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  • 1
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The nonequilibrium molecular dynamics generated by the SLLOD algorithm [so called due to its association with the DOLLS tensor algorithm (D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic, New York, 1990)] for fluid flow is considered. It is shown that, in the absence of time-dependent boundary conditions (e.g., shearing boundary conditions via explicit cell dynamics or Lees–Edwards boundary conditions), a conserved energy, H exists for the equations of motion. The phase space distribution generated by SLLOD dynamics can be explicitly derived from H. In the case of a fluid confined between two immobile boundaries undergoing planar Couette flow, the phase space distribution predicts a linear velocity profile, a fact which suggests the flow is field driven rather than boundary driven. For a general flow in the absence of time-dependent boundaries, it is shown that the SLLOD equations are no longer canonical in the laboratory momenta, and a modified form of the SLLOD dynamics is presented which is valid arbitrarily far from equilibrium for boundary conditions appropriate to the flow. From an analysis of the conserved energy for the new SLLOD equations in the absence of time-dependent boundary conditions, it is shown that the correct local thermodynamics is obtained. In addition, the idea of coupling each degree of freedom in the system to a Nosé–Hoover chain thermostat is presented as a means of efficiently generating the phase space distribution. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Publication Date: 2017-12-21
    Description: Author Posting. © American Geophysical Union, 2015. This article is posted here by permission of American Geophysical Union for personal use, not for redistribution. The definitive version was published in Journal of Geophysical Research: Oceans 120 (2015): 3542-3566, doi:10.1002/2014JC010620.
    Description: We present the results of a 6 week time series of carbonate system and stable isotope measurements investigating the effects of sea ice on air-sea CO2 exchange during the early melt period in the Canadian Arctic Archipelago. Our observations revealed significant changes in sea ice and sackhole brine carbonate system parameters that were associated with increasing temperatures and the buildup of chlorophyll a in bottom ice. The warming sea-ice column could be separated into distinct geochemical zones where biotic and abiotic processes exerted different influences on inorganic carbon and pCO2 distributions. In the bottom ice, biological carbon uptake maintained undersaturated pCO2 conditions throughout the time series, while pCO2 was supersaturated in the upper ice. Low CO2 permeability of the sea ice matrix and snow cover effectively impeded CO2 efflux to the atmosphere, despite a strong pCO2 gradient. Throughout the middle of the ice column, brine pCO2 decreased significantly with time and was tightly controlled by solubility, as sea ice temperature and in situ melt dilution increased. Once the influence of melt dilution was accounted for, both CaCO3 dissolution and seawater mixing were found to contribute alkalinity and dissolved inorganic carbon to brines, with the CaCO3 contribution driving brine pCO2 to values lower than predicted from melt-water dilution alone. This field study reveals a dynamic carbon system within the rapidly warming sea ice, prior to snow melt. We suggest that the early spring period drives the ice column toward pCO2 undersaturation, contributing to a weak atmospheric CO2 sink as the melt period advances.
    Description: We acknowledge support from the Polar Continental Shelf Program (PCSP) of Natural Resources Canada, the Natural Sciences and Engineering Research Council of Canada, the Northern Scientific Training Program, Canada Economic Development, and Fisheries and Oceans Canada.
    Description: 2015-11-19
    Keywords: Sea ice ; Carbon cycling ; CO2 ; Brines ; Stable isotopes ; Arctic Ocean
    Repository Name: Woods Hole Open Access Server
    Type: Article
    Format: application/pdf
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  • 3
    Publication Date: 2018-09-24
    Description: © The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Scientific Reports 7 (2017): 40850, doi:10.1038/srep40850.
    Description: The Arctic icescape is rapidly transforming from a thicker multiyear ice cover to a thinner and largely seasonal first-year ice cover with significant consequences for Arctic primary production. One critical challenge is to understand how productivity will change within the next decades. Recent studies have reported extensive phytoplankton blooms beneath ponded sea ice during summer, indicating that satellite-based Arctic annual primary production estimates may be significantly underestimated. Here we present a unique time-series of a phytoplankton spring bloom observed beneath snow-covered Arctic pack ice. The bloom, dominated by the haptophyte algae Phaeocystis pouchetii, caused near depletion of the surface nitrate inventory and a decline in dissolved inorganic carbon by 16 ± 6 g C m−2. Ocean circulation characteristics in the area indicated that the bloom developed in situ despite the snow-covered sea ice. Leads in the dynamic ice cover provided added sunlight necessary to initiate and sustain the bloom. Phytoplankton blooms beneath snow-covered ice might become more common and widespread in the future Arctic Ocean with frequent lead formation due to thinner and more dynamic sea ice despite projected increases in high-Arctic snowfall. This could alter productivity, marine food webs and carbon sequestration in the Arctic Ocean.
    Description: This study was supported by the Centre for Ice, Climate and Ecosystems (ICE) at the Norwegian Polar Institute, the Ministry of Climate and Environment, Norway, the Research Council of Norway (projects Boom or Bust no. 244646, STASIS no. 221961, CORESAT no. 222681, CIRFA no. 237906 and AMOS CeO no. 223254), and the Ministry of Foreign Affairs, Norway (project ID Arctic), the ICE-ARC program of the European Union 7th Framework Program (grant number 603887), the Polish-Norwegian Research Program operated by the National Centre for Research and Development under the Norwegian Financial Mechanism 2009–2014 in the frame of Project Contract Pol-Nor/197511/40/2013, CDOM-HEAT, and the Ocean Acidification Flagship program within the FRAM- High North Research Centre for Climate and the Environment, Norway.
    Repository Name: Woods Hole Open Access Server
    Type: Article
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  • 4
    Publication Date: 2017-09-07
    Description: © The Author(s), 2017. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Journal of Geophysical Research: Biogeosciences 122 (2017): 1529–1548, doi:10.1002/2016JG003668.
    Description: During the Norwegian young sea ICE expedition (N-ICE2015) from January to June 2015 the pack ice in the Arctic Ocean north of Svalbard was studied during four drifts between 83° and 80°N. This pack ice consisted of a mix of second year, first year, and young ice. The physical properties and ice algal community composition was investigated in the three different ice types during the winter-spring-summer transition. Our results indicate that algae remaining in sea ice that survived the summer melt season are subsequently trapped in the upper layers of the ice column during winter and may function as an algal seed repository. Once the connectivity in the entire ice column is established, as a result of temperature-driven increase in ice porosity during spring, algae in the upper parts of the ice are able to migrate toward the bottom and initiate the ice algal spring bloom. Furthermore, this algal repository might seed the bloom in younger ice formed in adjacent leads. This mechanism was studied in detail for the dominant ice diatom Nitzschia frigida. The proposed seeding mechanism may be compromised due to the disappearance of older ice in the anticipated regime shift toward a seasonally ice-free Arctic Ocean.
    Description: Norwegian Research Council Grant Number: 244646; Norwegian Ministry of Climate and Environment Grant Number: N-ICE; Norwegian Research Council Grant Number: 221961; Norwegian Ministry of Foreign Affairs Grant Number: ID Arctic; Norwegian Ministry of Foreign Affairs and Ministry of Climate and Environment, Norway; Polish-Norwegian Research Program Grant Number: Pol-Nor/197511/40/2013; Research Council of Norway project STASIS Grant Number: 221961; Natural Sciences and Engineering Research Council of Canada (NSERC) Discovery Grant Canada Foundation for Innovation Investment in Science Fund; Research Council of Norway project Boom or Bust Grant Number: 244646; Centre of Ice, Climate and Ecosystems
    Keywords: Ice algae ; Arctic ; Sea ice ; N-ICE ; Multiyear ice ; Seeding
    Repository Name: Woods Hole Open Access Server
    Type: Article
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  • 5
    Publication Date: 2017-01-24
    Description: The Arctic icescape is rapidly transforming from a thicker multiyear ice cover to a thinner and largely seasonal first-year ice cover with significant consequences for Arctic primary production. One critical challenge is to understand how productivity will change within the next decades. Recent studies have reported extensive phytoplankton blooms beneath ponded sea ice during summer, indicating that satellite-based Arctic annual primary production estimates may be significantly underestimated. Here we present a unique time-series of a phytoplankton spring bloom observed beneath snow-covered Arctic pack ice. The bloom, dominated by the haptophyte algae Phaeocystis pouchetii, caused near depletion of the surface nitrate inventory and a decline in dissolved inorganic carbon by 16 ± 6 g C m−2. Ocean circulation characteristics in the area indicated that the bloom developed in situ despite the snow-covered sea ice. Leads in the dynamic ice cover provided added sunlight necessary to initiate and sustain the bloom. Phytoplankton blooms beneath snow-covered ice might become more common and widespread in the future Arctic Ocean with frequent lead formation due to thinner and more dynamic sea ice despite projected increases in high-Arctic snowfall. This could alter productivity, marine food webs and carbon sequestration in the Arctic Ocean.
    Repository Name: EPIC Alfred Wegener Institut
    Type: Article , NonPeerReviewed
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  • 6
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3376-3380 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The shear viscosity of a fully-flexible model for n-decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple-time step approach is used in conjunction with Nosé–Hoover chain dynamics to generate data in the canonical (NVT) ensemble. For comparison the shear viscosity is also computed in the standard microcanonical NVE ensemble. A model that accurately reproduces the experimental vapor–liquid coexistence curve is shown to yield excellent results for the shear viscosity at the state point under study. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A nonequilibrium molecular dynamics algorithm is employed to study a fluid confined between two immobile walls. The linear response theory of Bocquet and Barrat [Phys. Rev. E 49, 3079 (1994)] is used to relate phenomenological parameters, which determine the boundary conditions of the interface, to averages over microscopic quantities that can be obtained directly from the simulation. The parameters, which characterize "stick'' or "slip'' behavior and the thickness of the immobile fluid layer at the boundaries, have been determined for a model system: namely, a soft-sphere fluid interacting with corrugated walls. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 11190-11195 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The shear viscosity of water at 303.15 K is calculated for the extended simple point charge (SPC/E) model of Berendsen et al. [J. Phys. Chem. 91, 6269 (1987)] using both equilibrium and nonequilibrium molecular dynamics (NEMD) methods. Reciprocal space sums to handle long-range electrostatic forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interactions. At the state point studied, the shear viscosity of SPC/E water is found to be 6.6±0.8×10−4 Pa s, which is about 18% less than the experimental value. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 11183-11189 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have devised a reversible set of nonequilibrium molecular dynamics equations of motion to study viscous flow under an applied shear field utilizing a new profile unbiased thermostat (PUT). Based on a modification of the original equations presented by Evans and Morriss [Phys. Rev. Lett. 56, 2172 (1986)], we have extended the phase space to include dynamically evolving streaming velocities. The new method is advantageous because it allows control of the rate at which the streaming velocities evolve and thereby removes the effects of high frequency thermal fluctuations. Further, in tests on a Weeks–Chandler–Andersen fluid, we find that a shear-induced microstructure, the so-called "string phase,'' was not destabilized by the new PUT scheme. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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