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  • Articles  (611,517)
  • American Association for the Advancement of Science  (369,588)
  • American Institute of Physics (AIP)  (241,929)
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  • 1
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    The Kamil Crater in Egypt (2010)
    American Association for the Advancement of Science
    Details
    Publication Date: 2020-12-21
    Description: BREVIA
    Description: We report on the discovery in southern Egypt of an impact crater 45 m in diameter with a pristine rayed structure. Such pristine structures have been previously observed only on atmosphereless rocky or icy planetary bodies in the Solar System. This feature and the association with an iron meteorite impactor and shock metamorphism provides a unique picture of small-scale hypervelocity impacts on the Earth's crust. Contrary to current geophysical models, ground data indicate that iron meteorites with masses of the order of tens of tons can penetrate the atmosphere without significant fragmentation.
    Description: Published
    Description: 804
    Description: 1.8. Osservazioni di geofisica ambientale
    Description: 3.8. Geofisica per l'ambiente
    Description: JCR Journal
    Description: open
    Keywords: Impact crater ; Egypt ; geophysical exploration ; ataxite ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 2
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    An aerobic eukaryotic parasite with functional mitochondria that likely lacks a mitochondrial genome (2019)
    American Association for the Advancement of Science
    In:  EPIC3Science Advances, American Association for the Advancement of Science, 5(4), ISSN: 2375-2548
    Details
    Publication Date: 2020-02-12
    Description: Dinoflagellates are microbial eukaryotes that have exceptionally large nuclear genomes; however, their organelle genomes are small and fragmented and contain fewer genes than those of other eukaryotes. The genus Amoebophrya (Syndiniales) comprises endoparasites with high genetic diversity that can infect other dinoflagellates, such as those forming harmful algal blooms (e.g., Alexandrium). We sequenced the genome (~100 Mb) of Amoebophrya ceratii to investigate the early evolution of genomic characters in dinoflagellates. The A. ceratii genome encodes almost all essential biosynthetic pathways for self-sustaining cellular metabolism, suggesting a limited dependency on its host. Although dinoflagellates are thought to have descended from a photosynthetic ancestor, A. ceratii appears to have completely lost its plastid and nearly all genes of plastid origin. Functional mitochondria persist in all life stages of A. ceratii, but we found no evidence for the presence of a mitochondrial genome. Instead, all mitochondrial proteins appear to be lost or encoded in the A. ceratii nucleus.
    Repository Name: EPIC Alfred Wegener Institut
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  • 3
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    Thermal bottlenecks in the life cycle define climate vulnerability of fish (2020)
    American Association for the Advancement of Science
    In:  EPIC3Science, American Association for the Advancement of Science, 369(6499), pp. 65-70, ISSN: 1095-9203
    Details
    Publication Date: 2021-05-05
    Description: Species’ vulnerability to climate change depends on the most temperature-sensitive life stages, but for major animal groups such as fish, life cycle bottlenecks are often not clearly defined. We used observational, experimental, and phylogenetic data to assess stage-specific thermal tolerance metrics for 694 marine and freshwater fish species from all climate zones. Our analysis shows that spawning adults and embryos consistently have narrower tolerance ranges than larvae and nonreproductive adults and are most vulnerable to climate warming. The sequence of stage-specific thermal tolerance corresponds with the oxygen-limitation hypothesis, suggesting a mechanistic link between ontogenetic changes in cardiorespiratory (aerobic) capacity and tolerance to temperature extremes. A logarithmic inverse correlation between the temperature dependence of physiological rates (development and oxygen consumption) and thermal tolerance range is proposed to reflect a fundamental, energetic trade-off in thermal adaptation. Scenario-based climate projections considering the most critical life stages (spawners and embryos) clearly identify the temperature requirements for reproduction as a critical bottleneck in the life cycle of fish. By 2100, depending on the Shared Socioeconomic Pathway (SSP) scenario followed, the percentages of species potentially affected by water temperatures exceeding their tolerance limit for reproduction range from ~10% (SSP 1–1.9) to ~60% (SSP 5–8.5). Efforts to meet ambitious climate targets (SSP 1–1.9) could therefore benefit many fish species and people who depend on healthy fish stocks.
    Repository Name: EPIC Alfred Wegener Institut
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  • 4
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    Brazil oil spill response: Protect rhodolith beds (2020)
    American Association for the Advancement of Science
    In:  EPIC3Science, American Association for the Advancement of Science, 367(6474), pp. 156-156
    Details
    Publication Date: 2020-01-19
    Repository Name: EPIC Alfred Wegener Institut
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  • 5
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    Thermal stress reduces pocilloporid coral resilience to ocean acidification by impairing control over calcifying fluid chemistry (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science Advances, American Association for the Advancement of Science, 7
    Details
    Publication Date: 2021-01-25
    Repository Name: EPIC Alfred Wegener Institut
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  • 6
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    Time-resolved seismic tomography detects magma intrusions at Mt. Etna (2007)
    American Association for the Advancement of Science
    Details
    Publication Date: 2017-04-04
    Description: The continuous volcanic and seismic activity at Mount Etna makes this volcano an important laboratory for seismological and geophysical studies. We used repeated three-dimensional tomography to detect variations in elastic parameters during different volcanic cycles, before and during the October 2002–January 2003 flank eruption. Well-defined anomalous low P- to S-wave velocity ratio volumes were revealed. Absent during the pre-eruptive period, the anomalies trace the intrusion of volatile-rich (Q4 weight percent) basaltic magma, most of which rose up only a few months before the onset of eruption. The observed time changes of velocity anomalies suggest that four-dimensional tomography provides a basis for more efficient volcano monitoring and shortand midterm eruption forecasting of explosive activity.
    Description: Published
    Description: 821-823
    Description: reserved
    Keywords: NONE ; 04. Solid Earth::04.01. Earth Interior::04.01.02. Geological and geophysical evidences of deep processes ; 04. Solid Earth::04.06. Seismology::04.06.07. Tomography and anisotropy ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 7
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    Earth's Degassing: A Missing Ethane and Propane Source (2009)
    American Association for the Advancement of Science
    Details
    Publication Date: 2017-04-04
    Description: BREVIA
    Description: Current emission inventories require an additional "unknown" source to balance the global atmospheric budgets of ethane (C2H6). Here, we provide evidence that a substantial part of the missing source can be attributed to natural gas seepage from petroliferous, geothermal, and volcanic areas. Such geologic sources also inject propane (C3H8) into the atmosphere. The analysis of a large data set of methane (CH4), ethane, and propane concentrations in surface gas emissions of 238 sites from different geographic and geologic areas, coupled with published estimates of geomethane emissions, suggests that Earth's degassing accounts for at least 17% and 10% of total ethane and propane emissions, respectively.
    Description: Published
    Description: 478
    Description: 3.8. Geofisica per l'ambiente
    Description: JCR Journal
    Description: reserved
    Keywords: Ethane ; Propane ; Geologic emissions ; Seepage ; 03. Hydrosphere::03.04. Chemical and biological::03.04.05. Gases
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 8
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    Tidal Modulation of Nonvolcanic Tremor (2008)
    American Association for the Advancement of Science
    Details
    Publication Date: 2017-04-04
    Description: Episodes of nonvolcanic tremor and accompanying slow slip recently have been observed in the subduction zones of Japan and Cascadia. In Cascadia, such episodes typically last a few weeks, and differ from “normal” earthquakes in their source location and momentduration scaling. The three most recent episodes in the Puget Sound/Southern Vancouver Island portion of the Cascadia subduction zone have been exceptionally well recorded. In each episode, we see clear pulsing of tremor activity with periods of 12.4 and 24-25 hours, the same as the principal lunar and lunisolar tides. This indicates that the small stresses associated with the solid-earth and ocean tides influence the genesis of tremor much more effectively than they do “normal” earthquakes. Because the lithostatic stresses are 105 times larger than those associated with the tides, we argue that tremor occurs on very weak faults.
    Description: Published
    Description: 186 -189
    Description: 3.1. Fisica dei terremoti
    Description: JCR Journal
    Description: reserved
    Keywords: Nonvolcanic ; tremor ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.06. Seismology::04.06.02. Earthquake interactions and probability ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
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    Figure 1 of: Pelagic sediments (1961)
    American Association for the Advancement of Science
    In:  EPIC3New York, American Association for the Advancement of Science
    Details
    Publication Date: 2016-01-07
    Repository Name: EPIC Alfred Wegener Institut
    Type: PANGAEA Documentation , notRev
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  • 10
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    Boundary condition of grounding lines prior to collapse, Larsen-B Ice Shelf, Antarctica (2014)
    American Association for the Advancement of Science
    In:  EPIC3Science, American Association for the Advancement of Science, 345(6202), pp. 1354-1358
    Details
    Publication Date: 2019-01-15
    Description: Grounding zones, where ice sheets transition between resting on bedrock to full floatation, help regulate ice flow. Exposure of the sea floor by the 2002 Larsen-B Ice Shelf collapse allowed detailed morphologic mapping and sampling of the embayment sea floor. Marine geophysical data collected in 2006 reveal a large, arcuate, complex grounding zone sediment system at the front of Crane Fjord. Radiocarbon-constrained chronologies from marine sediment cores indicate loss of ice contact with the bed at this site about 12,000 years ago. Previous studies and morphologic mapping of the fjord suggest that the Crane Glacier grounding zone was well within the fjord before 2002 and did not retreat further until after the ice shelf collapse. This implies that the 2002 Larsen-B Ice Shelf collapse likely was a response to surface warming rather than to grounding zone instability, strengthening the idea that surface processes controlled the disintegration of the Larsen Ice Shelf .
    Repository Name: EPIC Alfred Wegener Institut
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  • 11
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    Climbing the crustal ladder : magma storage-depth evolution during a volcanic flare-up (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaap7567, doi:10.1126/sciadv.aap7567.
    Description: Very large eruptions (〉50 km3) and supereruptions (〉450 km3) reveal Earth’s capacity to produce and store enormous quantities (〉1000 km3) of crystal-poor, eruptible magma in the shallow crust. We explore the interplay between crustal evolution and volcanism during a volcanic flare-up in the Taupo Volcanic Zone (TVZ, New Zealand) using a combination of quartz-feldspar-melt equilibration pressures and time scales of quartz crystallization. Over the course of the flare-up, crystallization depths became progressively shallower, showing the gradual conditioning of the crust. Yet, quartz crystallization times were invariably very short (〈100 years), demonstrating that very large reservoirs of eruptible magma were transient crustal features. We conclude that the dynamic nature of the TVZ crust favored magma eruption over storage. Episodic tapping of eruptible magmas likely prevented a supereruption. Instead, multiple very large bodies of eruptible magma were assembled and erupted in decadal time scales.
    Description: This work was supported by the NSF (EAR-1151337) and by two Vanderbilt University Discovery Grants.
    Repository Name: Woods Hole Open Access Server
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  • 12
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    Future climate response to Antarctic Ice Sheet melt caused by anthropogenic warming (2020)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Sadai, S., Condron, A., DeConto, R., & Pollard, D. Future climate response to Antarctic Ice Sheet melt caused by anthropogenic warming. Science Advances, 6(39), (2020): eaaz1169, doi:10.1126/sciadv.aaz1169.
    Description: Meltwater and ice discharge from a retreating Antarctic Ice Sheet could have important impacts on future global climate. Here, we report on multi-century (present–2250) climate simulations performed using a coupled numerical model integrated under future greenhouse-gas emission scenarios IPCC RCP4.5 and RCP8.5, with meltwater and ice discharge provided by a dynamic-thermodynamic ice sheet model. Accounting for Antarctic discharge raises subsurface ocean temperatures by 〉1°C at the ice margin relative to simulations ignoring discharge. In contrast, expanded sea ice and 2° to 10°C cooler surface air and surface ocean temperatures in the Southern Ocean delay the increase of projected global mean anthropogenic warming through 2250. In addition, the projected loss of Arctic winter sea ice and weakening of the Atlantic Meridional Overturning Circulation are delayed by several decades. Our results demonstrate a need to accurately account for meltwater input from ice sheets in order to make confident climate predictions.
    Description: This research was supported by the NSF Office of Polar Programs through NSF grant 1443347, the Biological and Environmental Research (BER) division of the U.S. Department of Energy through grant DE-SC0019263, the NSF through ICER 1664013, and by a grant to the NASA Sea Level Science Team 80NSSC17K0698.
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  • 13
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    Barium isotope evidence for pervasive sediment recycling in the upper mantle (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaas8675, doi: 10.1126/sciadv.aas8675.
    Description: The upper mantle, as sampled by mid-ocean ridge basalts (MORBs), exhibits significant chemical variability unrelated to mechanisms of melt extraction at ridges. We show that barium isotope variations in global MORBs vary systematically with radiogenic isotopes and trace element ratios, which reflects mixing between depleted and enriched MORB melts. In addition, modern sediments and enriched MORBs share similar Ba isotope signatures. Using modeling, we show that addition of ~0.1% by weight of sediment components into the depleted mantle in subduction zones must impart a sedimentary Ba signature to the overlying mantle and induce low-degree melting that produces the enriched MORB reservoir. Subsequently, these enriched domains convect toward mid-ocean ridges and produce radiogenic isotope variation typical of enriched MORBs. This mechanism can explain the chemical and isotopic features of enriched MORBs and provide strong evidence for pervasive sediment recycling in the upper mantle.
    Description: This study was supported by NSF grants EAR-1119373 and EAR-1427310 to S.G.N.
    Repository Name: Woods Hole Open Access Server
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  • 14
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    Natural climate solutions for the United States (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaat1869, doi:10.1126/sciadv.aat1869.
    Description: Limiting climate warming to 〈2°C requires increased mitigation efforts, including land stewardship, whose potential in the United States is poorly understood. We quantified the potential of natural climate solutions (NCS)—21 conservation, restoration, and improved land management interventions on natural and agricultural lands—to increase carbon storage and avoid greenhouse gas emissions in the United States. We found a maximum potential of 1.2 (0.9 to 1.6) Pg CO2e year−1, the equivalent of 21% of current net annual emissions of the United States. At current carbon market prices (USD 10 per Mg CO2e), 299 Tg CO2e year−1 could be achieved. NCS would also provide air and water filtration, flood control, soil health, wildlife habitat, and climate resilience benefits.
    Description: This study was made possible by funding from the Doris Duke Charitable Foundation. C.A.W. and H.G. acknowledge financial support from NASA’s Carbon Monitoring System program (NNH14ZDA001N-CMS) under award NNX14AR39G. S.D.B. acknowledges support from the DOE’s Office of Biological and Environmental Research Program under the award DE-SC0014416. J.W.F. acknowledges financial support from the Florida Coastal Everglades Long-Term Ecological Research program under National Science Foundation grant no. DEB-1237517.
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  • 15
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    Warming of the interior Arctic Ocean linked to sea ice losses at the basin margins (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaat6773, doi:10.1126/sciadv.aat6773.
    Description: Arctic Ocean measurements reveal a near doubling of ocean heat content relative to the freezing temperature in the Beaufort Gyre halocline over the past three decades (1987–2017). This warming is linked to anomalous solar heating of surface waters in the northern Chukchi Sea, a main entryway for halocline waters to join the interior Beaufort Gyre. Summer solar heat absorption by the surface waters has increased fivefold over the same time period, chiefly because of reduced sea ice coverage. It is shown that the solar heating, considered together with subduction rates of surface water in this region, is sufficient to account for the observed halocline warming. Heat absorption at the basin margins and its subsequent accumulation in the ocean interior, therefore, have consequences for Beaufort Gyre sea ice beyond the summer season.
    Description: Support was provided by the National Science Foundation Division of Polar Programs under award numbers 1303644, 1350046, and 1603660.
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  • 16
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    A continuous pathway for fresh water along the East Greenland shelf (2020)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Foukal, N. P., Gelderloos, R., & Pickart, R. S. A continuous pathway for fresh water along the East Greenland shelf. Science Advances, 6(43), (2020): eabc4254, doi:10.1126/sciadv.abc4254.
    Description: Export from the Arctic and meltwater from the Greenland Ice Sheet together form a southward-flowing coastal current along the East Greenland shelf. This current transports enough fresh water to substantially alter the large-scale circulation of the North Atlantic, yet the coastal current’s origin and fate are poorly known due to our lack of knowledge concerning its north-south connectivity. Here, we demonstrate how the current negotiates the complex topography of Denmark Strait using in situ data and output from an ocean circulation model. We determine that the coastal current north of the strait supplies half of the transport to the coastal current south of the strait, while the other half is sourced from offshore via the shelfbreak jet, with little input from the Greenland Ice Sheet. These results indicate that there is a continuous pathway for Arctic-sourced fresh water along the entire East Greenland shelf from Fram Strait to Cape Farewell.
    Description: Funding for this work comes from the NSF under grant numbers OCE-1756361 and OCE-1558742 (N.P.F. and R.S.P.) and grant numbers OCE-1756863 and OAC-1835640 (R.G.).
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  • 17
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    Production, use, and fate of all plastics ever made (2017)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 3 (2017): e1700782, doi:10.1126/sciadv.1700782.
    Description: Plastics have outgrown most man-made materials and have long been under environmental scrutiny. However, robust global information, particularly about their end-of-life fate, is lacking. By identifying and synthesizing dispersed data on production, use, and end-of-life management of polymer resins, synthetic fibers, and additives, we present the first global analysis of all mass-produced plastics ever manufactured. We estimate that 8300 million metric tons (Mt) as of virgin plastics have been produced to date. As of 2015, approximately 6300 Mt of plastic waste had been generated, around 9% of which had been recycled, 12% was incinerated, and 79% was accumulated in landfills or the natural environment. If current production and waste management trends continue, roughly 12,000 Mt of plastic waste will be in landfills or in the natural environment by 2050.
    Description: R.G. was supported by the NSF Chemical, Bioengineering, Environmental and Transport Systems grant #1335478.
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  • 18
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    Constraining the rate of oceanic deoxygenation leading up to a Cretaceous Oceanic Anoxic Event (OAE-2: ~94 Ma) (2017)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-25
    Description: © The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 3 (2017): e1701020, doi:10.1126/sciadv.1701020.
    Description: The rates of marine deoxygenation leading to Cretaceous Oceanic Anoxic Events are poorly recognized and constrained. If increases in primary productivity are the primary driver of these episodes, progressive oxygen loss from global waters should predate enhanced carbon burial in underlying sediments—the diagnostic Oceanic Anoxic Event relic. Thallium isotope analysis of organic-rich black shales from Demerara Rise across Oceanic Anoxic Event 2 reveals evidence of expanded sediment-water interface deoxygenation ~43 ± 11 thousand years before the globally recognized carbon cycle perturbation. This evidence for rapid oxygen loss leading to an extreme ancient climatic event has timely implications for the modern ocean, which is already experiencing large-scale deoxygenation.
    Description: We would like to acknowledge support from the NSF grant OCE 1434785 (to J.D.O. and S.G.N.), the NASA Exobiology grant NNX16AJ60G (to J.D.O. and S.G.N.), a WHOI Summer Student Fellowship (to C.M.O.), and an Agouron Postdoctoral Fellowship (to J.D.O.). This material is based on work supported by the NSF Graduate Research Fellowship Program under grant no. 026257-001.
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  • 19
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    Revisiting carbon flux through the ocean's twilight zone (2010)
    American Association for the Advancement of Science
    Details
    Publication Date: 2017-01-04
    Description: Citation only. Published in Science 316: 567-570, doi: 10.1126/science.1137959
    Description: Funding was obtained primarily through the NSF, Ocean Sciences Programs in Chemical and Biological Oceanography, with additional support from the U.S. Department of Energy, Office of Science, Biological and Environmental Research Program, and other national programs, including the Australian Cooperative Research Centre program and Australian Antarctic Division.
    Keywords: Carbon flux ; Carbon sequestration ; Biological pump
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  • 20
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    Agreement between reconstructed and modeled boreal precipitation of the Last Interglacial (2019)
    American Association for the Advancement of Science
    In:  EPIC3Science Advances, American Association for the Advancement of Science, 5(11), pp. eaax7047, ISSN: 2375-2548
    Details
    Publication Date: 2019-11-25
    Description: The last extended time period when climate may have been warmer than today was during the Last Interglacial (LIG; ca. 129 to 120 thousand years ago). However, a global view of LIG precipitation is lacking. Here, seven new LIG climate models are compared to the first global database of proxies for LIG precipitation. In this way, models are assessed in their ability to capture important hydroclimatic processes during a different climate. The models can reproduce the proxy-based positive precipitation anomalies from the preindustrial period over much of the boreal continents. Over the Southern Hemisphere, proxy-model agreement is partial. In models, LIG boreal monsoons have 42% wider area than in the preindustrial and produce 55% more precipitation and 50% more extreme precipitation. Austral monsoons are weaker. The mechanisms behind these changes are consistent with stronger summer radiative forcing over boreal high latitudes and with the associated higher temperatures during the LIG.
    Repository Name: EPIC Alfred Wegener Institut
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  • 21
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    Biogenic formation of amorphous carbon by anaerobic methanotrophs and select methanogens (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science advances, American Association for the Advancement of Science, 7(44), pp. eabg9739
    Details
    Publication Date: 2021-12-05
    Description: Elemental carbon exists in different structural forms including graphite, diamond, fullerenes, and amorphous carbon. In nature, these materials are produced through abiotic chemical processes under high temperature and pressure but are considered generally inaccessible to biochemical synthesis or breakdown. Here, we identified and characterized elemental carbon isolated from consortia of anaerobic methanotrophic archaea (ANME) and sulfate-reducing bacteria (SRB), which together carry out the anaerobic oxidation of methane (AOM). Two different AOM consortia, ANME-1a/HotSeep-1 and ANME-2a/c/Seep-SRB, produce a black material with similar characteristics to disordered graphite and amorphous carbon. Stable isotope probing studies revealed that the carbon is microbially generated during AOM. In addition, we found that select methanogens also produce amorphous carbon with similar characteristics to the carbon from AOM consortia. Biogenic amorphous carbon may serve as a conductive element to facilitate electron transfer, or redox active functional groups associated with the carbon could act as electron donors and acceptors.
    Repository Name: EPIC Alfred Wegener Institut
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  • 22
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    Crystal structure of a key enzyme for anaerobic ethane activation (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science, American Association for the Advancement of Science, 373(6550), pp. 118-121
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    Publication Date: 2021-10-20
    Repository Name: EPIC Alfred Wegener Institut
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  • 23
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    A methylotrophic origin of methanogenesis and early divergence of anaerobic multicarbon alkane metabolism (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science advances, American Association for the Advancement of Science, 7(27), pp. eabj1453
    Details
    Publication Date: 2021-10-20
    Description: Methanogens are considered as one of the earliest life forms on Earth, and together with anaerobic methane-oxidizing archaea, they have crucial effects on climate stability. However, the origin and evolution of anaerobic alkane metabolism in the domain Archaea remain controversial. Here, we present evidence that methylotrophic methanogenesis was the ancestral form of this metabolism. Carbon dioxide–reducing methanogenesis developed later through the evolution of tetrahydromethanopterin S-methyltransferase, which linked methanogenesis to the Wood-Ljungdahl pathway for energy conservation. Anaerobic multicarbon alkane metabolisms in Archaea also originated early, with genes coding for the activation of short-chain or even long-chain alkanes likely evolving from an ethane-metabolizing ancestor. These genes were likely horizontally transferred to multiple archaeal clades including Candidatus (Ca.) Bathyarchaeia, Ca. Lokiarchaeia, Ca. Hadarchaeia, and the methanogenic Ca. Methanoliparia.
    Repository Name: EPIC Alfred Wegener Institut
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    Sulfate-dependent reversibility of intracellular reactions explains the opposing isotope effects in the anaerobic oxidation of methane (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science Advances, American Association for the Advancement of Science, 7(19), pp. eabe4939
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    Publication Date: 2021-10-20
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    Geodetic measurements reveal similarities between Last Glacial Maximum and present-day mass loss from the Greenland ice sheet (2016)
    American Association for the Advancement of Science
    In:  EPIC3Science Advances, American Association for the Advancement of Science, 2(9), pp. e1600931
    Details
    Publication Date: 2022-06-20
    Description: Accurate quantification of the millennial-scale mass balance of the Greenland ice sheet (GrIS) and its contribution to global sea-level rise remain challenging because of sparse in situ observations in key regions. Glacial isostatic adjustment (GIA) is the ongoing response of the solid Earth to ice and ocean load changes occurring since the Last Glacial Maximum (LGM; ~21 thousand years ago) and may be used to constrain the GrIS deglaciation history. We use data from the Greenland Global Positioning System network to directly measure GIA and estimate basin-wide mass changes since the LGM. Unpredicted, large GIA uplift rates of +12 mm/year are found in southeast Greenland. These rates are due to low upper mantle viscosity in the region, from when Greenland passed over the Iceland hot spot about 40 million years ago. This region of concentrated soft rheology has a profound influence on reconstructing the deglaciation history of Greenland. We reevaluate the evolution of the GrIS since LGM and obtain a loss of 1.5-m sea-level equivalent from the northwest and southeast. These same sectors are dominating modern mass loss. We suggest that the present destabilization of these marine-based sectors may increase sea level for centuries to come. Our new deglaciation history and GIA uplift estimates suggest that studies that use the Gravity Recovery and Climate Experiment satellite mission to infer present-day changes in the GrIS may have erroneously corrected for GIA and underestimated the mass loss by about 20 gigatons/year.
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    Archean cratonic mantle recycled at a mid-ocean ridge (2022)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-09-13
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Liu, C.-Z., Dick, H. J. B., Mitchell, R. N., Wei, W., Zhang, Z.-Y., Hofmann, A. W., Yang, J.-F., & Li, Y. Archean cratonic mantle recycled at a mid-ocean ridge. Science Advances, 8(22), (2022): eabn6749, https://doi.org/10.1126/sciadv.abn6749.
    Description: Basalts and mantle peridotites of mid-ocean ridges are thought to sample Earth’s upper mantle. Osmium isotopes of abyssal peridotites uniquely preserve melt extraction events throughout Earth history, but existing records only indicate ages up to ~2 billion years (Ga) ago. Thus, the memory of the suspected large volumes of mantle lithosphere that existed in Archean time (〉2.5 Ga) has apparently been lost somehow. We report abyssal peridotites with melt-depletion ages up to 2.8 Ga, documented by extremely unradiogenic 187Os/188Os ratios (to as low as 0.1095) and refractory major elements that compositionally resemble the deep keels of Archean cratons. These oceanic rocks were thus derived from the once-extensive Archean continental keels that have been dislodged and recycled back into the mantle, the feasibility of which we confirm with numerical modeling. This unexpected connection between young oceanic and ancient continental lithosphere indicates an underappreciated degree of compositional recycling over time.
    Description: This study was financially supported by the National Science Fund for Distinguished Young Scholars 42025201 (to C.-Z.L.), the National Key Research and Development Project of China 2020YFA0714801 (to C.-Z.L.), the Strategic Priority Research Program of the Chinese Academy of Sciences XDA13010106 (to C.-Z.L.), the Strategic Priority Research Program of the Chinese Academy of Sciences XDB42020301 (to C.-Z.L.), and NSF grants 2114652 and 1657983 (to H.J.B.D.).
    Repository Name: Woods Hole Open Access Server
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    Multiple integrated metabolic strategies allow foraminiferan protists to thrive in anoxic marine sediments (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Gomaa, F., Utter, D. R., Powers, C., Beaudoin, D. J., Edgcomb, V. P., Filipsson, H. L., Hansel, C. M., Wankel, S. D., Zhang, Y., & Bernhard, J. M. Multiple integrated metabolic strategies allow foraminiferan protists to thrive in anoxic marine sediments. Science Advances, 7(22), (2021): eabf1586, https://doi.org/10.1126/sciadv.abf1586.
    Description: Oceanic deoxygenation is increasingly affecting marine ecosystems; many taxa will be severely challenged, yet certain nominally aerobic foraminifera (rhizarian protists) thrive in oxygen-depleted to anoxic, sometimes sulfidic, sediments uninhabitable to most eukaryotes. Gene expression analyses of foraminifera common to severely hypoxic or anoxic sediments identified metabolic strategies used by this abundant taxon. In field-collected and laboratory-incubated samples, foraminifera expressed denitrification genes regardless of oxygen regime with a putative nitric oxide dismutase, a characteristic enzyme of oxygenic denitrification. A pyruvate:ferredoxin oxidoreductase was highly expressed, indicating the capability for anaerobic energy generation during exposure to hypoxia and anoxia. Near-complete expression of a diatom’s plastid genome in one foraminiferal species suggests kleptoplasty or sequestration of functional plastids, conferring a metabolic advantage despite the host living far below the euphotic zone. Through a unique integration of functions largely unrecognized among “typical” eukaryotes, benthic foraminifera represent winning microeukaryotes in the face of ongoing oceanic deoxygenation.
    Description: his project was funded by the U.S. NSF IOS 1557430 and 1557566. H.L.F. acknowledges support from the Swedish Research Council VR (grant number 2017-04190).
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    Postmelting hydrogen enrichment in the oceanic lithosphere (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Le Roux, V., Urann, B. M., Brunelli, D., Bonatti, E., Cipriani, A., Demouchy, S., & Monteleone, B. D. Postmelting hydrogen enrichment in the oceanic lithosphere. Science Advances, 7(24), (2021): eabf6071, https://doi.org/10.1126/sciadv.abf6071.
    Description: The large range of H2O contents recorded in minerals from exhumed mantle rocks has been challenging to interpret, as it often records a combination of melting, metasomatism, and diffusional processes in spatially isolated samples. Here, we determine the temporal variations of H2O contents in pyroxenes from a 24-Ma time series of abyssal peridotites exposed along the Vema fracture zone (Atlantic Ocean). The H2O contents of pyroxenes correlate with both crustal ages and pyroxene chemistry and increase toward younger and more refractory peridotites. These variations are inconsistent with residual values after melting and opposite to trends often observed in mantle xenoliths. Postmelting hydrogen enrichment occurred by ionic diffusion during cryptic metasomatism of peridotite residues by low-degree, volatile-rich melts and was particularly effective in the most depleted peridotites. The presence of hydrous melts under ridges leads to widespread hydrogen incorporation in the oceanic lithosphere, likely lowering mantle viscosity compared to dry models.
    Description: Funding for this study was supported by NSF EAR-P&G 1524311 and 1839128 to V.L.R. and the Andrew W. Mellon Foundation Award for Innovative Research to V.L.R. A.C. and D.B. were funded by the Italian Programma di Rilevante Interesse Nazionale PRIN 20178LPCPW and PRIN2017KY5ZX8, respectively. Revisions were performed within the duration of a “Visiting Scholar at SCIENCE 2020” award to V.L.R. (University of Copenhagen, Denmark), with support from the Department of Geosciences and Natural Resource Management, Section for Geology.
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    Remote and local drivers of Pleistocene South Asian summer monsoon precipitation: a test for future predictions (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Clemens, S. C., Yamamoto, M., Thirumalai, K., Giosan, L., Richey, J. N., Nilsson-Kerr, K., Rosenthal, Y., Anand, P., & McGrath, S. M. Remote and local drivers of Pleistocene South Asian summer monsoon precipitation: a test for future predictions. Science Advances, 7(23), (2021): eabg3848, https://doi.org/10.1126/sciadv.abg3848.
    Description: South Asian precipitation amount and extreme variability are predicted to increase due to thermodynamic effects of increased 21st-century greenhouse gases, accompanied by an increased supply of moisture from the southern hemisphere Indian Ocean. We reconstructed South Asian summer monsoon precipitation and runoff into the Bay of Bengal to assess the extent to which these factors also operated in the Pleistocene, a time of large-scale natural changes in carbon dioxide and ice volume. South Asian precipitation and runoff are strongly coherent with, and lag, atmospheric carbon dioxide changes at Earth’s orbital eccentricity, obliquity, and precession bands and are closely tied to cross-equatorial wind strength at the precession band. We find that the projected monsoon response to ongoing, rapid high-latitude ice melt and rising carbon dioxide levels is fully consistent with dynamics of the past 0.9 million years.
    Description: S.C.C. and S.M.M. were supported by U.S. NSF OCE1634774. M.Y. was funded by JSPS grants JPMXS05R2900001 and 19H05595 and JAMSTEC Exp. 353 postcruise study. K.N.-K. and P.A. were supported by UK-IODP, Open University, and NERC (NE/L002493/1), K.T. was supported by the Technology and Research Initiative Fund, Arizona Board of Regents.
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    Groundwater residence time estimates obscured by anthropogenic carbonate (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Seltzer, A. M., Bekaert, D. V., Barry, P. H., Durkin, K. E., Mace, E. K., Aalseth, C. E., Zappala, J. C., Mueller, P., Jurgens, B., & Kulongoski, J. T. Groundwater residence time estimates obscured by anthropogenic carbonate. Science Advances, 7(17), (2021): eabf3503, https://doi.org/10.1126/sciadv.abf3503.
    Description: Groundwater is an important source of drinking and irrigation water. Dating groundwater informs its vulnerability to contamination and aids in calibrating flow models. Here, we report measurements of multiple age tracers (14C, 3H, 39Ar, and 85Kr) and parameters relevant to dissolved inorganic carbon (DIC) from 17 wells in California’s San Joaquin Valley (SJV), an agricultural region that is heavily reliant on groundwater. We find evidence for a major mid-20th century shift in groundwater DIC input from mostly closed- to mostly open-system carbonate dissolution, which we suggest is driven by input of anthropogenic carbonate soil amendments. Crucially, enhanced open-system dissolution, in which DIC equilibrates with soil CO2, fundamentally affects the initial 14C activity of recently recharged groundwater. Conventional 14C dating of deeper SJV groundwater, assuming an open system, substantially overestimates residence time and thereby underestimates susceptibility to modern contamination. Because carbonate soil amendments are ubiquitous, other groundwater-reliant agricultural regions may be similarly affected.
    Description: his work was conducted as a part of the USGS National Water Quality Assessment Program (NAWQA) Enhanced Trends Project (https://water.usgs.gov/nawqa/studies/gwtrends/). Measurements at Argonne National Laboratory were supported by Department of Energy, Office of Science under contract DE-AC02-06CH11357. Measurements at Pacific Northwest National Laboratory were part of the Ultra-Sensitive Nuclear Measurements Initiative conducted under the Laboratory Directed Research and Development Program. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. This work was also partially supported by NSF award OCE-1923915 (to A.M.S. and P.H.B. at WHOI).
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    Serpentinite-derived slab fluids control the oxidation state of the subarc mantle (2022)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Zhang, Y., Gazel, E., Gaetani, G. A., & Klein, F. Serpentinite-derived slab fluids control the oxidation state of the subarc mantle. Science Advances, 7(48), (2021): eabj2515, https://doi.org/10.1126/sciadv.abj2515.
    Description: Recent geochemical evidence confirms the oxidized nature of arc magmas, but the underlying processes that regulate the redox state of the subarc mantle remain yet to be determined. We established a link between deep subduction-related fluids derived from dehydration of serpentinite ± altered oceanic crust (AOC) using B isotopes and B/Nb as fluid proxies, and the oxidized nature of arc magmas as indicated by Cu enrichment during magma evolution and V/Yb. Our results suggest that arc magmas derived from source regions influenced by a greater serpentinite (±AOC) fluid component record higher oxygen fugacity. The incorporation of this component into the subarc mantle is controlled by the subduction system’s thermodynamic conditions and geometry. Our results suggest that the redox state of the subarc mantle is not homogeneous globally: Primitive arc magmas associated with flat, warm subduction are less oxidized overall than those generated in steep, cold subduction zones.
    Description: Y.Z. acknowledges funding from the National Science Foundation of China (91958213), the Chinese Academy of Sciences (XDB42020402), and the Shandong Provincial Natural Science Foundation, China (ZR2020QD068). This study was supported in part by the U.S. National Science Foundation NSF EAR 1826673 to E.G. and G.A.G. and OCE 1756349 to E.G.
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    Ocean deoxygenation and zooplankton: Very small oxygen differences matter (2019)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances, 4(12), (2018): eaau5180. doi: 10.1126/sciadv.aau5180.
    Description: Oxygen minimum zones (OMZs), large midwater regions of very low oxygen, are expected to expand as a result of climate change. While oxygen is known to be important in structuring midwater ecosystems, a precise and mechanistic understanding of the effects of oxygen on zooplankton is lacking. Zooplankton are important components of midwater food webs and biogeochemical cycles. Here, we show that, in the eastern tropical North Pacific OMZ, previously undescribed submesoscale oxygen variability has a direct effect on the distribution of many major zooplankton groups. Despite extraordinary hypoxia tolerance, many zooplankton live near their physiological limits and respond to slight (≤1%) changes in oxygen. Ocean oxygen loss (deoxygenation) may, thus, elicit major unanticipated changes to midwater ecosystem structure and function.
    Description: We thank the captain and crew of the R/V Sikuliaq (University of Alaska) and Scripps Institution of Oceanography for additional technical services. Thanks also to D. Ullman and D. Casagrande for Wire Flyer assistance; C. Matson and J. Calderwood for MOCNESS upgrades; S. Gordon (professional photographer, Open Boat Films LLC) for the photographs and movies; and A. Dymowska, J. Ivory, Y. Jin, J. McGreal, and N. Redmond for help at sea. Funding: Funding was provided by the NSF grants OCE1459243 (to K.F.W., C.R., and B.A.S.), OCE1458967 (to C.D.), DGE1244657 (to M.A.B.), and OCE1460819 (URI REU SURFO program to S.R.) plus funding from our respective institutions. Author contributions: K.F.W., B.A.S., C.R., and C.D. conceived the project. K.F.W. led the writing effort, with substantial contributions from all the authors. K.F.W. directed the MOCNESS component including zooplankton abundance and biomass quantification. B.A.S. directed the metabolic experiments and Tucker trawls. C.R. directed the Wire Flyer work. B.A.S., C.D., K.A.S.M., and M.A.B. developed the MI models. D.O., C.T.S., D.M., and S.R. processed and analyzed the zooplankton data. T.J.A. processed the MOCNESS hydrographic data. Competing interests: The authors declare that they have no competing interests. Data and materials availability: All data needed to evaluate the conclusions in the paper are present in the paper and/or the Supplementary Materials. Extensive files of continuous hydrographic data from transects are available from C.R. (Wire Flyer) and K.F.W. (MOCNESS). Additional data related to this paper may be requested from the authors.
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    Multiple carbon incorporation strategies support microbial survival in cold subseafloor crustal fluids (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Trembath-Reichert, E., Shah Walter, S. R., Ortiz, M. A. F., Carter, P. D., Girguis, P. R., & Huber, J. A. Multiple carbon incorporation strategies support microbial survival in cold subseafloor crustal fluids. Science Advances, 7(18), (2021): eabg0153, https://doi.org/10.1126/sciadv.abg0153.
    Description: Biogeochemical processes occurring in fluids that permeate oceanic crust make measurable contributions to the marine carbon cycle, but quantitative assessments of microbial impacts on this vast, subsurface carbon pool are lacking. We provide bulk and single-cell estimates of microbial biomass production from carbon and nitrogen substrates in cool, oxic basement fluids from the western flank of the Mid-Atlantic Ridge. The wide range in carbon and nitrogen incorporation rates indicates a microbial community well poised for dynamic conditions, potentially anabolizing carbon and nitrogen at rates ranging from those observed in subsurface sediments to those found in on-axis hydrothermal vent environments. Bicarbonate incorporation rates were highest where fluids are most isolated from recharging bottom seawater, suggesting that anabolism of inorganic carbon may be a potential strategy for supplementing the ancient and recalcitrant dissolved organic carbon that is prevalent in the globally distributed subseafloor crustal environment.
    Description: The Gordon and Betty Moore Foundation sponsored most of the observatory components at North Pond through grant GBMF1609. This work was supported by the National Science Foundation through grants NSF OCE-1745589, OCE-1635208, and OCE-1062006 to J.A.H. and NSF OCE-1635365 to P.R.G. and S.R.S.W.; NASA Postdoctoral Fellowship with the NASA Astrobiology Institute to E.T.-R.; L’Oréal USA For Women in Science Fellowship to E.T.-R.; and Woods Hole Partnership Education Program, sponsored by the Woods Hole Diversity Initiative to M.A.F.O. The Center for Dark Energy Biosphere Investigations (C-DEBI OCE-0939564) also supported the participation of J.A.H. and P.D.C. This is C-DEBI contribution number 564.
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    Reconciling evidence of oxidative weathering and atmospheric anoxia on Archean Earth (2021)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Johnson, A. C., Ostrander, C. M., Romaniello, S. J., Reinhard, C. T., Greaney, A. T., Lyons, T. W., & Anbar, A. D. Reconciling evidence of oxidative weathering and atmospheric anoxia on Archean Earth. Science Advances, 7(40), (2021): eabj0108, https://doi.org/10.1126/sciadv.abj0108.
    Description: Evidence continues to emerge for the production and low-level accumulation of molecular oxygen (O2) at Earth’s surface before the Great Oxidation Event. Quantifying this early O2 has proven difficult. Here, we use the distribution and isotopic composition of molybdenum in the ancient sedimentary record to quantify Archean Mo cycling, which allows us to calculate lower limits for atmospheric O2 partial pressures (PO2) and O2 production fluxes during the Archean. We consider two end-member scenarios. First, if O2 was evenly distributed throughout the atmosphere, then PO2 〉 10–6.9 present atmospheric level was required for large periods of time during the Archean eon. Alternatively, if O2 accumulation was instead spatially restricted (e.g., occurring only near the sites of O2 production), then O2 production fluxes 〉0.01 Tmol O2/year were required. Archean O2 levels were vanishingly low according to our calculations but substantially above those predicted for an abiotic Earth system.
    Description: We would like to thank our funding sources, including FESD “Dynamics of Earth System Oxygenation” (NSF EAR 1338810 to A.D.A.), NASA Earth and Space Science Fellowship awarded to A.C.J. (80NSSC17K0498), NSF EAR PF to A.C.J. (1952809), and WHOI Postdoctoral Fellowship to C.M.O. C.T.R. acknowledges support from the NASA Astrobiology Institute. We also acknowledge support from the Metal Utilization and Selection across Eons (MUSE) Interdisciplinary Consortium for Astrobiology Research, sponsored by the National Aeronautics and Space Administration Science Mission Directorate (19-ICAR19_2-0007).
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    Fossil records of early solar irradiation and cosmolocation of the CAI factory: a reappraisal (2021)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Bekaert, D. V., Auro, M., Shollenberger, Q. R., Liu, M.-C., Marschall, H., Burton, K. W., Jacobsen, B., Brennecka, G. A., McPherson, G. J., von Mutius, R., Sarafian, A., & Nielsen, S. G. Fossil records of early solar irradiation and cosmolocation of the CAI factory: a reappraisal. Science Advances, 7(40), (2021): eabg8329, https://doi.org/10.1126/sciadv.abg8329.
    Description: Calcium-aluminum–rich inclusions (CAIs) in meteorites carry crucial information about the environmental conditions of the nascent Solar System prior to planet formation. Based on models of 50V–10Be co-production by in-situ irradiation, CAIs are considered to have formed within ~0.1 AU from the proto-Sun. Here, we present vanadium (V) and strontium (Sr) isotopic co-variations in fine- and coarse-grained CAIs and demonstrate that kinetic isotope effects during partial condensation and evaporation best explain V isotope anomalies previously attributed to solar particle irradiation. We also report initial excesses of 10Be and argue that CV CAIs possess essentially a homogeneous level of 10Be, inherited during their formation. Based on numerical modeling of 50V–10Be co-production by irradiation, we show that CAI formation during protoplanetary disk build-up likely occurred at greater heliocentric distances than previously considered, up to planet-forming regions (~1AU), where solar particle fluxes were sufficiently low to avoid substantial in-situ irradiation of CAIs.
    Description: This study was funded by NASA Emerging Worlds grant NNX16AD36G to S.G.N. and prepared by LLNL under contract DE-AC52-07NA27344 with release number LLNL-JRNL-819045. M.C.L acknowledges the support by the NASA grant 80NSSC20K0759. The UCLA ion microprobe facility is partially supported by a grant from the NSF Instrumentation and Facilities program.
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    A global environmental crisis 42,000 years ago (2021)
    American Association for the Advancement of Science
    In:  EPIC3Science, American Association for the Advancement of Science, 371(6531), pp. 811-818
    Details
    Publication Date: 2022-10-01
    Description: Geological archives record multiple reversals of Earth's magnetic poles, but the global impacts of these events, if any, remain unclear. Uncertain radiocarbon calibration has limited investigation of the potential effects of the last major magnetic inversion, known as the Laschamps Excursion 41 to 42 thousand years ago (ka). We use ancient New Zealand kauri trees (Agathis australis) to develop a detailed record of atmospheric radiocarbon levels across the Laschamps Excursion. We precisely characterize the geomagnetic reversal and perform global chemistry-climate modeling and detailed radiocarbon dating of paleoenvironmental records to investigate impacts. We find that geomagnetic field minima ~42 ka, in combination with Grand Solar Minima, caused substantial changes in atmospheric ozone concentration and circulation, driving synchronous global climate shifts that caused major environmental changes, extinction events, and transformations in the archaeological record.
    Repository Name: EPIC Alfred Wegener Institut
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    Formation of the Isthmus of Panama (2016)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2016. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 2 (2016): e1600883, doi:10.1126/sciadv.1600883.
    Description: The formation of the Isthmus of Panama stands as one of the greatest natural events of the Cenozoic, driving profound biotic transformations on land and in the oceans. Some recent studies suggest that the Isthmus formed many millions of years earlier than the widely recognized age of approximately 3 million years ago (Ma), a result that if true would revolutionize our understanding of environmental, ecological, and evolutionary change across the Americas. To bring clarity to the question of when the Isthmus of Panama formed, we provide an exhaustive review and reanalysis of geological, paleontological, and molecular records. These independent lines of evidence converge upon a cohesive narrative of gradually emerging land and constricting seaways, with formation of the Isthmus of Panama sensu stricto around 2.8 Ma. The evidence used to support an older isthmus is inconclusive, and we caution against the uncritical acceptance of an isthmus before the Pliocene.
    Description: This study was supported by the Smithsonian Tropical Research Institute to A.O., J.B.C.J., N.K., and H.A.L.; the NSF (EAR 1325683) to A.O., P.G.R.-D., and E.L.G.; the National System of Investigators to A.O.; the Secretaría Nacional de Ciencia, Tecnología e Innovación (Panamá) to A.O., H.A.L., and S.E.C.; the U.S. Geological Survey to R.F.S.; and the Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina) to A.L.C., G.M.G., E.S., and L.S.
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    Sunlight-driven dissolution is a major fate of oil at sea (2022)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-06-09
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Freeman, D. H., & Ward, C. P. Sunlight-driven dissolution is a major fate of oil at sea. Science Advances, 8(7), (2022): eabl7605, https://doi.org/10.1126/sciadv.abl7605.
    Description: Oxygenation reactions initiated by sunlight can transform insoluble components of crude oil at sea into water-soluble products, a process called photo-dissolution. First reported a half century ago, photo-dissolution has never been included in spill models because key parameters required for rate modeling were unknown, including the wavelength and photon dose dependence. Here, we experimentally quantified photo-dissolution as a function of wavelength and photon dose, making possible a sensitivity analysis of environmental variables in hypothetical spill scenarios and a mass balance assessment for the 2010 Deepwater Horizon (DwH) spill. The sensitivity analysis revealed that rates were most sensitive to oil slick thickness, season/latitude, and wavelength and less sensitive to photon dose. We estimate that 3 to 17% (best estimate 8%) of DwH surface oil was subject to photo-dissolution, comparable in magnitude to other widely recognized fate processes. Our findings invite a critical reevaluation of surface oil budgets for both DwH and future spills at sea.
    Description: This work was supported by the Fisheries and Oceans Canada Multi-Partner Research Initiative award to C.P.W. (project #1.06), the NSF Graduate Research Fellowship awarded to D.H.F. (award #174530), and NSF-OCE grant #1841092 to C.P.W.
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    Surface warming-induced global acceleration of upper ocean currents (2022)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-07-25
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Peng, Q., Xie, S.-P., Wang, D., Huang, R. X., Chen, G., Shu, Y., Shi, J.-R., & Liu, W. Surface warming-induced global acceleration of upper ocean currents. Science Advances, 8(16), (2022): eabj8394, https://doi.org/10.1126/sciadv.abj8394.
    Description: How the ocean circulation changes in a warming climate is an important but poorly understood problem. Using a global ocean model, we decompose the problem into distinct responses to changes in sea surface temperature, salinity, and wind. Our results show that the surface warming effect, a robust feature of anthropogenic climate change, dominates and accelerates the upper ocean currents in 77% of the global ocean. Specifically, the increased vertical stratification intensifies the upper subtropical gyres and equatorial currents by shoaling these systems, while the differential warming between the Southern Ocean upwelling zone and the region to the north accelerates surface zonal currents in the Southern Ocean. In comparison, the wind stress and surface salinity changes affect regional current systems. Our study points a way forward for investigating ocean circulation change and evaluating the uncertainty.
    Description: Q.P. is supported by the National Natural Science Foundation of China (42005035), the Science and Technology Planning Project of Guangzhou (202102020935), and the Independent Research Project Program of State Key Laboratory of Tropical Oceanography (LTOZZ2102). D.W. is supported by the National Natural Science Foundation of China (92158204), and the Innovation Group Project of Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai) (311020004). S.-P.X. is supported by the National Science Foundation (AGS-1934392). Y.S. is supported by the National Key Research and Development Program of China (2016YFC1401702). G.C. is supported by National Natural Science Foundation of China (41822602). The numerical simulation is supported by the High-Performance Computing Division and HPC managers of W. Zhou and D. Sui in the South China Sea Institute of Oceanology.
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    Crystal aggregates record the pre-eruptive flow field in the volcanic conduit at Kilauea, Hawaii (2021)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in DiBenedetto, M., Qin, Z., & Suckale, J. Crystal aggregates record the pre-eruptive flow field in the volcanic conduit at Kilauea, Hawaii. Science Advances, 6(49), (2020): eabd4850, doi:10.1126/sciadv.abd4850.
    Description: Developing reliable, quantitative conduit models that capture the physical processes governing eruptions is hindered by our inability to observe conduit flow directly. The closest we get to direct evidence is testimony imprinted on individual crystals or bubbles in the conduit and preserved by quenching during the eruption. For example, small crystal aggregates in products of the 1959 eruption of Kīlauea Iki, Hawaii contain overgrown olivines separated by large, hydrodynamically unfavorable angles. The common occurrence of these aggregates calls for a flow mechanism that creates this crystal misorientation. Here, we show that the observed aggregates are the result of exposure to a steady wave field in the conduit through a customized, process-based model at the scale of individual crystals. We use this model to infer quantitative attributes of the flow at the time of aggregate formation; notably, the formation of misoriented aggregates is only reproduced in bidirectional, not unidirectional, conduit flow.
    Description: M.D. acknowledges support the Stanford Gerald J. Lieberman Fellowship and the Postdoctoral Scholarship from Woods Hole Oceanographic Institution.
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    The role of northeast pacific meltwater events in deglacial climate change (2020)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Praetorius, S. K., Condron, A., Mix, A. C., Walczak, M. H., McKay, J. L., & Du, J. The role of northeast pacific meltwater events in deglacial climate change. Science Advances, 6(9), (2020): eaay2915, doi:10.1126/sciadv.aay2915.
    Description: Columbia River megafloods occurred repeatedly during the last deglaciation, but the impacts of this fresh water on Pacific hydrography are largely unknown. To reconstruct changes in ocean circulation during this period, we used a numerical model to simulate the flow trajectory of Columbia River megafloods and compiled records of sea surface temperature, paleo-salinity, and deep-water radiocarbon from marine sediment cores in the Northeast Pacific. The North Pacific sea surface cooled and freshened during the early deglacial (19.0-16.5 ka) and Younger Dryas (12.9-11.7 ka) intervals, coincident with the appearance of subsurface water masses depleted in radiocarbon relative to the sea surface. We infer that Pacific meltwater fluxes contributed to net Northern Hemisphere cooling prior to North Atlantic Heinrich Events, and again during the Younger Dryas stadial. Abrupt warming in the Northeast Pacific similarly contributed to hemispheric warming during the Bølling and Holocene transitions. These findings underscore the importance of changes in North Pacific freshwater fluxes and circulation in deglacial climate events.
    Description: The research was partly supported by the NSF through grants ARC-257 1204045 and PLR-1417667. The numerical model simulations used resources from the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under contract no. DE-AC02-05CH11231.
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    Submesoscale-selective compensation of fronts in a salinity-stratified ocean (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): e1701504, doi:10.1126/sciadv.1701504.
    Description: Salinity, rather than temperature, is the leading influence on density in some regions of the world’s upper oceans. In the Bay of Bengal, heavy monsoonal rains and runoff generate strong salinity gradients that define density fronts and stratification in the upper ~50 m. Ship-based observations made in winter reveal that fronts exist over a wide range of length scales, but at O(1)-km scales, horizontal salinity gradients are compensated by temperature to alleviate about half the cross-front density gradient. Using a process study ocean model, we show that scale-selective compensation occurs because of surface cooling. Submesoscale instabilities cause density fronts to slump, enhancing stratification along-front. Specifically for salinity fronts, the surface mixed layer (SML) shoals on the less saline side, correlating sea surface salinity (SSS) with SML depth at O(1)-km scales. When losing heat to the atmosphere, the shallower and less saline SML experiences a larger drop in temperature compared to the adjacent deeper SML on the salty side of the front, thus correlating sea surface temperature (SST) with SSS at the submesoscale. This compensation of submesoscale fronts can diminish their strength and thwart the forward cascade of energy to smaller scales. During winter, salinity fronts that are dynamically submesoscale experience larger temperature drops, appearing in satellite-derived SST as cold filaments. In freshwater-influenced regions, cold filaments can mark surface-trapped layers insulated from deeper nutrient-rich waters, unlike in other regions, where they indicate upwelling of nutrient-rich water and enhanced surface biological productivity.
    Description: This work was carried out under the Office of Naval Research’s ASIRI (grants N000141612470 and N000141310451) in collaboration with the Indian Ministry of Earth Science’s OMM initiative supported by the Monsoon Mission
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    Increased fluxes of shelf-derived materials to the central Arctic Ocean (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaao1302, doi:10.1126/sciadv.aao1302.
    Description: Rising temperatures in the Arctic Ocean region are responsible for changes such as reduced ice cover, permafrost thawing, and increased river discharge, which, together, alter nutrient and carbon cycles over the vast Arctic continental shelf. We show that the concentration of radium-228, sourced to seawater through sediment-water exchange processes, has increased substantially in surface waters of the central Arctic Ocean over the past decade. A mass balance model for 228Ra suggests that this increase is due to an intensification of shelf-derived material inputs to the central basin, a source that would also carry elevated concentrations of dissolved organic carbon and nutrients. Therefore, we suggest that significant changes in the nutrient, carbon, and trace metal balances of the Arctic Ocean are underway, with the potential to affect biological productivity and species assemblages in Arctic surface waters.
    Description: This work was funded by NSF awards OCE-1458305 to M.A.C. and OCE-1458424 to W.S.M. The Mackenzie River sampling was supported by a Graduate Student Research Award from the North Pacific Research Board to L.E.K. L.E.K. also acknowledges support from a National Defense Science and Engineering Graduate Fellowship. I.G.R. acknowledges funding by the contributors to the U.S. Interagency Arctic Buoy Program, which include the U.S. Coast Guard, the Department of Energy, NASA, the U.S. Navy, the National Oceanic and Atmospheric Administration, and NSF.
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    Accelerated freshening of Antarctic Bottom Water over the last decade in the Southern Indian Ocean (2017)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 3 (2017): e1601426, doi:10.1126/sciadv.1601426.
    Description: Southern Ocean abyssal waters, in contact with the atmosphere at their formation sites around Antarctica, not only bring signals of a changing climate with them as they move around the globe but also contribute to that change through heat uptake and sea level rise. A repeat hydrographic line in the Indian sector of the Southern Ocean, occupied three times in the last two decades (1994, 2007, and, most recently, 2016), reveals that Antarctic Bottom Water (AABW) continues to become fresher (0.004 ± 0.001 kg/g decade−1), warmer (0.06° ± 0.01°C decade−1), and less dense (0.011 ± 0.002 kg/m3 decade−1). The most recent observations in the Australian-Antarctic Basin show a particularly striking acceleration in AABW freshening between 2007 and 2016 (0.008 ± 0.001 kg/g decade−1) compared to the 0.002 ± 0.001 kg/g decade−1 seen between 1994 and 2007. Freshening is, in part, responsible for an overall shift of the mean temperature-salinity curve toward lower densities. The marked freshening may be linked to an abrupt iceberg-glacier collision and calving event that occurred in 2010 on the George V/Adélie Land Coast, the main source region of bottom waters for the Australian-Antarctic Basin. Because AABW is a key component of the global overturning circulation, the persistent decrease in bottom water density and the associated increase in steric height that result from continued warming and freshening have important consequences beyond the Southern Indian Ocean.
    Description: The 2016 I08S cruise and the analysis and science performed at sea, as well as the individual principal investigators were funded through multiple National Oceanic and Atmospheric Administration (NOAA) and NSF grants including NSF grant OCE-1437015. The research for this article was mainly completed at sea. For land-based work, V.V.M. relied on her postdoctoral funding through NSF grant OCE-1435665, and A.M.M. was supported in part by NSF grant OCE-1356630 and NOAA grant NA11OAR4310063.
    Keywords: Salinity ; AABW ; Changes ; Water masses ; T-S properties ; Iceberg ; Calving ; Antartica ; Abyss ; Climate change
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    Glacial to Holocene changes in trans-Atlantic Saharan dust transport and dust-climate feedbacks (2017)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2016. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 2 (2016): e1600445, doi:10.1126/sciadv.1600445.
    Description: Saharan mineral dust exported over the tropical North Atlantic is thought to have significant impacts on regional climate and ecosystems, but limited data exist documenting past changes in long-range dust transport. This data gap limits investigations of the role of Saharan dust in past climate change, in particular during the mid-Holocene, when climate models consistently underestimate the intensification of the West African monsoon documented by paleorecords. We present reconstructions of African dust deposition in sediments from the Bahamas and the tropical North Atlantic spanning the last 23,000 years. Both sites show early and mid-Holocene dust fluxes 40 to 50% lower than recent values and maximum dust fluxes during the deglaciation, demonstrating agreement with records from the northwest African margin. These quantitative estimates of trans-Atlantic dust transport offer important constraints on past changes in dust-related radiative and biogeochemical impacts. Using idealized climate model experiments to investigate the response to reductions in Saharan dust’s radiative forcing over the tropical North Atlantic, we find that small (0.15°C) dust-related increases in regional sea surface temperatures are sufficient to cause significant northward shifts in the Atlantic Intertropical Convergence Zone, increased precipitation in the western Sahel and Sahara, and reductions in easterly and northeasterly winds over dust source regions. Our results suggest that the amplifying feedback of dust on sea surface temperatures and regional climate may be significant and that accurate simulation of dust’s radiative effects is likely essential to improving model representations of past and future precipitation variations in North Africa.
    Description: This study was supported, in part, by NSF awards OCE-1030784 (to D.M. and P.B.d.) and OCE-09277247 (to P.B.d.); NASA grant NN14AP38G (to C. Heald, Massachusetts Institute of Technology), which supports D.A.R.; and the Columbia University Center for Climate and Life. A.F. is supported by the NSF grant AGS-1116885 and the National Oceanic and Atmospheric Administration (NOAA) grant NA14OAR4310277. S.H. is supported by the NASA Earth and Space Sciences Fellowship. We also acknowledge computational support from the NSF/NCAR Yellowstone Supercomputing Center and the Yale University High Performance Computing Center.
    Keywords: Mineral dust ; North Africa ; Paleoclimate ; African Humid Period
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    Limited contribution of ancient methane to surface waters of the U.S. Beaufort Sea shelf (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): eaao4842, doi:10.1126/sciadv.aao4842.
    Description: In response to warming climate, methane can be released to Arctic Ocean sediment and waters from thawing subsea permafrost and decomposing methane hydrates. However, it is unknown whether methane derived from this sediment storehouse of frozen ancient carbon reaches the atmosphere. We quantified the fraction of methane derived from ancient sources in shelf waters of the U.S. Beaufort Sea, a region that has both permafrost and methane hydrates and is experiencing significant warming. Although the radiocarbon-methane analyses indicate that ancient carbon is being mobilized and emitted as methane into shelf bottom waters, surprisingly, we find that methane in surface waters is principally derived from modern-aged carbon. We report that at and beyond approximately the 30-m isobath, ancient sources that dominate in deep waters contribute, at most, 10 ± 3% of the surface water methane. These results suggest that even if there is a heightened liberation of ancient carbon–sourced methane as climate change proceeds, oceanic oxidation and dispersion processes can strongly limit its emission to the atmosphere.
    Description: The National Science Foundation (PLR-1417149; awarded to J.D.K.) primarily supported this work with additional support provided by the U.S. Department of Energy (DE-FE0028980; awarded to J.D.K.). Atmospheric 14C-CH4 measurements were funded by NASA via the Jet Propulsion Laboratory (Earth Ventures project “Carbon in Arctic Reservoirs Vulnerability Experiment”) to the University of Colorado under contract 1424124. K.M.S. acknowledges support from the University of Minnesota Grant-in-Aid program.
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    The largest deep-ocean silicic volcanic eruption of the past century (2018)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Science Advances 4 (2018): e1701121, doi:10.1126/sciadv.1701121.
    Description: The 2012 submarine eruption of Havre volcano in the Kermadec arc, New Zealand, is the largest deep-ocean eruption in history and one of very few recorded submarine eruptions involving rhyolite magma. It was recognized from a gigantic 400-km2 pumice raft seen in satellite imagery, but the complexity of this event was concealed beneath the sea surface. Mapping, observations, and sampling by submersibles have provided an exceptionally high fidelity record of the seafloor products, which included lava sourced from 14 vents at water depths of 900 to 1220 m, and fragmental deposits including giant pumice clasts up to 9 m in diameter. Most (〉75%) of the total erupted volume was partitioned into the pumice raft and transported far from the volcano. The geological record on submarine volcanic edifices in volcanic arcs does not faithfully archive eruption size or magma production.
    Description: This research was funded by Australian Research Council Postdoctoral fellowships (DP110102196 and DE150101190 to R. Carey), a short-term postdoctoral fellowship grant from the Japan Society for the Promotion of Science (to R. Carey), National Science Foundation grants (OCE1357443 to B.H., OCE1357216 to S.A.S., and EAR1447559 to J.D.L.W.), and a New Zealand Marsden grant (U001616 to J.D.L.W.). J.D.L.W. and A.M. were supported by a research grant and PhD scholarship from the University of Otago. R.W. was supported by NIWA grant COPR1802. J.D.L.W. and F.C.-T. were supported by GNS Science grants CSA-GHZ and CSA-EEZ. M.J. was supported by the U.S. Department of Defense (DoD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program.
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    Small-molecule mimicry hunting strategy in the imperial cone snail, Conus imperialis (2021)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Torres, J. P., Lin, Z., Watkins, M., Salcedo, P. F., Baskin, R. P., Elhabian, S., Safavi-Hemami, H., Taylor, D., Tun, J., Concepcion, G. P., Saguil, N., Yanagihara, A. A., Fang, Y., McArthur, J. R., Tae, H. S., Finol-Urdaneta, R. K., Özpolat, B. D., Olivera, B. M., & Schmidt, E. W. Small-molecule mimicry hunting strategy in the imperial cone snail, Conus imperialis. Science Advances, 7(11), (2021): eabf2704, https://doi.org/10.1126/sciadv.abf2704.
    Description: Venomous animals hunt using bioactive peptides, but relatively little is known about venom small molecules and the resulting complex hunting behaviors. Here, we explored the specialized metabolites from the venom of the worm-hunting cone snail, Conus imperialis. Using the model polychaete worm Platynereis dumerilii, we demonstrate that C. imperialis venom contains small molecules that mimic natural polychaete mating pheromones, evoking the mating phenotype in worms. The specialized metabolites from different cone snails are species-specific and structurally diverse, suggesting that the cones may adopt many different prey-hunting strategies enabled by small molecules. Predators sometimes attract prey using the prey’s own pheromones, in a strategy known as aggressive mimicry. Instead, C. imperialis uses metabolically stable mimics of those pheromones, indicating that, in biological mimicry, even the molecules themselves may be disguised, providing a twist on fake news in chemical ecology.
    Description: Research reported in this publication was supported by NIH R35GM12252, with contributions to biological work from NIH Fogarty International Center U19TW008163, NIH P01GM48677, and DOD CDMRP W81XWH-17-1-0413. The content is solely the responsibility of the authors and does not necessarily represent the official views of the NIH.
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    Thermal stress reduces pocilloporid coral resilience to ocean acidification by impairing control over calcifying fluid chemistry (2021)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Guillermic, M., Cameron, L. P., De Corte, I., Misra, S., Bijma, J., de Beer, D., Reymond, C. E., Westphal, H., Ries, J. B., & Eagle, R. A. Thermal stress reduces pocilloporid coral resilience to ocean acidification by impairing control over calcifying fluid chemistry. Science Advances, 7(2), (2021): eaba9958, https://doi.org/10.1126/sciadv.aba9958.
    Description: The combination of thermal stress and ocean acidification (OA) can more negatively affect coral calcification than an individual stressors, but the mechanism behind this interaction is unknown. We used two independent methods (microelectrode and boron geochemistry) to measure calcifying fluid pH (pHcf) and carbonate chemistry of the corals Pocillopora damicornis and Stylophora pistillata grown under various temperature and pCO2 conditions. Although these approaches demonstrate that they record pHcf over different time scales, they reveal that both species can cope with OA under optimal temperatures (28°C) by elevating pHcf and aragonite saturation state (Ωcf) in support of calcification. At 31°C, neither species elevated these parameters as they did at 28°C and, likewise, could not maintain substantially positive calcification rates under any pH treatment. These results reveal a previously uncharacterized influence of temperature on coral pHcf regulation—the apparent mechanism behind the negative interaction between thermal stress and OA on coral calcification.
    Description: R.A.E. and J.B.R. acknowledge support from National Science Foundation grants OCE-1437166 and OCE-1437371. The work was also supported by the “Laboratoire d’Excellence” LabexMER (ANR-10-LABX-19), cofunded by a grant from the French government under the program “Investissements d’Avenir,” and an IAGC student grant 2017. R.A.E. acknowledges financial and logistical support from the Pritzker Endowment to UCLA IoES, and J.B.R. acknowledges support from the ZMT and the Hanse-Wissenschaftskolleg Fellowship Program and the NSF OCE award #1437371.
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    The United States' contribution of plastic waste to land and ocean (2020)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Law, K. L., Starr, N., Siegler, T. R., Jambeck, J. R., Mallos, N. J., & Leonard, G. H. The United States' contribution of plastic waste to land and ocean. Science Advances, 6(44), (2020): eabd0288, doi:10.1126/sciadv.abd0288.
    Description: Plastic waste affects environmental quality and ecosystem health. In 2010, an estimated 5 to 13 million metric tons (Mt) of plastic waste entered the ocean from both developing countries with insufficient solid waste infrastructure and high-income countries with very high waste generation. We demonstrate that, in 2016, the United States generated the largest amount of plastic waste of any country in the world (42.0 Mt). Between 0.14 and 0.41 Mt of this waste was illegally dumped in the United States, and 0.15 to 0.99 Mt was inadequately managed in countries that imported materials collected in the United States for recycling. Accounting for these contributions, the amount of plastic waste generated in the United States estimated to enter the coastal environment in 2016 was up to five times larger than that estimated for 2010, rendering the United States’ contribution among the highest in the world.
    Description: This work was funded by Ocean Conservancy through support from the Arthur Vining Davis Foundations.
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    Offshore pelagic subsidies dominate carbon inputs to coral reef predators (2021)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Skinner, C., Mill, A. C., Fox, M. D., Newman, S. P., Zhu, Y., Kuhl, A., & Polunin, N. V. C. Offshore pelagic subsidies dominate carbon inputs to coral reef predators. Science Advances, 7(8), (2021): eabf3792, https://doi.org/10.1126/sciadv.abf3792.
    Description: Coral reefs were traditionally perceived as productive hot spots in oligotrophic waters. While modern evidence indicates that many coral reef food webs are heavily subsidized by planktonic production, the pathways through which this occurs remain unresolved. We used the analytical power of carbon isotope analysis of essential amino acids to distinguish between alternative carbon pathways supporting four key reef predators across an oceanic atoll. This technique separates benthic versus planktonic inputs, further identifying two distinct planktonic pathways (nearshore reef-associated plankton and offshore pelagic plankton), and revealing that these reef predators are overwhelmingly sustained by offshore pelagic sources rather than by reef sources (including reef-associated plankton). Notably, pelagic reliance did not vary between species or reef habitats, emphasizing that allochthonous energetic subsidies may have system-wide importance. These results help explain how coral reefs maintain exceptional productivity in apparently nutrient-poor tropical settings, but also emphasize their susceptibility to future ocean productivity fluctuations.
    Description: Sample analysis funding was provided by NERC LSMSF grant BRIS/102/0717 and BRIS/125/1418. C.S. was supported by a Newcastle University SAgE DTA studentship and a cooperative agreement with Banyan Tree.
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    An early cretaceous subduction-modified mantle underneath the ultraslow spreading Gakkel Ridge, Arctic Ocean (2020)
    American Association for the Advancement of Science
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    Publication Date: 2022-05-26
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Richter, M., Nebel, O., Maas, R., Mather, B., Nebel-Jacobsen, Y., Capitanio, F. A., Dick, H. J. B., & Cawood, P. A. An early cretaceous subduction-modified mantle underneath the ultraslow spreading Gakkel Ridge, Arctic Ocean. Science Advances, 6(44), (2020): eabb4340, doi:10.1126/sciadv.abb4340.
    Description: Earth’s upper mantle, as sampled by mid-ocean ridge basalts (MORBs) at oceanic spreading centers, has developed chemical and isotopic heterogeneity over billions of years through focused melt extraction and re-enrichment by recycled crustal components. Chemical and isotopic heterogeneity of MORB is dwarfed by the large compositional spectrum of lavas at convergent margins, identifying subduction zones as the major site for crustal recycling into and modification of the mantle. The fate of subduction-modified mantle and if this heterogeneity transmits into MORB chemistry remains elusive. Here, we investigate the origin of upper mantle chemical heterogeneity underneath the Western Gakkel Ridge region in the Arctic Ocean through MORB geochemistry and tectonic plate reconstruction. We find that seafloor lavas from the Western Gakkel Ridge region mirror geochemical signatures of an Early Cretaceous, paleo-subduction zone, and conclude that the upper mantle can preserve a long-lived, stationary geochemical memory of past geodynamic processes.
    Description: O.N. was supported by the Australian Research Council (grant FT140101062). P.A.C. was supported by the Australian Research Council (grant FL160100168). H.J.B.D. was supported by the NSF (grants PLR 9912162, PLR 0327591, OCE 0930487, and OCE 1434452). M.R. was supported by a graduate scholarship of Monash University and the SEAE.
    Repository Name: Woods Hole Open Access Server
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    Archaea dominate oxic subseafloor communities over multimillion-year time scales (2019)
    American Association for the Advancement of Science
    Details
    Publication Date: 2022-05-26
    Description: © The Author(s), 2019. This article is distributed under the terms of the Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).. The definitive version was published in Vuillemin, A., Wankel, S. D., Coskun, Ö. K., Magritsch, T., Vargas, S., Estes, E. R., Spivack, A. J., Smith, D. C., Pockalny, R., Murray, R. W., D'Hondt, S., & Orsi, W. D. Archaea dominate oxic subseafloor communities over multimillion-year time scales. Science Advances, 5(6), (2019): eaaw4108, doi: 10.1126/sciadv.aaw4108.
    Description: Ammonia-oxidizing archaea (AOA) dominate microbial communities throughout oxic subseafloor sediment deposited over millions of years in the North Atlantic Ocean. Rates of nitrification correlated with the abundance of these dominant AOA populations, whose metabolism is characterized by ammonia oxidation, mixotrophic utilization of organic nitrogen, deamination, and the energetically efficient chemolithoautotrophic hydroxypropionate/hydroxybutyrate carbon fixation cycle. These AOA thus have the potential to couple mixotrophic and chemolithoautotrophic metabolism via mixotrophic deamination of organic nitrogen, followed by oxidation of the regenerated ammonia for additional energy to fuel carbon fixation. This metabolic feature likely reduces energy loss and improves AOA fitness under energy-starved, oxic conditions, thereby allowing them to outcompete other taxa for millions of years.
    Description: This work was supported primarily by the Deutsche Forschungsgemeinschaft (DFG) project OR 417/1-1 granted to W.D.O. Preliminary work was supported by the Center for Dark Energy Biosphere Investigations project OCE-0939564 also granted to W.D.O. Publication of the manuscript was supported by the LMU Mentoring Program. The expedition was funded by the US National Science Foundation through grant NSF-OCE-1433150 to A.J.S, S.D., and R.P. R.W.M. led the expedition. This is a contribution of the Deep Carbon Observatory (DCO). S.D.W. acknowledges partial support from NASA Exobiology (NNX15AM04G). This is Center for Dark Energy Biosphere Investigations (C-DEBI) publication number 463. Portions of this material are based on work supported while R.W.M. was serving at the National Science Foundation. A portion of this work was performed as part of the LMU Masters Program “Geobiology and Paleobiology” (MGAP).
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    Ultrahigh-precision noble gas isotope analyses reveal pervasive subsurface fractionation in hydrothermal systems (2024)
    American Association for the Advancement of Science
    Details
    Publication Date: 2024-01-12
    Description: Mantle-derived noble gases in volcanic gases are powerful tracers of terrestrial volatile evolution, as they contain mixtures of both primordial (from Earth's accretion) and secondary (e.g., radiogenic) isotope signals that characterize the composition of deep Earth. However, volcanic gases emitted through subaerial hydrothermal systems also contain contributions from shallow reservoirs (groundwater, crust, atmosphere). Deconvolving deep and shallow source signals is critical for robust interpretations of mantle-derived signals. Here, we use a novel dynamic mass spectrometry technique to measure argon, krypton, and xenon isotopes in volcanic gas with ultrahigh precision. Data from Iceland, Germany, United States (Yellowstone, Salton Sea), Costa Rica, and Chile show that subsurface isotope fractionation within hydrothermal systems is a globally pervasive and previously unrecognized process causing substantial nonradiogenic Ar-Kr-Xe isotope variations. Quantitatively accounting for this process is vital for accurately interpreting mantle-derived volatile (e.g., noble gas and nitrogen) signals, with profound implications for our understanding of terrestrial volatile evolution.
    Description: Published
    Description: eadg2566
    Description: OSV2: Complessità dei processi vulcanici: approcci multidisciplinari e multiparametrici
    Description: JCR Journal
    Keywords: noble gases ; earth degassing
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    Electrostatic trapping of a colloidal monolayer near a charged wall (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1480-1486 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of a model colloidal suspension in the vicinity of a charged wall is studied in the framework of the Derjaguin–Landau–Verwey–Overbeek interaction potential and the hypernetted-chain approximation. Here we consider the case of dilute suspension of highly charged macroparticles interacting with weakly repulsive, neutral, and attractive walls. As the wall–particle electrostatic interactions become successively less repulsive, the formation of a monolayer of colloidal particles, strongly adsorbed onto the surface, is predicted by our results. This monolayer of electrostatically confined particles mimic the effect of an effective surface charge distribution adjacent to the wall which, together with the bare wall surface charge, induces on the other, nonconfined, colloidal particles the same local-concentration profile as that in front of a highly charged and repulsive wall.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460007
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    Small-angle x-ray scattering from the surfaces of reversed-phase silicas: Power-law scattering exponents of magnitudes greater than four (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1474-1479 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The small-angle x-ray scattering from fully and partially derivatized porous silicas has been studied. Power-law-scattering exponents of magnitude greater than 4 have been found in all cases. The magnitudes of the exponents increased with the alkyl chain length and with the degree of surface derivatization. In a preliminary model to explain these observations, a power-law-scattering exponent with magnitude greater than 4 is related to a "fuzzy'' pore boundary, in which the density varies continuously at the pore boundary instead of changing discontinuously from a value of zero in the empty pore to the essentially constant density characteristic of the bulk silica, as is usually assumed in analyses of the small-angle scattering from porous silicas.
    Type of Medium: Electronic Resource
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  • 57
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    Monte Carlo study of mixed electrolytes in the primitive model (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7656-7661 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Canonical Monte Carlo results are presented for mixtures of primitive model electrolytes with a common ion. Both symmetric mixtures, where the ions differ only in size, and charge asymmetric mixtures were studied for ionic strengths ranging from 0.003 to 1.0 M. The hypernetted chain (HNC) equation theory and the simple "exponential'' (EXP) approximation are both applied to the same electrolyte models. The electrolyte mixing coefficients w0 and w1 were calculated from osmotic coefficients. Comparison with Monte Carlo data indicates that the HNC equation yields accurate predictions for the zeroth mixing coefficient w0, while the simple EXP approximation yields qualitatively correct results. The Monte Carlo results for the first mixing coefficient, w1, are not precise enough to allow a quantitative comparison with other theories. However, a strong concentration dependence of w1 for dilute solutions, found previously for the nonprimitive models in the HNC approximation, is confirmed by the Monte Carlo results.
    Type of Medium: Electronic Resource
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    The electronic states of lithium atoms in ammonia clusters and solution (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7662-7671 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new model electron–ammonia pseudopotential parameterized to ab initio quantum chemistry calculations on small lithium ammonia clusters, Li(NH3)n(n=1,4), is studied in a variety of environments. For Li(NH3)n clusters, n=16,32,64,128 the valence electron of the lithium is found to exist in a surface state far from the cation which is localized near the center of mass of the cluster. No bulk states were stabilized. Cluster anions (NH3)−n were also studied and the electron centroid-cluster center of mass probability distribution for (NH3)−64 calculated using umbrella sampling. In the present model, there is apparently no barrier to the dissociation of the surface states. No bulk states were found. This set of results appears to disagree with experiments which have been interpreted to indicate bulk states for cluster anions and the clusters containing lithium. Bulk properties of both a single excess electron and the lithium atom in solution are also reported. The solvation energy agrees well with experiment but the spectrum of the excess electron remains somewhat blue shifted as in earlier calculations. However, the valence electron of the lithium atom is found to spontaneously dissociate; a property not reproduced in previous work.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462367
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    Equilibrium properties of transition-metal ion–argon clusters via simulated annealing (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7683-7695 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The geometrical structures of M+(Ar)n ions, with n=1–14, have been studied by the minimization of a many-body potential surface with a simulated annealing procedure. The minimization method is justified for finite systems through the use of an information theory approach. It is carried out for eight potential-energy surfaces constructed with two- and three-body terms parametrized from experimental data and ab initio results. The potentials should be representative of clusters of argon atoms with first-row transition-metal monocations of varying size. The calculated geometries for M+=Co+ and V+ possess radial shells with small (ca. 4–8) first-shell coordination number. The inclusion of an ion-induced-dipole–ion-induced-dipole interaction between argon atoms raises the energy and generally lowers the symmetry of the cluster by promoting incomplete shell closure. Rotational constants as well as electric dipole and quadrupole moments are quoted for the Co+(Ar)n and V+(Ar)n predicted structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462369
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    Ground state calculations of di-π-cyclooctatetraene cerium (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3011-3017 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum chemical calculations are presented which predict that in the ground state of di-π-cyclooctatetraene cerium (cerocene) the Ce ion is almost entirely in a 4f1 configuration corresponding to Ce3⊕(C8H1.5(large-closed-square)8)2. The 4f electron forms with an electron of the ligand e2u highest-occupied molecular orbital a 4f1e32u singlet in close analogy to a Kondo ion in a metal. Due to coupling of the 4f1e32u with the 4f0e42u configuration, the latter corresponding to Ce4⊕(C8H2≤8)2, the splitting between the ground state singlet and the first excited triplet is of the order 0.5 eV. The self-consistent-field and multiconfiguration self-consistent-field parts of the calculations are done by employing recently developed pseudopotentials for cerium using basis sets of up to 626 basis functions. The correlation energy is accounted for by means of various correlation-energy density functionals and also by limited coupled electron-pair approximation calculations. Similar results are found in both cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459824
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    Dynamics of the glass-forming liquid di-2-ethylhexyl phthalate (DOP) as studied by light scattering and neutron scattering (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7672-7682 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dynamic light scattering (depolarized Rayleigh and polarized Rayleigh–Brillouin) and quasielastic neutron scattering are employed to study the dynamics of the glass-forming liquid di-2-ethylhexyl phthalate (DOP) (Tg=184 K). The depolarized Rayleigh scattering measurements were made in the temperature range from 303 to 433 K, the polarized Rayleigh–Brillouin measurements in the range from 263 to 433 K, and the quasielastic neutron-scattering measurements in the range from 37 to 312 K and in the Q range from 0.33 to 1.84 A(ring)−1. The orientation times for DOP, obtained from a single Lorentzian fit to the experimental depolarized spectra at high T, are in good agreement with recent dielectric data for the primary (α) relaxation. However, at lower T, the viscosity increases more strongly than the orientation times and the Stokes–Einstein–Debye equation which can adequately describe the dynamics in the high-T range is insufficient at temperatures close to Tg. The relaxation time obtained from the Rayleigh–Brillouin experiment is about 1 order of magnitude faster than the orientation times. In the neutron-scattering experiment we find a strong decrease of the elastic intensity and a corresponding increase of the quasielastic intensity around Tg.The data analysis with respect to the dynamics (from a two Lorentzian fit) revealed the existence of three processes affecting the high-frequency range: (i) a "fast'' (τ2∼10 ps) Q-independent motion with weak T dependence (E2=1.54 kcal/mol), (ii) a "slow'' Q-dependent motion, and (iii) a flat background increasing with T and Q. The fast process is discussed in terms of a very localized motion of the phenyl group (β relaxation) and, as such, as a precursor of the the primary (α) relaxation. The relaxation time of this process (τ2) was found to compare nicely with the time τmax from the Rayleigh–Brillouin (RB) experiment suggesting that the latter is caused by fast localized motions. The slow process is discussed in terms of the jump-diffusion model. The activation energy associated with the jump-diffusion times is 6.1 kcal/mol and it is associated with large-scale diffusional motion of the DOP molecule. The relaxation times obtained from this process are compared with the relaxation times obtained from the depolarized and dielectric techniques for the primary relaxation. Finally, the background can be identified with fast local motions and/or low-frequency excitations relaxing outside the energy window of our experiment.
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    URL: http://dx.doi.org/10.1063/1.462368
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    Flow-induced gelation of living (micellar) polymers (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7710-7727 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We consider the effect of shear velocity gradients on the size (L) of rodlike micelles in dilute and semidilute solution. A kinetic equation is introduced for the time-dependent concentration of aggregates of length L, consisting of "bimolecular'' combination processes L+L' →(L+L') and "unimolecular'' fragmentations L→L'+(L−L'). The former are described by a generalization (from spheres to rods) of the Smoluchowski mechanism for shear-induced coalesence of emulsions, and the latter by incorporating the tension-deformation effects due to flow. Steady-state solutions to the kinetic equation are obtained, with the corresponding mean micellar size (L¯) evaluated as a function of the Peclet number P, i.e., the dimensionless ratio of flow rate γ(overdot) and rotational diffusion coefficient Dr. For sufficiently dilute solutions, we find only a weak dependence of L¯ on P. In the semidilute regime, however, an apparent divergence in L¯ at P(approximately-equal-to)1 suggests a flow-induced first-order gelation phenomenon.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462371
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    Statistical and nonstatistical effects in bond fission reactions of SiH2 and Si2H6 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4219-4229 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An efficient implementation of microcanonical, classical variational transition-state theory based on the use of the efficient microcanonical sampling (EMS) procedure is applied to simple bond fissions in SiH2 and Si2H6 using recently constructed global potential-energy surfaces. Comparison is made with results of trajectory calculations performed on the same potential-energy surfaces. The predictions of the statistical theory agree well with and provide an upper bound to the trajectory derived rate constants for SiH2→SiH+H. In the case of Si2H6, agreement between the statistical theory and trajectory results for Si–Si and Si–H bond fission is poor with differences as large as a factor of 72. Moreover, at the lower energies studied, the statistical calculations predict considerably slower rates of bond fission than those calculated from trajectories. These results indicate that the statistical assumptions inherent in the transition-state theory method are not valid for disilane in spite of the fact that many of the mode-to-mode rate constants for intramolecular energy transfer in this molecule are large relative to the Si–Si and Si–H bond fission rates. There are indications that such behavior may be widespread among large, polyatomic molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460630
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    Differential cross sections for rotationally state-resolved inelastic scattering of HF by argon (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4205-4218 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present differential cross section (DCS) measurements for scattering of HF by Ar. These crossed-beam experiments employ rotational state sensitivity, allowing determination of the DCS as a function of the scattered HF rotational state. The initial HF rotational distribution is generated by nozzle expansion, without further state selection. Its composition is mostly J=0 and J=1, with small admixtures for J〉1. The DCS for each final state J' is measured using a stabilized cw HF chemical laser, in conjunction with a rotatable liquid He-cooled bolometer. Measurable signals are obtained for scattering into 0≤J'≤5, where J'=6 is the thermodynamic limit for our collision energy of 120 meV. The measured DCS's show a strong forward peak, largely from elastic scattering. In addition, the DCS's evolve from a broad shoulder in the θ≈25°–40° region for J'=0—through a flattening of the wide-angle scattering for J'=2 and J'=3—to an increase in the scattering beyond ∼40° for J'=4. The DCS for scattering into J'=5 also shows increased intensity at wide scattering angles, but its onset is delayed until ∼70°. These features are shown to be independent of the laboratory → center-of-mass kinematic transformation. The wide-angle scattering into J'=4 and J'=5 corresponds to transferring up to 40% and 60%, respectively, of the available kinetic energy into HF rotation. Since the center-of-mass scattering angles are up to ∼110°, we interpret the observed features for J'=4–5 in terms of rotational rainbow scattering from the hard core of the HF+Ar potential energy surface. The origin of the shoulder for J'=0 scattering is less clear, but it may arise from the strongly anisotropic nature of the HF+Ar van der Waals attraction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460654
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    Raman scattering by high-density dispersions. I. Formulation of theory and application to a pair of coated particles (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7758-7770 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The methods developed in our earlier papers, dealing with Raman scattering from small isolated, spherical particles, uniformly coated with radially uniaxial molecules, are extended to include scattering driven by applied multipolar fields. Such fields are generated by the action of the incident electromagnetic radiation on extraneous material, such as other particles belonging to the same high-density dispersion. In this paper we treat inelastic scattering associated with the Raman dipole matrix elements of the adsorbed molecules ignoring other contributions. Analytical expressions are developed for calculating the primary Raman–Stokes moments given the amplitudes of the applied multipolar fields. As a test of the practicability of the procedure, a full calculation for parallel polarization has been performed for two identical contacting, CO-coated Ag particles oriented with their line of centers parallel to the direction of polarization of the incident radiation. For this case, the effect of interparticle coupling is to broaden and intensify the excitation spectrum, extending the region of intense Raman scattering to much lower frequencies. Intensity enhancements approaching 106 are calculated for frequencies as low as 80% of the single-particle surface-plasmon resonance frequency.
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    Classical trajectory simulations of photodissociation of CH3Br at surfaces (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7771-7787 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have simulated the photodissociation of CH3Br adsorbed at a variety of surfaces. We have considered photodissociation at a smooth LiF (001) substrate and at three rough LiF surfaces which were constructed by removing atoms from the smooth surface. We have also considered photodissociation from several surfaces which have the same structure as the β phase of solid CH3Br to simulate dissociation from high coverages of the adsorbate where CH3Br ice is formed. The simulations were performed using the stochastic classical trajectory method. The asymptotic photofragment kinetic energy and angular distributions were determined and compared with the experimental results of Harrison et al. [J. Chem Phys. 89, 1475 (1988)] and Tabares et al. [J. Chem. Phys. 86, 738 (1987)]. When CH3Br is oriented with CH3 toward a surface, the CH3 kinetic energy distributions are shifted to much lower energies due to energy loss from multiple collisions with Br and the surface; the angular distributions are also significantly broadened. Much of the energy loss in these collisions goes into the translational mode of the Br fragments, causing the Br kinetic energy distributions to have a high-energy tail. When the molecule is in this orientation in a restricted geometry, collisions from the CH3 fragment lead to more effective energy transfer causing the peak of the Br kinetic energy distributions to be shifted to much higher energies and the corresponding angular distributions to become narrower. The main features of the experimental results from photodissociation of CH3Br adsorbed on LiF can be qualitatively explained using the results of the classical trajectory simulations.
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    Characterization of the cylindrical cavities of Anopore and Nuclepore membranes (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7788-7796 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microscopic properties of the inner surface of the cavities of Anopore and Nuclepore membranes are investigated with scanning electron microscopy (SEM), nitrogen adsorption isotherms, and deuterium nuclear magnetic resonance (2H-NMR). Useful information about the cavity orientation and morphology, and internal surface area is obtained. Analysis of SEM photographs yields estimates of the surface area and the porosity of these membranes which complements the adsorption results. The orientation of liquid crystals permeated in the cavities of Anopore and Nuclepore membranes is probed with the 2H-NMR technique. It is found that the orientation of the liquid crystal molecules is governed by the confining volume and surface conditions. The 2H-NMR spectral line shape of the confined liquid crystal also provides information on the substrate morphology and roughness that is consistent with SEM and adsorption experiments.
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    URL: http://dx.doi.org/10.1063/1.462376
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    The modeling of mixed-mode and chaotic oscillations in electrochemical systems (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7797-7813 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop a simple but general three-variable model skeleton to describe complex nonlinear behaviors in electrochemical processes taking place at either a hanging mercury drop electrode (HMDE) or a rotating-disk electrode (RDE). We apply our formalism to the reduction of indium(III) at a HMDE in the presence of thiocyanate, a reaction known to exhibit complex mixed-mode and chaotic oscillations. Besides the role of the negative Faradaic impedance in destabilizing the electrochemical system, mass transport appears to be crucial as the model explicitly takes into account, in a truncated fashion, the time-dependent relaxation of the concentration profile. We study in detail the nonlinear dynamic behavior of our model of the indium/thiocyanate system and a RDE model. The models support mixed-mode sequences that appear either as incomplete Farey sequences or as periodic-chaotic sequences, which we discuss in terms of an incomplete homoclinic scenario whose definition and properties are worked out here. Our results compare very well to the experimental observations in the indium/thiocyanate system and the electrodissolution of a rotating copper disk in phosphoric acid. This satisfactory agreement strongly suggests that diffusion relaxation is an important phenomenon in electrochemical oscillations and could be the essential third variable in many dynamical electrochemical processes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462377
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    Molecular dynamics analysis of transitions between rotational isomers in polymethylene (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5348-5354 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics trajectories have been computed and analyzed for linear chains, with sizes ranging from C10H22 to C100H202, and for cyclic C100H200. All hydrogen atoms are included discretely. All bond lengths, bond angles, and torsion angles are variable. Hazard plots show a tendency, at very short times, for correlations between rotational isomeric transitions at bond i and i±2, in much the same manner as in the Brownian dynamics simulations reported by Helfand and co-workers. This correlation of next nearest neighbor bonds in isolated polyethylene chains is much weaker than the correlation found for next nearest neighbor CH–CH2 bonds in poly(1,4-trans-butadiene) confined to the channel formed by crystalline perhydrotriphenylene [Dodge and Mattice, Macromolecules 24, 2709 (1991)]. Less than half of the rotational isomeric transitions observed in the entire trajectory for C50H102 can be described as strongly coupled next nearest neighbor transitions. If correlated motions are identified with successive transitions, which occur within a time interval of Δt≤1 ps, only 18% of the transitions occur through cooperative motion of bonds i and i±2. An analysis of the entire data set of 2482 rotational isomeric state transitions, observed in a 3.7 ns trajectory for C50H102 at 400 K, was performed using a formalism that treats the transitions at different bonds as being independent. On time scales of 0.1 ns or longer, the analysis based on independent bonds accounts reasonably well for the results from the molecular dynamics simulations. At shorter times the molecular dynamics simulation reveals a higher mobility than implied by the analysis assuming independent bonds, presumably due to the influence of correlations that are important at shorter times.
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    Chemical potentials from integral equations using scaled particle theory. II. Testing and applications (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3114-3131 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Presented are the results of testing the method for estimating chemical potentials which was described in paper I. The method, which is based on scaled particle theory, provides accurate chemical potentials in mixtures of softly repulsive particles when used with the Rogers–Young integral equation. Calculated excess Gibbs energies agreed with simulations to an average of −0.67% for 2:1 diameter ratio mixtures. The method provides approximate results in Lennard-Jones mixtures when used with the hybrid mean spherical approximation integral equation theory. Results for supercritical isotherms reproduce simulation data to an average of −3.0%. For subcritical isotherms, vapor results are exact while liquid results are qualitatively correct. The method used with the integral equation theory correctly predicts the effect of energy ratio on the Henry's Law constant. The predicted effect of size ratio on the constant has an incorrect slope at subcritical temperatures when the solvent density is near the value for a saturated liquid. The incorrect slope results from inaccuracies in the predicted correlation functions for the fluid surrounding the test particle. The method allows estimates to be made of the work of cavity formation and of the strength of solvent–solute binding in near-critical mixtures.
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    Models for self-diffusion in the square well fluid (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3132-3140 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport properties of moderately dense fluids reflect several effects not present at the Boltzmann level: excluded volumes, finite collision times, and bound states. The description and relative importance of these effects is illustrated here by a discussion of the self-diffusion coefficient for the square well fluid. At high temperatures the particles behave as hard spheres and the Enskog kinetic theory describing excluded volume effects is adequate. Generalizations of the Enskog theory for application at lower temperatures are discussed critically. One approach assumes partial (uncorrelated) collisions for initial conditions modified to account for excluded volume effects. Another describes completed binary collisions at the core and edges of the well for the same modified initial conditions. Although both reduce to the Enskog theory at high temperatures, neither is adequate outside this limit for prediction of either the temperature or the density dependence. The proper treatment of both temperature and density effects is found to require a more detailed description of interrupted binary collisions and bound states. Such a treatment is described and shown to be in good agreement with computer simulation results. We conclude that generalization of the hard-sphere Enskog theory to the square well, and probably other potential models, is more subtle than might be expected and requires dynamical as well as static many-body effects.
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    Unsymmetrical electrolytes with adhesive interactions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3141-3149 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The sticky electrolyte mode for a weak unsymmetrical electrolyte is solved in the mean spherical approximation (MSA) when there are adhesive interactions between oppositely charged ions. The distribution functions at contact and the thermodynamic properties in this approximation are derived; the solutions reduce to those of corresponding symmetrical adhesive electrolyte studied by Rasaiah and Lee [J. Chem. Phys. 83, 6396 (1985)] when the sizes of the ions and the magnitudes of the charges are made the same and to those of adhesive nonelectrolytes when the charges are removed. When the stickiness is turned off the solutions of the primitive model electrolyte in the MSA are recovered.
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    Theory of spin relaxation by diffusion on curved surfaces (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3150-3168 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A comprehensive theoretical analysis is presented which accounts for nuclear spin relaxation due to molecular surface diffusion on spheroidal aggregates undergoing restricted rotational diffusion in a uniaxial potential of mean torque. The model is formulated primarily with surfactant systems in mind, and should provide a realistic description of spin relaxation in nematic and smectic liquid crystals as well as in isotropic micellar solutions. Two efficient numerical schemes are developed to compute the joint time correlation functions and spectral density functions. In addition, a variety of useful analytical results are derived for special cases. Numerical calculations suggest that nuclear spin relaxation may be a unique method for monitoring small deviations from spherical aggregate shape.
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    Inertial effects in solvation dynamics (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3177-3182 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of solvation of newly created charged species in dense dipolar liquids can proceed at a high speed with time constants often in the subpicosecond domain. The motion of the solvent molecules can be in the inertial limit at such short times. In this paper we present a microscopic study of the effects of inertial motion of solvent molecules on the solvation dynamics of a newly created ion in a model dipolar liquid. Interesting dynamical behavior emerges when the relative contribution of the translational modes in the wave-vector-dependent longitudinal relaxation time is significant. Especially, the theory predicts that the time correlation function of the solvation energy can become oscillatory in some limiting situations. In general, the dynamics becomes faster in the presence of the inertial contribution. We discuss the experimental situations where the inertial effects can be noticeable.
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    Single-particle kinetic energies of noble-gas solids and liquids: Xenon, krypton, and argon (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3169-3176 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Direct measurements have been made on the average single-particle kinetic energies, 〈Ek〉, of a series of solid and liquid specimens of heavy noble gases near melting. To do this, the distributions of energy losses of incident eV neutrons, scattered at angles ranging from 87 to 136 deg, were analyzed on the assumptions that atoms in these specimens have a Gaussian momentum distribution n(p) and that for these experimental conditions the atoms scatter independently of one another. It is known that the solids, Ar, Kr, and Xe show considerable differences in such characteristics as (a) their respective ratios of triple point to Debye temperatures, (b) the extent of multibody force contributions to cohesion, and (c) phonon anharmonicity. Regardless, it is found for all three solids near their respective triple points that 〈Ek〉 is equal to the equipartition value (3/2)kT well within the various estimated experimental uncertainties of 3% to 7%. Moreover, liquid Kr near its triple point yields the same result, as does liquid Xe at temperature up to 1.8 times its triple point temperature. Because all these systems are expected to be classical at these temperatures, these results demonstrate applicability of this neutron recoil method to determine 〈Ek〉 even of heavy atoms in suitable cases where a value may not be known in advance.
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    A density functional theory for polymers: Application to hard chain–hard sphere mixtures in slitlike pores (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3183-3191 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional theory for polymer fluids is derived. The form of the theory is identical to a continuum self-consistent-field theory but we show that with the correct "mean field,'' the theory is exact. We apply the theory to a polymer fluid made up of tangential hard spheres and borrow from a successful density functional theory for simple hard spheres to obtain a nonlocal functional expression for this mean field. The latter depends only upon the monomer density. This approximation is used to treat the problem of a mixture of such polymers and simple hard spheres, contained in slitlike pores. Comparison with simulations show that the theory, though simple in structure, and containing a single adjustable parameter, is surprisingly accurate.
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    Angle-resolved supersonic molecular beam study of the Cl2/GaAs{110} thermal etching reaction (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1528-1542 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Angle-resolved supersonic molecular beam scattering and time-of-flight techniques (TOF) are used to probe the dynamics of the Cl2/GaAs{110} thermal etching reaction. TOF spectra are recorded for the unreacted Cl2 and the GaCl3 reaction product as a function of incident translational energy and surface temperature at various final scattering angles. Our results show that the reaction mechanism is precursor mediated. The weakly bound molecular (Cl2)ads species is a key reaction intermediate through which subsequent reaction steps occur. The reaction probability, determined by angle integration of the unreacted Cl2 flux, increases with surface temperature (Ts) reaching a plateau and decreasing slightly between Ts∼425 K and 525 K before increasing sharply again beyond 525 K. This trend is nearly independent of incident kinetic energy. Detailed analysis of the TOF spectra reveal that the dynamical origin of this effect is due in part to a change in the reaction kinetics in which Cl2 desorption competes with product formation. The insights gained in this study are used to formulate plausible explanations for several discrepancies existing in the literature concerning the temperature dependence of the etch rate and of the high temperature product distribution.
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    The role of direct and substrate excitation in ultraviolet photolysis of phosgene on Pt(111) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1555-1563 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photodissociation rate of phosgene (Cl2CO) adsorbed on Pt(111) has been measured as a function of photon energy at normal incidence and as a function of incident angle using p-polarized light. Compared to the gas phase, the wavelength dependence of the initial photolysis cross section on the surface is redshifted. The angular response to p-polarized light is wavelength dependent. Above 315 nm, the angular dependence correlates with calculated metal absorption. At 280 nm, the angular dependence is much too strong to be accounted for solely by substrate excitation. A combination of substrate and direct excitation is adequate. This is the first direct evidence, for monolayers on metals, that both direct and substrate excitation contribute to surface photochemistry but dominate at different wavelengths.
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    Influence of two-photon absorption on third-order nonlinear optical processes as studied by degenerate four-wave mixing: The study of soluble didecyloxy substituted polyphenyls (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 3991-4001 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have investigated the influence of two-photon absorption on the third-order nonlinear optical properties of model organic molecules using the technique of degenerate four-wave mixing (DFWM). A theoretical formulation developed here shows that the presence of two-photon absorption, which is related to the imaginary part of the third-order susceptibility χ(3), leads to an enhancement of the effective third-order nonlinearity and to the appearance of effects caused by the formation of two-photon generated excited states. The dynamic behavior of the nonlinearity is then governed by the properties of excited molecules. The nonlinear effects also involve contributions which depend on the fifth power of the electric field. We have performed a systematic study of third-order nonlinear optical properties of alkoxy (–C10H21OCH) substituted p-polyphenyl oligomers using the technique of time-resolved degenerate four-wave mixing with subpicosecond pulses at 602 nm. Experimentally determined values of the second-order hyperpolarizability γ for the oligomers increase smoothly from the monomer to the trimer, with a more rapid increase to the pentamer and to the heptamer. In addition, the hyperpolarizabilities for the pentamer and the heptamer appear to be complex. A smooth increase of the γ value is expected from an increase of the π conjugation from a shorter chain oligomer to a longer chain oligomer. The more rapid increase of the γ value in the pentamer, and especially in the heptamer, however, cannot be explained satisfactorily by only taking into account the π-conjugation length. Two-photon absorption for the pentamer and the heptamer at the measurement wavelength of 602 nm is suggested to be important as the observed dynamic behavior is satisfactorily explained by the predictions of the theoretical model presented here. It is shown that the effective γ value for a two-photon absorbing material is a function of optical intensity, pulse width, and sample length if one uses the conventional degenerate four-wave mixing description.
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    Energies of CH2OH, CH3O, and related compounds (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4040-4043 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of CH2OH, CH3O, and their cations. The resulting G2 adiabatic ionization potential for CH3O of 10.78 eV supports the new value of 10.726±0.008 eV reported by Ruscic and Berkowitz [J. Chem. Phys. 95, xxxx (1991)] from a photoionization study. A previous photoelectron result of 7.37±0.03 eV is probably an incorrect assignment. The G2 ionization potential for CH2OH is 7.45 eV, consistent with the experimental value of 7.55 eV. The calculated O–H and C–H bond dissociation energies of CH3OH are 105.0 and 96.2 kcal/mol, respectively. The results suggest that the D0(H–CH2OH) from kinetics measurements may be too low.
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    An ab initio study of the collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4352-4355 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results.
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    Kinetics of intramolecular carbon atom exchange in ketene (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4081-4093 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Intramolecular carbon atom exchange in highly vibrationally excited ketene was studied by monitoring the carbon monoxide fragments (12CO and 13CO ) from the photodissociation of 12CH213CO and 13CH212CO. Two experimental techniques were employed. In one set of experiments the IR transient absorptions of 12CO and 13CO were measured following pulsed excimer excitation of ketene 13C isotopomers, giving carbon atom exchange yields at 351 and 308 nm in a low pressure gas cell. In the other set of experiments, jet-cooled ketene 13C isotopomers were excited with tunable near-UV radiation, and the CO products were detected by monitoring their VUV laser-induced fluorescence. Carbon atom exchange yields were measured for energies extending from below the triplet decomposition threshold (CH2CO→CH2(X 3B1)+CO(X 1Σ+)) to about 4000 cm−1 above the singlet threshold (CH2CO→CH2(a 1A1)+CO(X 1Σ+)).The exchange yields range from 4 to 19%, and the energy dependence of the yield exhibits pronounced structure, with maxima at the triplet and singlet decomposition thresholds. Kinetic measurements of the appearance of the CO products were also performed. The time constant for the appearance of the exchanged CO (e.g., 13CO from 13CH212CO ) is significantly longer than that for the direct CO fragment (e.g., 12CO from 13CH212CO ). All the experimental observations are consistent with a simple reaction mechanism involving ketene isomerization, 13CH212CO(arrow-right-and-left)12CH213CO, and dissociation, 13CH212CO→13CH2+12CO and 12CH213CO→12CH2+13CO. The isomerization rate constant was determined by analyzing the CO kinetics and the carbon atom exchange yields in terms of the simple isomerization mechanism. A fit of the energy dependence of the isomerization rate constant to the results of tunneling-corrected Rice–Ramsberger–Kassel–Marcus (RRKM) calculations gave the threshold (28360±60 cm−1 ) for the isomerization process.
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    Accurate ab initio calculations of the quadrupole moment of acetylene. A combined study of basis set, correlation, and vibrational effects (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4356-4368 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The quadrupole moment of acetylene has been studied at the multiconfiguration self-consistent field (MCSCF) and multireference single and double configuration interaction (MRSDCI) level of theory. At the MCSCF level the π-CI complete active space SCF (CASSCF) and the valence-CI CASSCF were employed. The subsequent MRSDCI calculations were continued until the reference space included all configuration state functions (CSFs) of the MCSCF wave function with a coefficient larger than 0.01 [MRSDCI(0.01)]. The higher level basis sets in this study were all based on van Duijneveldt's C(13s 8p) and H(6s) and extensions of that basis set. The study shows in a consistent way that both the one- and n-particle spaces are saturated at the highest level of theory. The study has revealed that in addition to the well known increase of the quadrupole moment due to the inclusion of polarizing functions in the basis (typically 0.20 a.u.), the inclusion of electronic correlation in the model wave function as well as vibrational corrections will decrease the quadrupole moment significantly more, −0.66, −0.49, and −0.36 a.u., for the correlation correction and zero-point correction for HCCH and DCCD, respectively. The most accurate computations predict the quadrupole moment of HCCH, including zero-point correction, to be 4.29±0.12 a.u., which discriminates the experimental estimates of 4.03±0.30, 4.28±0.30, and 4.57±0.30 a.u. (the first being the favored value). The quadrupole moment of DCCD is computed to 4.42±0.10 a.u. In the study it was observed that in contradiction to previous experiences the use of the model equilibrium geometries rather than the experimental geometry gives a smoother convergence as the level of theory is increased. The effects of basis set quality and electron correlation on the quadrupole moment are studied in detail. These effects are analyzed with reference to the redistribution of the electronic charge.
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    Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, 3HeH, and 3HeD (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4369-4383 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy curves are calculated for the ten lowest states in HeH which correlate with the hydrogen asymptote in the n=1, 2, 3 occupation; these are X, A, C, D, 5 2Σ+, 6 2Σ+, and B, E, 3 2Π as well as the 1 2Δ states. Multireference configuration interaction calculations are employed thereby in an atomic orbital (AO) basis of contracted Gaussians. Extensive calculations of the ∂/∂R, ∂2/∂R2, Lx, and L2 matrix elements are carried out to account explicitly for the effects beyond the Born–Oppenheimer approximation. The positions of rovibrational levels are thereby determined in pairwise close-coupling calculations for the X/A and C/D states of 2Σ+ symmetry for the four isotopomers 4HeH, 3HeH, 4HeD, and 3HeD. Radial, angular, and mass polarization corrections affect the A and C states differently, so that the A–C energy gap increases by 39 cm−1 in 3HeD and by 53 cm−1 in HeH upon introduction of these terms, e.g., whereby the contribution of the mass polarization is by far the smallest. By employing a two-parameter correction function to the calculated electronic potential energy and making use of the calculated non-Born–Oppenheimer terms, a large number of levels for the A, C, and D states as a function of (v,J) quantum numbers are computed which agree with those, which are experimentally available for the C–A and D–A transitions within wave number accuracy.
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    Shapes and sizes of molecular anions via topographical analysis of electrostatic potential (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4384-4390 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The theorem proposed by Pathak and Gadre [J. Chem. Phys. 93, 1770 (1990)], that the electrostatic potential (ESP) of negative ions must exhibit a directional negative valued minimum along any arbitrary direction has been verified for some small negative molecular ions, viz., OH−, CN−, N−3, NO−3, and NH−2. Also, as predicted by Gadre and Pathak [Proc. Ind. Acad. Sci. (Chem. Sci.) 102, 18 (1989)], the molecular ESP (MESP) maps are found to be devoid of local maxima. As a consequence, these maps reveal rich topographical details in the form of several saddle points as well as point minima. From the location of these critical points, estimates of the sizes and shapes of the negatively charged molecular ions are obtained. For anions, there exists a surface on which (large-closed-square)V⋅dS=0 and which passes through all the negative valued critical points (∇V=0). The ionic size estimates from the location of the critical points of the MESP are found to be in good agreement with the corresponding (spherically averaged) literature values.
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    Quantum-mechanical derivation of the Bloch equations: Beyond the weak-coupling limit (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4391-4404 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two nondegenerate quantum levels coupled off-diagonally and linearly to a bath of quantum-mechanical harmonic oscillators are considered. In the weak-coupling limit one finds that the equations of motion for the reduced density-matrix elements separate naturally into two uncoupled pairs of linear equations for the diagonal and off-diagonal elements, which are known as the Bloch equations. The equations for the populations form the simplest two-component master equation, and the rate constant for the relaxation of nonequilibrium population distributions is 1/T1, defined as the sum of the "up'' and "down'' rate constants in the master equation. Detailed balance is satisfied for this master equation in that the ratio of these rate constants is equal to the ratio of the equilibrium populations. The relaxation rate constant for the off-diagonal density-matrix elements is known as 1/T2. One finds that this satisfies the well-known relation 1/T2=1/2T1. In this paper the weak-coupling limit is transcended by deriving the Bloch equations to fourth order in the coupling. The equations have the same form as in the weak-coupling limit, but the rate constants are calculated to fourth order. For the population-relaxation rate constants this results in an extension to fourth order of Fermi's golden rule. We find that these higher-order rate constants do indeed satisfy detailed balance. Comparing the dephasing and population-relaxation rate constants, we find that in fourth order 1/T2≠1/2T1.
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    Recursion relations for vibrational–rotational matrix elements involving two displaced Morse potentials (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4327-4330 
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    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using a technique based on the hypervirial theorem along with a second quantization formalism, recursion relations for matrix elements and Franck–Condon factors of Morse potentials are obtained. These expressions can be used to calculate recursively matrix elements of the operators qk=(r−re)k, xs=exp[−as(r−re)], dl/dr l, or any combination of them, corresponding to vibrational–rotational states belonging to two distinctly separated Morse oscillators of arbitrary De. The proposed equations give accurate numerical results even when the traditional methods (numerical integration, asymptotic expansions, semiclassical, etc.) present serious inconveniences. The results are valid for any value of the power of the operator and of the quantum numbers v and J of both oscillators.
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    Fractal basin boundaries for the forced autocatalator (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4416-4420 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The evolution of the basins of attraction of coexisting stable (periodic) states in a forced bistable system is considered. One attractor undergoes a period-doubling cascade to chaos. The basin of attraction also becomes fractal (d = 2.07) at sufficiently high forcing amplitude, leading to the loss of integrity of this state−but this is not coincident with the onset of chaos.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460629
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  • 89
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    The anisotropy of the proton momentum distribution in KHCO3: A deep inelastic neutron scattering study (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4411-4415 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the anisotropy of the proton momentum distribution in potassium hydrogen carbonate, KHCO3. Using the deep inelastic neutron scattering technique, the mean proton momenta along, and across, the O–H–O bond have been determined. While the momentum across the bond corresponds to a proton in a harmonic potential, that along the bond shows this potential is consistent with a previously proposed double well shape.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460628
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  • 90
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    Analysis of polarizabilities, potentials, and geometries of alkali–halide dimers (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4397-4406 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An analysis of electronic polarizabilities, interionic potentials, and equilibrium geometries for 20 alkali–halide dimers such as Na2Cl2 is presented. The electronic polarizabilities of ions in dimers have been calculated by taking account of the electrostatic potential due to neighboring ions within the Seitz–Ruffa energy level analysis. The polarizabilities thus obtained for dimers are then used to evaluate the magnitudes of polarization energies and van der Waals dipole–dipole energies. For describing the overlap repulsive potential we have adopted two forms: (i) the revised version of the Born–Mayer potential and (ii) the Harrison form for the overlap repulsive energy. These potentials have been used to obtain the binding energies of monomers as well as dimers, spectroscopic constants of monomers, equilibrium geometries of dimers, and dimerization energies. The results have been discussed and compared with available experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461763
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  • 91
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    Influence of disorder on viscosity of undercooled melts (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4439-4443 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The influence of disorder on shear viscosity of undercooled melts is described by the formula η=η0⋅exp(θ/T )a. It is shown that this expression reproduces the existing experimental data with a reasonable accuracy for a broad range of substances of various nature (silicates, borates, germanates, phosphates, Se, glucose, glycerin, As2Se3, etc.). Angell and Sichina [Ann. NY Acad. Sci. 279, 53 (1976)] distinguish between "strong'' and "fragile'' liquids on the basis of their heat capacity. The present model provides a physical ground for such classification. Also the isostructural viscosity of glasses is easily described. The present approach gives a natural explanation to the empirical rule of Bimen and Kauzmann.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461834
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  • 92
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    Low lying singlet states of α, ω-dithienylpolyenes: α, ω-dithienylbutadiene, α, ω-dithienylhexatriene, and α, ω-dithienyloctatetraene (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1684-1691 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fluorescence and fluorescence excitation spectra for low temperature n-alkane solutions of α,ω-dithenylpolyenes with two, three, and four polyene double bonds have been measured. The fundamental frequencies in the vibronic development of the fully resolved spectra are either nearly identical to modes seen for unsubstituted polyenes or nearly identical to modes seen for polythiophene oligomers. The degree to which thiophene ring modes contribute to the spectra decreases with increasing polyene chain length. In the tetraene, the 2 1Ag state is 2760 cm−1 lower in energy than the 1 1Bu state, in the triene it is 1570 cm−1 lower, and in the diene these two states are nearly degenerate. The 2 1Ag and 1 1Bu excitation energies are well fit by a simple theoretical model which also gives a description of the π-electron distributions in the 1 1Ag, 2 1Ag, and 1 1Bu states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460713
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  • 93
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    Diode laser spectroscopy of the ν2 fundamental and hot bands of NH+3 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1698-1704 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The nondegenerate ν2←0 and 2ν2←ν2 bands of the ammonia cation NH+3 have been observed using tunable diode lasers combined with the velocity modulation technique. The ion was produced in a water-cooled 6 kHz ac glow discharge cell with a gas mixture of [He]@B:[N2]@B:[H2]=9@B:0.06@B:0.3 (Torr). From the observed spectra, the band origins were determined to be ν1←0=903.3898 cm−1 and ν2←1=939.771 cm−1. Vibration–rotation interaction constants and potential constants were derived. The missing of K=0 R-branch transitions with N=odd in the ν2←0 band and N=even in the 2ν2←ν2 band clearly shows the characteristics of a D3h planar structure with a 2A‘2 ground electronic state, just like its isoelectronic case CH3 radical. Spin–rotation doublets were well-resolved in R-branch transitions and spin–rotation interaction constants of the ground, ν2, and 2ν2 states were determined. A potential function consisting of a quadratic term and a quartic term was used for modeling the out-of-plane bending vibration of NH+3. In comparison with the methyl radical, the ammonia cation is more rigid and closer to a harmonic oscillator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459941
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  • 94
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    Fluid–fluid phase separation of nonadditive hard-sphere mixtures as predicted by integral-equation theories (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4565-4579 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We investigate the existence of a fluid–fluid phase separation in binary mixtures of equal-size hard spheres with positively nonadditive diameters [i.e., d11=d22≡d, d12=(1+Δ)d with Δ〉0]. An integral-equation approach is used to evaluate both thermodynamics and structure of many symmetric (equal to equimolar) mixtures (with Δ=0.05, 0.1, 0.2, 0.3, 0.4, 0.5, 1) and some asymmetric cases. We present the results obtained via the Percus–Yevick, the Martynov–Sarkisov, and the Ballone–Pastore–Galli–Gazzillo closures; the thermodynamic consistency of these approximations is discussed and some possible ways to get further improvements are proposed too. The integral-equation results are then compared with the available "exact'' simulation data, a first-order perturbation approach, and a scaled particle theory. Our study predicts that there exists a demixing for each considered value of the nonadditivity parameter Δ.
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    URL: http://dx.doi.org/10.1063/1.461724
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  • 95
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    A model for salt and water transport in polyelectrolyte solutions (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4593-4612 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: As a model for salt and water movement in polyelectrolyte solutions, we present theoretical calculations of small-ion and water transport through regular arrays of parallel, charged circular cylinders. We formulate the problem for steady fluxes of water and univalent co- and counterions in response to gradients of salt concentration, pressure, and electric potential. The fluxes are related to these gradients by effective transport coefficients, such as the flow resistance and the effective ionic diffusion coefficients. These coefficients, and the equilibrium ionic partition coefficients, are calculated numerically in two approximations. First a linear approximation is used, appropriate when the cylinders are weakly charged, and second a nonlinear calculation is performed, in which the geometry is simplified using a cylindrical-cell model. The physical significance of these numerical results is discussed.
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    URL: http://dx.doi.org/10.1063/1.461728
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  • 96
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    Microscopic shifts of size-assigned p-cresol/H2O-cluster spectra (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1717-1723 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: p-cresol and its complexes with H2O and CH3OH were cooled in a pulsed supersonic free jet and studied by resonant multiphoton ionization with time-of-flight mass analysis. Detailed mass and concentration analysis allowed an unambiguous assignment of cluster size. The electronic origins of p-cresol (H2O)1,2,3 show irregular red- and blueshifts with change of cluster size, which is referred to the bivalent role of p-cresol as proton donor and acceptor. Ab initio and semiempirical quantum chemical calculations support this interpretation and show the spectral shifts to be essentially due to the inductive effect of the solvent molecules Y exerted on X in X-H...Y. While the vibronic bands of p-cresol (H2O)2 are quite broad, those of p-cresol (H2O)3 are sharp again. The ab initio calculations show that this may be attributed to the quite rigid "open cyclic'' structure of p-cresol (H2O)3. Our experimental and theoretical investigations show a completely analogous behavior of phenol (H2O)1,2,3 clusters
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459944
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  • 97
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    Infrared laser absorption spectroscopy of the ν4(σu) fundamental and associated ν11(πu) hot band of C7: Evidence for alternating rigidity in linear carbon clusters (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1724-1729 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first characterization of the bending potential of the C7 cluster is reported via the observation of the v=11 and v=20 levels of the ν11(πu) bend as hot bands associated with the ν4(σu) antisymmetric stretch fundamental. The lower state hot band rotational constants are measured to be 1004.4(1.3) and 1123.6(9.0) MHz, constituting a 9.3% and 22% increase over the ground state rotational constant [918.89(41) MHz]. These large increases are strong evidence for extremely large amplitude, anharmonic bending modes in this cluster. In addition, quartic and sextic centrifugal distortion constants determined for the ground and ν4=1 states are found to be anomalously large and negative, evidencing strong perturbations between stretching and bending modes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459945
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  • 98
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    Ultrafast infrared saturation spectroscopy of chloroform, bromoform, and iodoform (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1730-1739 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present a study of the vibrational energy relaxation processes of chloroform, bromoform, and iodoform in solution after excitation of the C–H stretch vibration. The relaxation is studied with ultrafast infrared saturation spectroscopy using intense infrared pulses with a pulse duration of 19 ps. The experiments were performed in a polar and a nonpolar solvent in order to study the effects of the polarity of the solvent on the relaxation processes. We observe that in both types of solvent the relaxation takes place via two consecutive relaxation processes and that the relaxation leads to ultrafast changes of the absorption band of the C–H stretch vibrations. We discuss the differences in the time constants of the relaxation processes of the haloforms in terms of the energy differences between the vibrational levels and the interactions with the solvent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459946
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  • 99
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    Spectroscopy of jet-cooled metal–monocyclopentadienyl complexes: Laser excitation spectra of calcium and cadmium cyclopentadienides (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1752-1758 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A laser vaporization/photolysis technique for obtaining spectra of jet-cooled organometallic molecules is reported. It makes use of an excimer laser which vaporizes a metal sample and simultaneously photolyzes an organic precursor passing over the surface of the metal. The metal atoms and organic fragments then react to yield the organometallic species. In principle, this approach could be used to prepare a wide variety of gas-phase compounds of any metal for spectroscopic study. To illustrate its capabilities, laser excitation spectra of the monocyclopentadienide and monomethyl derivatives of Ca and Cd are presented. In the case of cadmium cyclopentadienide, this report constitutes the first spectroscopic observation of this molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459948
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  • 100
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    Thermalization of photoelectrons in polar medium (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4495-4508 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The process of thermalization of a hot subexcitation photoelectron in polar medium is studied. The master equation is used as a starting point to derive analytic expression for the thermalization distances distribution function. The resulting expression depends upon the mechanism of energy dissipation via the first two moments of the energy loss probability. Asymptotic decay of the distribution with the distance depends on the character of electron motion (exponential for the ballistic motion; Gaussian for the diffusion). A general scheme was developed for evaluation of the energy loss probability within the framework of the linear response theory. Explicit results are derived for electron thermalization in polar medium whose dissipative properties are characterized by the Debye macroscopic dielectric susceptibility function (the Fröhlich–Platzman model). Comparison of the estimates of thermalization distance in water with the experiment shows that the randomization of the direction of the electron motion is much faster than the thermalization process. The dependence of the most probable (average) thermalization distance on the initial kinetic energy, En, and on the dielectric relaxation time, τD, is found for the ballistic and the diffusive motion of the electron (∝E3/4nτ 1/2D for diffusive motion). An explicit relation is derived between the probability to escape geminate recombination and the excess kinetic energy as well as the polarity of the medium and its relaxation time. Results are used to interpret the recent experimental data on the yield and kinetics of geminate recombination in normal and heavy water.
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    URL: http://dx.doi.org/10.1063/1.460605
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