ALBERT

Description: We demonstrate the real-time observation of phonon-polariton propagation in ferroelectric LiNbO 3 using a single-shot spectroscopic setup that employs an echelon mirror. The echelon mirror provides a spatially encoded time delay for the probe pulse; therefore, the ultrafast transient behavior of materials can be detected on a single-shot basis. Using optical Kerr gate apparatus, forward and backward propagating E -mode phonon-polaritons were simultaneously induced via an impulsive stimulated Raman scattering process, and subsequently, their dynamics were readily mapped in time-frequency space using heterodyne detection. The two phonon-polaritons appeared on opposite sides of the central probe wavelength and were symmetrically imaged against the ordinary and extraordinary probe lights. By taking into account coupling of the lowest E -mode phonon-polariton to a low-frequency relaxational mode, not only the phonon-polariton dispersion but also the wavevector dependence of the damping rate was unveiled and quantitatively evaluated.

Description: This is the report on trap states in enhancement-mode AlGaN/GaN/AlGaN double heterostructures high electron mobility transistors by fluorine plasma treatment with different GaN channel layer thicknesses. Compared with the thick GaN channel layer sample, the thin one has smaller 2DEG concentration, lower electron mobility, lower saturation current, and lower peak transconductance, but it has a higher threshold voltage of 1.2 V. Deep level transient spectroscopy measurements are used to obtain the accurate capture cross section of trap states. By frequency dependent capacitance and conductance measurements, the trap state density of (1.98–2.56) × 10 12  cm −2 eV −1 is located at E T in a range of (0.37–0.44) eV in the thin sample, while the trap state density of (2.3–2.92) × 10 12  cm −2 eV −1 is located at E T in a range of (0.33–0.38) eV in the thick one. It indicates that the trap states in the thin sample are deeper than those in the thick one.

Description: Source attribution and process analysis for atmospheric mercury in eastern China simulated by CMAQ-Hg Atmospheric Chemistry and Physics, 15, 8767-8779, 2015 Author(s): J. Zhu, T. Wang, J. Bieser, and V. Matthias The contribution from different emission sources and atmospheric processes to gaseous elemental mercury (GEM), gaseous oxidized mercury (GOM), particulate bound mercury (PBM) and mercury deposition in eastern China were quantified using the Community Multi-scale Air Quality (CMAQ-Hg) modeling system run with a nested domain. Natural sources (NAT) and six categories of anthropogenic mercury sources (ANTH) including cement production (CEM), domestic life (DOM), industrial boilers (IND), metal production (MET), coal-fired power plants (PP) and traffic (TRA) were considered for source apportionment. NAT were responsible for 36.6 % of annual averaged GEM concentration, which was regarded as the most important source for GEM in spite of obvious seasonal variation. Among ANTH, the influence of MET and PP on GEM were most evident especially in winter. ANTH dominated the variations of GOM and PBM concentrations with contributions of 86.7 and 79.1 %, respectively. Among ANTH, IND were the largest contributor for GOM (57.5 %) and PBM (34.4 %) so that most mercury deposition came from IND. The effect of mercury emitted from out of China was indicated by a 〉 30 % contribution to GEM concentration and wet deposition. The contributions from nine processes – consisting of emissions (EMIS), gas-phase chemical production/loss (CHEM), horizontal advection (HADV), vertical advection (ZADV), horizontal advection (HDIF), vertical diffusion (VDIF), dry deposition (DDEP), cloud processes (CLDS) and aerosol processes (AERO) – were calculated for process analysis with their comparison in urban and non-urban regions of the Yangtze River delta (YRD). EMIS and VDIF affected surface GEM and PBM concentrations most and tended to compensate each other all the time in both urban and non-urban areas. However, DDEP was the most important removal process for GOM with 7.3 and 2.9 ng m −3 reduced in the surface of urban and non-urban areas, respectively, in 1 day. The diurnal profile variation of processes revealed the transportation of GOM from urban area to non-urban areas and the importance of CHEM/AERO in higher altitudes which partly caused diffusion of GOM downwards to non-urban areas. Most of the anthropogenic mercury was transported and diffused away from urban areas by HADV and VDIF and increased mercury concentrations in non-urban areas by HADV. Natural emissions only influenced CHEM and AERO more significantly than anthropogenic. Local emissions in the YRD contributed 8.5 % more to GEM and ~ 30 % more to GOM and PBM in urban areas compared to non-urban areas.

Description: Seasonal variation of secondary organic aerosol tracers in Central Tibetan Plateau Atmospheric Chemistry and Physics, 15, 8781-8793, 2015 Author(s): R.-Q. Shen, X. Ding, Q.-F. He, Z.-Y. Cong, Q.-Q. Yu, and X.-M. Wang Secondary organic aerosol (SOA) affects the earth's radiation balance and global climate. High-elevation areas are sensitive to global climate change. However, at present, SOA origins and seasonal variations are understudied in remote high-elevation areas. In this study, particulate samples were collected from July 2012 to July 2013 at the remote Nam Co (NC) site, Central Tibetan Plateau and analyzed for SOA tracers from biogenic (isoprene, monoterpenes and β-caryophyllene) and anthropogenic (aromatics) precursors. Among these compounds, isoprene SOA (SOA I ) tracers represented the majority (26.6 ± 44.2 ng m −3 ), followed by monoterpene SOA (SOA M ) tracers (0.97 ± 0.57 ng m −3 ), aromatic SOA (SOA A ) tracer (2,3-dihydroxy-4-oxopentanoic acid, DHOPA, 0.25 ± 0.18 ng m −3 ) and β-caryophyllene SOA tracer (β-caryophyllenic acid, 0.09 ± 0.10 ng m −3 ). SOA I tracers exhibited high concentrations in the summer and low levels in the winter. The similar temperature dependence of SOA I tracers and isoprene emission suggested that the seasonal variation of SOA I tracers at the NC site was mainly influenced by the isoprene emission. The ratio of high-NO x to low-NO x products of SOA I (2-methylglyceric acid to 2-methyltetrols) was highest in the winter and lowest in the summer, due to the influence of temperature and relative humidity. The seasonal variation of SOA M tracers was impacted by monoterpenes emission and gas-particle partitioning. During the summer to the fall, temperature effect on partitioning was the dominant process influencing SOA M tracers' variation; while the temperature effect on emission was the dominant process influencing SOA M tracers' variation during the winter to the spring. SOA M tracer levels did not elevate with increased temperature in the summer, probably resulting from the counteraction of temperature effects on emission and partitioning. The concentrations of DHOPA were 1–2 orders of magnitude lower than those reported in the urban regions of the world. Due to the transport of air pollutants from the adjacent Bangladesh and northeastern India, DHOPA presented relatively higher levels in the summer. In the winter when air masses mainly came from northwestern India, mass fractions of DHOPA in total tracers increased, although its concentrations declined. The SOA-tracer method was applied to estimate secondary organic carbon (SOC) from these four precursors. The annual average of SOC was 0.22 ± 0.29 μgC m −3 , with the biogenic SOC (sum of isoprene, monoterpenes and β-caryophyllene) accounting for 75 %. In the summer, isoprene was the major precursor with its SOC contributions of 81 %. In the winter when the emission of biogenic precursors largely dropped, the contributions of aromatic SOC increased. Our study implies that anthropogenic pollutants emitted in the Indian subcontinent could be transported to the TP and have an impact on SOC over the remote NC.

Description: Influence of biomass burning on CCN number and hygroscopicity during summertime in the eastern Mediterranean Atmospheric Chemistry and Physics Discussions, 15, 21539-21582, 2015 Author(s): A. Bougiatioti, S. Bezantakos, I. Stavroulas, N. Kalivitis, P. Kokkalis, G. Biskos, N. Mihalopoulos, A. Papayannis, and A. Nenes This study investigates the CCN activity and hygroscopic properties of particles influenced by biomass burning in the eastern Mediterranean. Air masses sampled were subject to a range of atmospheric processing (several hours up to 3 days). Values of the hygroscopicity parameter, κ, were derived from cloud condensation nuclei (CCN) measurements and a Hygroscopic Tandem Differential Mobility Analyzer (HTDMA). An Aerosol Chemical Speciation Monitor (ACSM) was also used to determine the chemical composition and mass concentration of non-refractory components of the submicron aerosol fraction. During fire events, the increased organic content (and lower inorganic fraction) of the aerosol decreases the hygroscopicity parameter, κ, for all particle sizes. The reason, however, for this decrease was not the same for all size modes; smaller particle sizes appeared to be richer in less hygroscopic, less CCN-active components due to coagulation processes while larger particles become less hygroscopic during the biomass burning events due to condensation of less hygroscopic gaseous compounds. In addition, smaller particles exhibited considerable chemical dispersion (where hygroscopicity varied up to 100 % for particles of same size); larger particles, however, exhibited considerably less dispersion owing to the effects of aging and retained high levels of CCN activity. These conclusions are further supported by the observed mixing state determined by the HTDMA measurements. ACSM measurements indicate that the bulk composition reflects the hygroscopicity and chemical nature of the largest particles and a large fraction of the CCN concentrations sampled. Based on Positive Matrix Factorization (PMF) analysis of the organic ACSM spectra, CCN concentrations follow a similar trend with the BBOA component, with enhancements of CCN in biomass burning plumes ranging between 65 and 150 %, for supersaturations ranging between 0.2 and 0.7 %. Using multilinear regression, we determine the hygroscopicity of the prime organic aerosol components (BBOA, OOA-BB and OOA); it is found that the total organic hygroscopicity is very close to the inferred hygroscopicity of the oxygenated organic aerosol components. Finally, the transformation of freshly-emitted biomass burning (BBOA) to more oxidized organic aerosol (OOA-BB) can result in a two-fold increase of the inferred organic hygroscopicity. Almost 10 % of the total aerosol hygroscopicity is related to the two biomass burning components (BBOA and OOA-BB), which in turn contribute almost 35 % to the fine-particle organic water of the aerosol. This is important as organic water can contribute to the atmospheric chemistry and the direct radiative forcing.

Description: Measurement-based direct radiative effect by brown carbon over Indo-Gangetic Plain Atmospheric Chemistry and Physics Discussions, 15, 21583-21606, 2015 Author(s): A. Arola, G. L. Schuster, M. R. A. Pitkänen, O. Dubovik, H. Kokkola, A. V. Lindfors, T. Mielonen, T. Raatikainen, S. Romakkaniemi, S. N. Tripathi, and H. Lihavainen The importance of light absorbing organic aerosols, often called brown carbon (BrC), has become evident in recent years. However, there are relatively few measurement-based estimates for the direct radiative effect of BrC so far. In those earlier studies, the AErosol RObotic NETwork (AERONET) measured Aerosol Absorption Optical Depth (AAOD) and Absorption Angstrom Exponent (AAE) have been exploited. However, these two pieces of information are clearly not sufficient to separate properly carbonaceous aerosols from dust, while imaginary indices of refraction would contain more and better justified information for this purpose. This is first time that the direct radiative effect (DRE) of BrC is estimated by exploiting the AERONET-retrieved imaginary indices. We estimated it for four sites in Indo-Gangetic Plain (IGP), Karachi, Lahore, Kanpur and Gandhi College. We found a distinct seasonality, which was generally similar among all the sites, but with slightly different strengths. The monthly warming effect up to 0.5 W m -2 takes place during spring season. On the other hand, BrC results in overall cooling effect in the winter season, which can reach levels close to −1W m -2 . We then estimated similarly also DRE of black carbon and total aerosol, in order to assess the relative significance of BrC radiative effect in the radiative effects of other components. Even though BrC impact seems minor in this context, we demonstrated that it is not insignificant and moreover that it is crucial to perform spectrally resolved radiative transfer calculations to obtain good estimates for DRE of BrC.

Description: Contrail life cycle and properties from 1 year of MSG/SEVIRI rapid-scan images Atmospheric Chemistry and Physics, 15, 8739-8749, 2015 Author(s): M. Vázquez-Navarro, H. Mannstein, and S. Kox The automatic contrail tracking algorithm (ACTA) – developed to automatically follow contrails as they age, drift and spread – enables the study of a large number of contrails and the evolution of contrail properties with time. In this paper we present a year's worth of tracked contrails, from August 2008 to July 2009 in order to derive statistically significant mean values. The tracking is performed using the 5 min rapid-scan mode of the Spinning Enhanced Visible and Infrared Imager (SEVIRI) on board the Meteosat Second Generation (MSG) satellites. The detection is based on the high spatial resolution of the images provided by the Moderate Resolution Imaging Spectroradiometer on board the Terra satellite (Terra/MODIS), where a contrail detection algorithm (CDA) is applied. The results show the satellite-derived average lifetimes of contrails and contrail-cirrus along with the probability density function (PDF) of other geometric characteristics such as mean coverage, distribution and width. In combination with specifically developed algorithms (RRUMS; Rapid Retrieval of Upwelling irradiance from MSG/SEVIRI and COCS (Cirrus Optical properties derived from CALIOP and SEVIRI), explained below) it is possible to derive the radiative forcing (RF), energy forcing (EF), optical thickness (τ) and altitude of the tracked contrails. Mean values here retrieved are duration, 1 h; length, 130 km; width, 8 km; altitude, 11.7 km; optical thickness, 0.34. Radiative forcing and energy forcing are shown for land/water backgrounds in day/night situations.

Description: Accounting for the effects of sastrugi in the CERES clear-sky Antarctic shortwave angular distribution models Atmospheric Measurement Techniques, 8, 3163-3175, 2015 Author(s): J. Corbett and W. Su The Cloud and the Earth's Radiant Energy System (CERES) instruments on NASA's Terra, Aqua and Soumi NPP satellites are used to provide a long-term measurement of Earth's energy budget. To accomplish this, the radiances measured by the instruments must be inverted to fluxes by the use of a scene-type-dependent angular distribution model (ADM). For permanent snow scenes over Antarctica, shortwave (SW) ADMs are created by compositing radiance measurements over the full viewing zenith and azimuth range. However, the presence of small-scale wind blown roughness features called sastrugi cause the BRDF (bidirectional reflectance distribution function) of the snow to vary significantly based upon the solar azimuth angle and location. This can result in monthly regional biases between −12 and 7.5 Wm −2 in the inverted TOA (top-of-atmosphere) SW flux. The bias is assessed by comparing the CERES shortwave fluxes derived from nadir observations with those from all viewing zenith angles, as the sastrugi affect fluxes inverted from the oblique viewing angles more than for the nadir viewing angles. In this paper we further describe the clear-sky Antarctic ADMs from Su et al. (2015). These ADMs account for the sastrugi effect by using measurements from the Multi-Angle Imaging Spectro-Radiometer (MISR) instrument to derive statistical relationships between radiance from different viewing angles. We show here that these ADMs reduce the bias and artifacts in the CERES SW flux caused by sastrugi, both locally and Antarctic-wide. The regional monthly biases from sastrugi are reduced to between −5 and 7 Wm −2 , and the monthly-mean biases over Antarctica are reduced by up to 0.64 Wm −2 , a decrease of 74 %. These improved ADMs are used as part of the Edition 4 CERES SSF (Single Scanner Footprint) data.

Description: Space-borne observation of methane from atmospheric infrared sounder version 6: validation and implications for data analysis Atmospheric Measurement Techniques Discussions, 8, 8563-8597, 2015 Author(s): X. Xiong, F. Weng, Q. Liu, and E. Olsen Atmospheric Methane (CH 4 ) is generated as a standard product in recent version of the hyperspectral Atmospheric Infrared Sounder (AIRS-V6) aboard NASA's Aqua satellite at the NASA Goddard Earth Sciences Data and Information Services Center (NASA/GES/DISC). Significant improvements in AIRS-V6 was expected but without a thorough validation. This paper first introduced the improvements of CH 4 retrieval in AIRS-V6 and some characterizations, then presented the results of validation using ~ 1000 aircraft profiles from several campaigns spread over a couple of years and in different regions. It was found the mean biases of AIRS CH 4 at layers 343–441 and 441–575 hPa are −0.76 and −0.05 % and the RMS errors are 1.56 and 1.16 %, respectively. Further analysis demonstrates that the errors in the spring and in the high northern latitudes are larger than in other seasons or regions. The error is correlated with Degree of Freedoms (DOFs), particularly in the tropics or in the summer, and cloud amount, suggesting that the "observed" spatiotemporal variation of CH 4 by AIRS is imbedded with some artificial impact from the retrieval sensitivity in addition to its variation in reality, so the variation of information content in the retrievals needs to be taken into account in data analysis of the retrieval products. Some additional filtering (i.e. rejection of profiles with obvious oscillation as well as those deviating greatly from the norm) for quality control is recommended for the users to better utilize AIRS-V6 CH 4 , and their implementation in the future versions of the AIRS retrieval algorithm is under consideration.

Description: Impact of aerosols on the OMI tropospheric NO 2 retrievals over industrialized regions: how accurate is the aerosol correction of cloud-free scenes via a simple cloud model? Atmospheric Measurement Techniques Discussions, 8, 8385-8437, 2015 Author(s): J. Chimot, T. Vlemmix, J. P. Veefkind, J. F. de Haan, and P. F. Levelt The Ozone Monitoring Instrument (OMI) instrument has provided daily global measurements of tropospheric NO 2 for more than a decade. Numerous studies have drawn attention to the complexities related to measurements of tropospheric NO 2 in the presence of aerosols. Fine particles affect the OMI spectral measurements and the length of the average light path followed by the photons. However, they are not explicitly taken into account in the current OMI tropospheric NO 2 retrieval chain. Instead, the operational OMI O 2 -O 2 cloud retrieval algorithm is applied both to cloudy scenes and to cloud free scenes with aerosols present. This paper describes in detail the complex interplay between the spectral effects of aerosols, the OMI O 2 -O 2 cloud retrieval algorithm and the impact on the accuracy of the tropospheric NO 2 retrievals through the computed Air Mass Factor (AMF) over cloud-free scenes. Collocated OMI NO 2 and MODIS Aqua aerosol products are analysed over East China, in industrialized area. In addition, aerosol effects on the tropospheric NO 2 AMF and the retrieval of OMI cloud parameters are simulated. Both the observation-based and the simulation-based approach demonstrate that the retrieved cloud fraction linearly increases with increasing Aerosol Optical Thickness (AOT), but the magnitude of this increase depends on the aerosol properties and surface albedo. This increase is induced by the additional scattering effects of aerosols which enhance the scene brightness. The decreasing effective cloud pressure with increasing AOT represents primarily the absorbing effects of aerosols. The study cases show that the actual aerosol correction based on the implemented OMI cloud model results in biases between −20 and −40 % for the DOMINO tropospheric NO 2 product in cases of high aerosol pollution (AOT ≥ 0.6) and elevated particles. On the contrary, when aerosols are relatively close to the surface or mixed with NO 2 , aerosol correction based on the cloud model results in overestimation of the DOMINO tropospheric NO 2 product, between 10 and 20 %. These numbers are in line with comparison studies between ground-based and OMI tropospheric NO 2 measurements under conditions with high aerosol pollution and elevated particles. This highlights the need to implement an improved aerosol correction in the computation of tropospheric NO 2 AMFs.

Description: Sensitivity of thermal infrared sounders to the chemical and micro-physical properties of UTLS secondary sulphate aerosols Atmospheric Measurement Techniques Discussions, 8, 8439-8481, 2015 Author(s): P. Sellitto and B. Legras Monitoring upper tropospheric-lower stratospheric (UTLS) secondary sulphate aerosols and their chemical and micro-physical properties from satellite nadir observations is crucial to better understand their formation and evolution processes and then to estimate their impact to the UTLS chemistry, and on regional and global radiative balance. Here we present a study aimed at the evaluation of the sensitivity of thermal infrared (TIR) satellite nadir observations to the chemical composition and the size distribution of idealized UTLS sulphate aerosol layers. The extinction properties of sulphuric acid/water droplets, for different sulphuric acid mixing ratios and temperatures, are systematically analysed. The extinction coefficients are derived by means of a Mie code, using refractive indexes taken from the GEISA (Gestion et Étude des Informations Spectroscopiques Atmosphériques: Management and Study of Spectroscopic Information) spectroscopic database and log-normal size distributions with different effective radii and number concentrations. IASI (Infrared Atmospheric Sounding Interferometer) pseudo-observations are generated using forward radiative transfer calculations performed with the 4A (Automatized Atmospheric Absorption Atlas) radiative transfer model, to estimate the impact of the extinction of idealized aerosol layers, at typical UTLS conditions, on the brightness temperature spectra observed by this satellite instrument. We found a marked and typical spectral signature of these aerosol layers between 700 and 1200 cm −1 , due to the absorption bands of the sulphate and bi-sulphate ions and the undissociated sulphuric acid, with the main absorption peaks at 1170 and 905 cm −1 . The dependence of the aerosol spectral signature to the sulphuric acid mixing ratio, and effective number concentration and radius, as well as the role of interferring parameters like the ozone, sulphur dioxide, carbon dioxide and ash absorption, and temperature and water vapour profile uncertainties, are analyzed and critically discussed.

Description: Global cloud top height retrieval using SCIAMACHY limb spectra: model studies and first results Atmospheric Measurement Techniques Discussions, 8, 8295-8352, 2015 Author(s): K.-U. Eichmann, L. Lelli, C. von Savigny, H. Sembhi, and J. P. Burrows Cloud top heights (CTH) were retrieved for the period 1 January 2003 to 7 April 2012 using height-resolved limb spectra measured with the Scanning Imaging Absorption spectroMeter for Atmospheric CHartographY (SCIAMACHY) on board ENVISAT (ENVIronmental SATellite). In this study, we tested the sensitivity of the colour index method used in the retrieval code SCODA (SCIAMACHY Cloud Detection Algorithm) and the accuracy of the retrieved CTHs in comparison to other methods. Sensitivity studies using the radiative transfer model SCIATRAN showed that the method is capable of generally detecting cloud tops down to about 5 km and very thin cirrus clouds even up to the tropopause. Volcanic particles can also be detected that occasionally reach the lower stratosphere. Low clouds at 2–3 km can only be retrieved under very clean atmospheric conditions, as light scattering of aerosols interferes with the cloud retrieval. Upper tropospheric ice clouds are detectable for cloud optical depths down to about τ N = 0.005, which is in the subvisual range. The detection sensitivity decreases towards the surface. An optical thickness of roughly 0.1 was the lower detection limit for water cloud top heights at 5 km. This value is much lower than thresholds reported for the passive cloud detection in nadir viewing direction. Comparisons with SCIAMACHY nadir cloud top heights, calculated with the Semi-Analytical CloUd Retrieval Algorithm (SACURA), showed a good agreement in the global cloud field distribution. But only opaque clouds (τ N 〉 5) are detectable with the nadir passive retrieval technique in the UV-visible and infrared wavelength range. So due to the frequent occurrence of thin and sub-visual cirrus clouds in the tropics, large cloud top height deviations were detected between both viewing geometries. Also the land/sea contrast seen in nadir retrievals was not detected in limb mode. Co-located cloud top height measurements of the limb viewing Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on ENVISAT for the period from January 2008 to March 2012 were compared, showing good agreement to within 1 km, which is smaller than the vertical field of view of both instruments. Lower stratospheric aerosols from volcanic eruptions occasionally interfered with the cloud retrieval and inhibited detection of tropospheric clouds. Examples of the impact of these events are shown for the volcanoes Kasatochi in August 2008, Sarychev Peak in June 2009, and Nabro in June 2010. Long-lasting aerosol layers were detected after these events in the Northern Hemisphere down to the tropics. Particle top heights up to about 22 km were retrieved in 2009, when the enhanced lower stratospheric aerosol layer persisted for about 7 months. Up to about 82 % of the Northern hemispheric lower stratosphere between 30° and 70° was covered by scattering particles in August 2009 and nearly half in October 2008.

Description: Operation of the Airmodus A11 nano Condensation Nucleus Counter at various inlet pressures, various operation temperatures and design of a new inlet system Atmospheric Measurement Techniques Discussions, 8, 8483-8508, 2015 Author(s): J. Kangasluoma, A. Franchin, J. Duplissy, L. Ahonen, F. Korhonen, M. Attoui, J. Mikkilä, K. Lehtipalo, J. Vanhanen, M. Kulmala, and T. Petäjä Measuring sub-3 nm particles outside of controlled laboratory conditions is a challenging task, as many of the instruments are operated at their limits and are subjected to changing ambient conditions. In this study, we advance the current understanding on the operation of Airmodus A11 nano Condensation Nucleus Counter (nCNC), which consists of a A10 Particle Size Magnifier (PSM) and A20 condensation particle counter (CPC). We explore the effect of the inlet line pressure on the measured particle concentration. We identify two different regions inside the instrument where supersaturation of working fluid can take place. We show the possibility of varying the cut-off of the instrument from 1 to 6 nm, a wider size range than the one usually covered by the PSM. We also present a new inlet system, which allows automated measurements of the background, minimizes the diffusion losses in the sampling line and is equipped with an electrostatic filter to remove ions. Finally, our view of the guidelines for optimal use of the Airmodus nCNC are provided.

Description: Looking beyond stratification: a model-based analysis of the biological drivers of oxygen depletion in the North Sea Biogeosciences Discussions, 12, 12543-12610, 2015 Author(s): F. Große, N. Greenwood, M. Kreus, H. J. Lenhart, D. Machoczek, J. Pätsch, L. A. Salt, and H. Thomas The problem of low oxygen conditions, often referred to as hypoxia, occurs regularly in the North Sea, a temperate European shelf sea. Stratification represents a major process regulating the seasonal dynamics of bottom oxygen. However, lowest oxygen conditions in the North Sea do not occur in the regions of strongest stratification. This suggests that stratification is an important prerequisite for hypoxia, but that the complex interaction between hydrodynamics and the biological processes drives its development. In this study we use the ecosystem model HAMSOM-ECOHAM5 to provide a general characteristic of the different North Sea oxygen regimes, and to quantify the impact of the different physical and biological factors driving the oxygen dynamics below the thermocline and in the bottom layer. We show that the North Sea can be subdivided into three different regimes in terms of oxygen dynamics: (1) a highly productive, non-stratified coastal regime, (2) a productive, seasonally stratified regime with a small sub-thermocline volume, and (3) a productive, seasonally stratified regime with a large sub-thermocline volume, with regime 2 being highly susceptible to hypoxic conditions. Our analysis of the different processes driving the oxygen development reveals that inter-annual variations in the oxygen conditions are caused by variations in primary production, while spatial differences can be attributed to differences in stratification and water depth. In addition, we show that benthic bacteria represent the main oxygen consumers in the bottom layer, consistently accounting for more than 50 % of the overall consumption. By providing these valuable insights, we show that ecosystem models can be a useful tool for the interpretation of observations and the estimation of the impact of anthropogenic drivers on the North Sea oxygen conditions.

Description: Impact of the oceanic geothermal heat flux on a glacial ocean state Climate of the Past Discussions, 11, 3597-3624, 2015 Author(s): M. Ballarotta, F. Roquet, S. Falahat, Q. Zhang, and G. Madec The oceanic geothermal heating (OGH) has a significant impact on the present-day ocean state, but its role during glacial periods, when the ocean circulation and stratification were different from those of today, remains poorly known. In the present study, we analyzed the response of the glacial ocean to OGH, by comparing ocean simulations of the Last Glacial Maximum (LGM, ∼ 21 ka ago) including or not geothermal heating. We found that applying the OGH warmed the Antarctic Bottom Waters (AABW) by ∼ 0.4 °C and increased the abyssal circulation by 15 to 30 % north of 30° S in the deep Pacific and Atlantic basins. The geothermally heated deep waters were then advected toward the Southern Ocean where they upwelled to the surface due to the Ekman transport. The extra heat transport towards Antarctica acted to reduce the amount of sea ice contributing to the freshening of the whole AABW overturning cell. The global amount of salt being conserved, this bottom freshening induced a salinification of the North Atlantic and North Pacific surface and intermediate waters, contributing to the deepening of the North Atlantic Deep Water. This indirect mechanism is responsible for the largest observed warming, found in the North Atlantic deep western boundary current between 2000 and 3000 m (up to 2 °C). The characteristic time scale of the ocean response to the OGH corresponds to an advective time scale (associated with the overturning of the AABW cell) rather than a diffusive time scale. The OGH might facilitate the transition from a glacial to an inter-glacial state but its effect on the deep stratification seems insufficient to drive alone an abrupt climate change.

Description: Woodland Survey of Great Britain 1971–2001 Earth System Science Data, 7, 203-214, 2015 Author(s): C. M. Wood, S. M. Smart, and R. G. H. Bunce The Woodland Survey of Great Britain is a unique data set, consisting of a detailed range of ecological measurements at a national scale, covering a time span of 30 years. A set of 103 woods spread across Britain were first surveyed in 1971, which were again surveyed in 2000–2003 (for convenience referred to subsequently as the "2001 survey"). Standardised methods of describing the trees, shrubs, ground flora, soils and general habitats present were used for both sets of surveys. The sample of 1648 plots spread through 103 woodland sites located across Britain makes it probably the most extensive quantitative ecological woodland survey undertaken in Britain; it is also notable for the range of sites that have been revisited after such a long interval. The data set provides a unique opportunity to explore the effects of a range of potential drivers of woodland change that operated between 1971 and 2001. The data set is available in four discrete parts, which have been assigned the following DOIs: doi:10.5285/4d93f9ac-68e3-49cf-8a41-4d02a7ead81a (Kirby et al., 2013b), doi:10.5285/d6409d40-58fe-4fa7-b7c8-71a105b965b4 (Kirby et al., 2013d), doi:10.5285/fb1e474d-456b-42a9-9a10-a02c35af10d2 (Kirby et al., 2013c), doi:10.5285/2d023ce9-6dbe-4b4f-a0cd-34768e1455ae (Kirby et al., 2013a).

Description: Estimating greenhouse gas emissions from travel – a GIS-based study Geographica Helvetica, 70, 185-192, 2015 Author(s): S. Kuonen Conferences, meetings and congresses are an important part of today's economic and scientific world. But the environmental impact, especially from greenhouse gas emissions associated with travel, can be extensive. Anthropogenic greenhouse gas (GHG) emissions account for the warming of the atmosphere and oceans. This study draws on the need to quantify and reduce greenhouse gas emissions associated with travel activities and aims to give suggestions for organizers and participants on possible ways to reduce greenhouse gas emissions, demonstrated on the example of the European Geography Association (EGEA) Annual Congress 2013 in Wasilkow, Poland. The lack of a comprehensive methodology for the estimation of greenhouse gas emissions from travel led to an outline of a methodology that uses geographic information systems (GIS) to calculate travel distances. The calculation of travel distances in GIS is adapted from actual transportation infrastructure, derived from the open-source platform OpenStreetMap. The methodology also aims to assess the possibilities to reduce GHG emissions by choosing different means of transportation and a more central conference location. The results of the participants of the EGEA congress, who shared their travel data for this study, show that the total travel distance adds up to 238 000 km, with average travel distance of 2429 km per participant. The travel activities of the participants in the study result in total GHG emissions of 39 300 kg CO 2 -eq including both outward and return trip. On average a participant caused GHG emissions of 401 kg CO 2 -eq. In addition, the analysis of the travel data showed differences in travel behaviour depending on the distance between conference site and point of origin. The findings on travel behaviour have then been used to give an estimation of total greenhouse gas emissions from travel for all participants of the conference, which result in a total amount of 79 711 kg CO 2 -eq. The potential for reducing greenhouse gas emissions by substituting short flights with train rides and car rides with bus and train rides is limited. Only 6 % of greenhouse gas emissions could be saved by applying these measures. Further considerable savings could only be made by substituting longer flights (32.6 %) or choosing a more central conference location (26.3 %).

Description: Singular vector based targeted observations of chemical constituents: description and first application of the EURAD-IM-SVA Geoscientific Model Development Discussions, 8, 6267-6307, 2015 Author(s): N. Goris and H. Elbern Measurements of the large dimensional chemical state of the atmosphere provide only sparse snapshots of the state of the system due to their typically insufficient temporal and spatial density. In order to optimize the measurement configurations despite those limitations, the present work describes the identification of sensitive states of the chemical system as optimal target areas for adaptive observations. For this purpose, the technique of singular vector analysis (SVA), which has been proved effective for targeted observations in numerical weather predication, is implemented into the chemical transport model EURAD-IM (EURopean Air pollution and Dispersion – Inverse Model) yielding the EURAD-IM-SVA. Besides initial values, emissions are investigated as critical simulation controlling targeting variables. For both variants, singular vectors are applied to determine the optimal placement for observations and moreover to quantify which chemical compounds have to be observed with preference. Based on measurements of the airship based ZEPTER-2 campaign, the EURAD-IM-SVA has been evaluated by conducting a comprehensive set of model runs involving different initial states and simulation lengths. Since the considered cases are restricted in terms of considered chemical compounds and selected areas, they allow for a retracing of the results and a confirmation of their correctness. Our analysis shows that the optimal placement for observations of chemical species is not entirely determined by mere transport and mixing processes. Rather, a combination of initial chemical concentrations, chemical conversions, and meteorological processes determine the influence of chemical compounds and regions. We furthermore demonstrate that the optimal placement of observations of emission strengths is highly dependent on the location of emission sources and that the benefit of including emissions as target variables outperforms the value of initial value optimisation with growing simulation length. The obtained results confirm the benefit of considering both initial values and emission strengths as target variables and of applying the EURAD-IM-SVA for measurement decision guidance with respect to chemical compounds.

Description: A global scale mechanistic model of the photosynthetic capacity Geoscientific Model Development Discussions, 8, 6217-6266, 2015 Author(s): A. A. Ali, C. Xu, A. Rogers, R. A. Fisher, S. D. Wullschleger, N. G. McDowell, E. C. Massoud, J. A. Vrugt, J. D. Muss, J. B. Fisher, P. B. Reich, and C. J. Wilson Although plant photosynthetic capacity as determined by the maximum carboxylation rate (i.e., V c, max25 ) and the maximum electron transport rate (i.e., J max25 ) at a reference temperature (generally 25 °C) is known to vary substantially in space and time in response to environmental conditions, it is typically parameterized in Earth system models (ESMs) with tabulated values associated to plant functional types. In this study, we developed a mechanistic model of leaf utilization of nitrogen for assimilation (LUNA V1.0) to predict the photosynthetic capacity at the global scale under different environmental conditions, based on the optimization of nitrogen allocated among light capture, electron transport, carboxylation, and respiration. The LUNA model was able to reasonably well capture the observed patterns of photosynthetic capacity in view that it explained approximately 55 % of the variation in observed V c, max25 and 65 % of the variation in observed J max25 across the globe. Our model simulations under current and future climate conditions indicated that V c, max25 could be most affected in high-latitude regions under a warming climate and that ESMs using a fixed V c, max25 or J max25 by plant functional types were likely to substantially overestimate future global photosynthesis.

Description: Uncertainties in calculating precipitation climatology in East Asia Hydrology and Earth System Sciences Discussions, 12, 7765-7783, 2015 Author(s): J. Kim and S. K. Park This study examines the uncertainty in calculating the fundamental climatological characteristics of precipitation in the East Asia region from multiple fine-resolution gridded analysis datasets based on in-situ rain gauge observations. Five observation-based gridded precipitation datasets are used to derive the long-term means, standard deviations in lieu of interannual variability and linear trends over the 28-year period from 1980 to 2007. Both the annual and summer (June–July–August) mean precipitation is examined. The agreement amongst these precipitation datasets are examined using multiple metrics including the signal-to-noise ratio (SNR) defined as the ratio between long-term means and the corresponding standard deviations, and Taylor diagrams which allows examinations of the pattern correlation, the standard deviation, and the centered root mean square error. It is found that the five gauge-based precipitation analysis datasets agree well in the long-term mean and interannual variability in most of the East Asia region including eastern China, Manchuria, South Korea, and Japan, which are densely populated and have fairly high density observation networks. The regions of large inter-dataset variations include Tibetan Plateau, Mongolia, northern Indo-China, and North Korea. The regions of large uncertainties are typically lightly populated and are characterized by severe terrain and/or extreme high elevations. Unlike the long-term mean and interannual variability, agreements between datasets in the linear trend is weak, both for the annual and summer mean values. In most of the East Asia region, the SNR for the linear trend is below 0.5, i.e., the inter-dataset variability exceeds the multi-data ensemble mean. The uncertainty in the spatial distribution of long-term means among these datasets occurs both in the spatial pattern and variability, but the uncertainty for the interannual variability and time trend is much larger in the variability than in the pattern correlation. Thus, care must be taken in using long-term trends calculated from gridded precipitation analysis data for climate studies over the East Asia region.

Description: Qualitative soil moisture assessment in semi-arid Africa – the role of experience and training on inter-rater reliability Hydrology and Earth System Sciences, 19, 3505-3516, 2015 Author(s): M. Rinderer, H. C. Komakech, D. Müller, G. L. B. Wiesenberg, and J. Seibert Soil and water management is particularly relevant in semi-arid regions to enhance agricultural productivity. During periods of water scarcity, soil moisture differences are important indicators of the soil water deficit and are traditionally used for allocating water resources among farmers of a village community. Here we present a simple, inexpensive soil wetness classification scheme based on qualitative indicators which one can see or touch on the soil surface. It incorporates the local farmers' knowledge on the best soil moisture conditions for seeding and brick making in the semi-arid environment of the study site near Arusha, Tanzania. The scheme was tested twice in 2014 with farmers, students and experts (April: 40 persons, June: 25 persons) for inter-rater reliability, bias of individuals and functional relation between qualitative and quantitative soil moisture values. During the test in April farmers assigned the same wetness class in 46 % of all cases, while students and experts agreed on about 60 % of all cases. Students who had been trained in how to apply the method gained higher inter-rater reliability than their colleagues with only a basic introduction. When repeating the test in June, participants were given improved instructions, organized in small subgroups, which resulted in a higher inter-rater reliability among farmers. In 66 % of all classifications, farmers assigned the same wetness class and the spread of class assignments was smaller. This study demonstrates that a wetness classification scheme based on qualitative indicators is a robust tool and can be applied successfully regardless of experience in crop growing and education level when an in-depth introduction and training is provided. The use of a simple and clear layout of the assessment form is important for reliable wetness class assignments.

Description: Nonlinear effects of locally heterogeneous hydraulic conductivity fields on regional stream–aquifer exchanges Hydrology and Earth System Sciences Discussions, 12, 7727-7764, 2015 Author(s): J. Zhu, C. L. Winter, and Z. Wang Computational experiments are performed to evaluate the effects of locally heterogeneous conductivity fields on regional exchanges of water between stream and aquifer systems in the Middle Heihe River Basin (MHRB) of northwestern China. The effects are found to be nonlinear in the sense that simulated discharges from aquifers to streams are systematically lower than discharges produced by a base model parameterized with relatively coarse effective conductivity. A similar, but weaker, effect is observed for stream leakage. The study is organized around three hypotheses: (H1) small-scale spatial variations of conductivity significantly affect regional exchanges of water between streams and aquifers in river basins, (H2) aggregating small-scale heterogeneities into regional effective parameters systematically biases estimates of stream–aquifer exchanges, and (H3) the biases result from slow-paths in groundwater flow that emerge due to small-scale heterogeneities. The hypotheses are evaluated by comparing stream–aquifer fluxes produced by the base model to fluxes simulated using realizations of the MHRB characterized by local (grid-scale) heterogeneity. Levels of local heterogeneity are manipulated as control variables by adjusting coefficients of variation. All models are implemented using the MODFLOW simulation environment, and the PEST tool is used to calibrate effective conductivities defined over 16 zones within the MHRB. The effective parameters are also used as expected values to develop log-normally distributed conductivity ( K ) fields on local grid scales. Stream-aquifer exchanges are simulated with K fields at both scales and then compared. Results show that the effects of small-scale heterogeneities significantly influence exchanges with simulations based on local-scale heterogeneities always producing discharges that are less than those produced by the base model. Although aquifer heterogeneities are uncorrelated at local scales, they appear to induce coherent slow-paths in groundwater fluxes that in turn reduce aquifer–stream exchanges. Since surface water–groundwater exchanges are critical hydrologic processes in basin-scale water budgets, these results also have implications for water resources management.

Description: Near–surface air temperature and snow skin temperature comparison from CREST-SAFE station data with MODIS land surface temperature data Hydrology and Earth System Sciences Discussions, 12, 7665-7687, 2015 Author(s): C. L. Pérez Díaz, T. Lakhankar, P. Romanov, J. Muñoz, R. Khanbilvardi, and Y. Yu Land Surface Temperature (LST) is a key variable (commonly studied to understand the hydrological cycle) that helps drive the energy balance and water exchange between the Earth's surface and its atmosphere. One observable constituent of much importance in the land surface water balance model is snow. Snow cover plays a critical role in the regional to global scale hydrological cycle because rain-on-snow with warm air temperatures accelerates rapid snow-melt, which is responsible for the majority of the spring floods. Accurate information on near-surface air temperature ( T -air) and snow skin temperature ( T -skin) helps us comprehend the energy and water balances in the Earth's hydrological cycle. T -skin is critical in estimating latent and sensible heat fluxes over snow covered areas because incoming and outgoing radiation fluxes from the snow mass and the air temperature above make it different from the average snowpack temperature. This study investigates the correlation between MODerate resolution Imaging Spectroradiometer (MODIS) LST data and observed T -air and T -skin data from NOAA-CREST-Snow Analysis and Field Experiment (CREST-SAFE) for the winters of 2013 and 2014. LST satellite validation is imperative because high-latitude regions are significantly affected by climate warming and there is a need to aid existing meteorological station networks with the spatially continuous measurements provided by satellites. Results indicate that near-surface air temperature correlates better than snow skin temperature with MODIS LST data. Additional findings show that there is a negative trend demonstrating that the air minus snow skin temperature difference is inversely proportional to cloud cover. To a lesser extent, it will be examined whether the surface properties at the site are representative for the LST properties within the instrument field of view.

Description: Does drought alter hydrological functions in forest soils? An infiltration experiment Hydrology and Earth System Sciences Discussions, 12, 7689-7725, 2015 Author(s): K. F. Gimbel, H. Puhlmann, and M. Weiler The water cycle is expected to change in future and severely affect precipitation patterns across central Europe and in other parts of the world, leading to more frequent and severe droughts. Usually, it is assumed that system properties, like soil properties, remain stable and will not be affected by drought events. To study if this assumption is appropriate, we address the effects of drought on the infiltration behavior of forest soils using dye tracer experiments on six sites in three regions across Germany, which were forced into drought conditions. The sites cover clayey, loamy and sandy textured soils. In each region, we compared a deciduous and a coniferous forest stand to address differences between the main tree species. The results of the dye tracer experiments show clear evidence for changes in infiltration behavior at the sites. The infiltration changed at the clayey plots from regular and homogeneous flow to fast preferential flow. Similar behavior was observed at the loamy plots, where large areas in the upper layers remained dry, displaying signs of strong water repellency. This was confirmed by WDPT tests, which revealed, in all except one plot, moderate to severe water repellency. Water repellency was also accountable for the change of regular infiltration to fingered flow in the sandy soils. The results of this study suggest that the "drought-history" or generally the climatic conditions in the past of a soil are more important than the actual antecedent soil moisture status regarding hydrophobicity and infiltration behavior; and also, that drought effects on infiltration need to be considered in hydrological models to obtain realistic predictions concerning water quality and quantity in runoff and groundwater recharge.

Description: Vertically aligned nanocomposite (VAN) (La 0.7 Sr 0.3 MnO 3 ) 1−x :(CeO 2 ) x (LSMO:CeO 2 ) thin films have been grown on SrTiO 3 (001) substrates by pulsed laser deposition. Tunable magnetoresistance properties as well as microstructures are demonstrated in these VAN films by modulating the film composition (x = 0, 0.3, 0.4, 0.45, 0.5, and 0.55). The sample of x = 0.3 shows a large low-field magnetoresistance (LFMR) in a high temperature range, i.e., over 10% at the range of 280 K to 320 K under 1 T and with a peak value of ∼13.5% at 310 K. In addition, a vast enhancement of LFMR in a low temperature range of 20–150 K with peak of ≈34.3% at 45 K for 1 T could be achieved with x = 0.5. The enhanced LFMR properties can be attributed to both the phase boundary induced spin fluctuation and the magnetic tunneling effect through vertical ferromagnetic/insulator/ferromagnetic structures. The observed enhanced LFMR performance, especially at high temperatures, as well as its simple growth method, offers a great potential for LSMO:CeO 2 nanocomposites to be used in spintronic devices in a large temperature range.

Description: We present a new generalized scaling relationship accounting for relaxation processes of both the real and the imaginary parts of the complex dielectric permittivity data in a wide temperature range of dielectric media. It has been successfully used for experimental data related to various dynamics in liquid crystalline phases of: 4-bromobenzylidene-4′-pentyloxyanilin, 4-bromobenzylidene-4′-hexyloxyaniline, 4′-butyl-4-(2-methylbutoxy) azoxybenzene, and 4-ethyl-4′-octylazoxybenzene. Moreover, the scaling was checked for the theoretical data of Dissado-Hill cluster model. A comparison with earlier scaling, proposed by Nagel and Dendzik, is given.

Description: Focusing of surface phonon-polaritons propagating toward the tip of a cone and the edge of a wedge is theoretically analyzed and compared. Based on Maxwell's equations, explicit expressions for the dispersion relations in each structure are determined and solved numerically for a propagation parameter driving the surface phonon-polariton energy density. For conical and wedge structures of SiO 2 , it is found that: (1) the cone (wedge) supports the polariton focusing only for aperture angles in the interval 18 ° – 68 ° ( 21 ° – 51 ° ), and within the range of excitation frequencies from 32.1 THz (31.5 THz) to 33.9 THz (33.9 THz). In this frequency interval, the real part of the SiO 2 permittivity is negative and the presence of polaritons is significant. (2) The polariton focusing efficiency of both the cone and wedge reaches its maximum values at the critical frequency f cr = 33.6  THz and at different aperture angles of about α opt = 45 ° and α opt = 30 ° , respectively. (3) When the polaritons travel from 100 nm to 5 nm toward the tip of the cone with this optimum angle, their Poynting vector increases by a factor of 12, which is about four times larger than the corresponding one provided by the wedge and indicates that the cone is more efficient than the wedge for the focusing of surface phonon-polaritons.

Description: Surface plasmons can squeeze light into a deep-subwavelength space and generate abundant hot electrons in the nearby metallic regions, enabling a new paradigm of photoconversion by the way of hot electron collection. Unlike the visible spectral range concerned in previous literatures, we focus on the communication band and design the infrared hot-electron photodetectors with plasmonic metal-insulator-metal configuration by using full-wave finite-element method. Titanium dioxide-silver Schottky interface is employed to boost the low-energy infrared photodetection. The photodetection sensitivity is strongly improved by enhancing the plasmonic excitation from a rationally engineered metallic grating, which enables a strong unidirectional photocurrent. With a five-step electrical simulation, the optimized device exhibits an unbiased responsivity of ∼0.1 mA/W and an ultra-narrow response band (FWHM = 4.66 meV), which promises to be a candidate as the compact photodetector operating in communication band.

Description: A two-step method that combines homogeneous electron beam (EB) irradiation and thermal annealing has been developed to enhance the thermoelectric properties of nanocrystalline bismuth selenium telluride thin films. The thin films, prepared using a flash evaporation method, were treated with EB irradiation in a N 2 atmosphere at room temperature and an acceleration voltage of 0.17 MeV. Thermal annealing was performed under Ar/H 2 (5%) at 300 °C for 60 min. X-ray diffraction was used to determine that compositional phase separation between bismuth telluride and bismuth selenium telluride developed in the thin films exposed to higher EB doses and thermal annealing. We propose that the phase separation was induced by fluctuations in the distribution of selenium atoms after EB irradiation, followed by the migration of selenium atoms to more stable sites during thermal annealing. As a result, thin film crystallinity improved and mobility was significantly enhanced. This indicates that the phase separation resulting from the two-step method enhanced, rather than disturbed, the electron transport. Both the electrical conductivity and the Seebeck coefficient were improved following the two-step method. Consequently, the power factor of thin films that underwent the two-step method was enhanced to 20 times (from 0.96 to 21.0  μ W/(cm K 2 ) that of the thin films treated with EB irradiation alone.

Description: In this study, we developed a new method for in-situ pressure determination in multi-anvil, high-pressure apparatus using an acoustic travel time approach within the framework of acoustoelasticity. The ultrasonic travel times of polycrystalline Al 2 O 3 were calibrated against NaCl pressure scale up to 15 GPa and 900 °C in a Kawai-type double-stage multi-anvil apparatus in conjunction with synchrotron X-radiation, thereby providing a convenient and reliable gauge for pressure determination at ambient and high temperatures. The pressures derived from this new travel time method are in excellent agreement with those from the fixed-point methods. Application of this new pressure gauge in an offline experiment revealed a remarkable agreement of the densities of coesite with those from the previous single crystal compression studies under hydrostatic conditions, thus providing strong validation for the current travel time pressure scale. The travel time approach not only can be used for continuous in-situ pressure determination at room temperature, high temperatures, during compression and decompression, but also bears a unique capability that none of the previous scales can deliver, i.e., simultaneous pressure and temperature determination with a high accuracy (±0.16 GPa in pressure and ±17 °C in temperature). Therefore, the new in-situ Al 2 O 3 pressure gauge is expected to enable new and expanded opportunities for offline laboratory studies of solid and liquid materials under high pressure and high temperature in multi-anvil apparatus.

Description: We report a novel method of determining the average Néel relaxation time and its temperature dependence by calculating derivatives of the measured time dependence of temperature for a frozen ferrofluid exposed to an alternating magnetic field. The ferrofluid, composed of dextran-coated Fe 3 O 4 nanoparticles (diameter 13.7 nm ± 4.7 nm), was synthesized via wet chemical precipitation and characterized by x-ray diffraction and transmission electron microscopy. An alternating magnetic field of constant amplitude ( H 0 = 20 kA/m) driven at frequencies of 171 kHz, 232 kHz, and 343 kHz was used to determine the temperature dependent magnetic energy absorption rate in the temperature range from 160 K to 210 K. We found that the specific absorption rate of the ferrofluid decreased monotonically with temperature over this range at the given frequencies. From these measured data, we determined the temperature dependence of the Néel relaxation time and estimate a room-temperature magnetocrystalline anisotropy constant of 40 kJ/m 3 , in agreement with previously published results.

Description: We propose a concurrent multiscale molecular dynamics for molecular systems in order to apply macroscale mechanical boundary conditions such as traction and average displacement for solid state materials, which is difficult to do in traditional molecular dynamics where boundary conditions are applied in terms of forces and displacements on selected particles. The multiscale model is systematically constructed in terms of multiscale structures of kinematics, force field, and dynamical equations. The idea is to extend the Anderson-Parrinello-Rahman molecular dynamics to the cases that have arbitrary finite domain and boundary, thus the model is capable of solving inhomogeneous, non-equilibrium problems. The macroscale stress loading on a representative volume element with periodic boundary condition is generalized to all kinds of macroscale mechanical boundary conditions. Unlike most multiscale techniques, our theory is aimed at understanding fundamental physics rather than achieving computing efficiency. Examples of problems with prescribed average displacements and surface tractions are presented to demonstrate the validity of the proposed multiscale molecular dynamics.

Description: We study the effect of chain rigidity on the behavior of semiflexible polymers in the vicinity of flat walls in a slit, and of surfactants at the liquid-liquid interface between immiscible liquids. Using molecular dynamics simulations, it is demonstrated that the impact of bending angle forces is particularly strong within the depletion layer at the phase boundary whereas at distance R e away from the interface, where R e is the mean distance between the ends of a semiflexible chain, the contribution of these non-local triplet interactions to pressure tensor virtually disappears. The present study also demonstrates that growing stiffness of the macromolecules leads to an increase in surface tension and total pressure.

Description: Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.

Description: We study the continuity of an abstract generalization of the maximum-entropy inference—a maximizer. It is defined as a right-inverse of a linear map restricted to a convex body which uniquely maximizes on each fiber of the linear map a continuous function on the convex body. Using convex geometry we prove, amongst others, the existence of discontinuities of the maximizer at limits of extremal points not being extremal points themselves and apply the result to quantum correlations. Further, we use numerical range methods in the case of quantum inference which refers to two observables. One result is a complete characterization of points of discontinuity for 3 × 3 matrices.

Description: State determination of catalytic converters based on an ultra-wideband communication system Journal of Sensors and Sensor Systems, 4, 255-262, 2015 Author(s): I. Motroniuk, R. Stöber, and G. Fischerauer A novel microwave-based approach for monitoring the state of aftertreatment systems such as diesel particulate filters (DPFs), three-way catalytic converters (TWCs), and selective catalytic reduction (SCR) catalysts is proposed. The volume inside the metallic housing of the DPF, TWC, or SCR is considered as a wireless communication channel between two terminals of a communication system. It is shown that, depending on the transmission channel characteristics, the properties of the catalyst, such as the catalyst state, can be inferred. This is done by means of an ultra-wideband (UWB) measurement and the subsequent evaluation and processing of the waveform in the time and frequency domains.

Description: A quantum two-path interferometer allows for direct measurement of the transmission phase shift of an electron, providing useful information on coherent scattering problems. In mesoscopic systems, however, the two-path interference is easily smeared by contributions from other paths, and this makes it difficult to observe the true transmission phase shift. To eliminate this problem, multi-terminal Aharonov-Bohm (AB) interferometers have been used to derive the phase shift by assuming that the relative phase shift of the electrons between the two paths is simply obtained when a smooth shift of the AB oscillations is observed. Nevertheless, the phase shifts using such a criterion have sometimes been inconsistent with theory. On the other hand, we have used an AB ring contacted to tunnel-coupled wires and acquired the phase shift consistent with theory when the two output currents through the coupled wires oscillate with well-defined anti-phase. Here, we investigate thoroughly these two criteria used to ensure a reliable phase measurement, the anti-phase relation of the two output currents, and the smooth phase shift in the AB oscillation. We confirm that the well-defined anti-phase relation ensures a correct phase measurement with a quantum two-path interference. In contrast, we find that even in a situation where the anti-phase relation is less well-defined, the smooth phase shift in the AB oscillation can still occur but does not give the correct transmission phase due to contributions from multiple paths. This indicates that the phase relation of the two output currents in our interferometer gives a good criterion for the measurement of the true transmission phase, while the smooth phase shift in the AB oscillation itself does not.

Description: A comparison of chemical mechanisms using tagged ozone production potential (TOPP) analysis Atmospheric Chemistry and Physics, 15, 8795-8808, 2015 Author(s): J. Coates and T. M. Butler Ground-level ozone is a secondary pollutant produced photochemically from reactions of NO x with peroxy radicals produced during volatile organic compound (VOC) degradation. Chemical transport models use simplified representations of this complex gas-phase chemistry to predict O 3 levels and inform emission control strategies. Accurate representation of O 3 production chemistry is vital for effective prediction. In this study, VOC degradation chemistry in simplified mechanisms is compared to that in the near-explicit Master Chemical Mechanism (MCM) using a box model and by "tagging" all organic degradation products over multi-day runs, thus calculating the tagged ozone production potential (TOPP) for a selection of VOCs representative of urban air masses. Simplified mechanisms that aggregate VOC degradation products instead of aggregating emitted VOCs produce comparable amounts of O 3 from VOC degradation to the MCM. First-day TOPP values are similar across mechanisms for most VOCs, with larger discrepancies arising over the course of the model run. Aromatic and unsaturated aliphatic VOCs have the largest inter-mechanism differences on the first day, while alkanes show largest differences on the second day. Simplified mechanisms break VOCs down into smaller-sized degradation products on the first day faster than the MCM, impacting the total amount of O 3 produced on subsequent days due to secondary chemistry.

Description: Size distribution and optical properties of mineral dust aerosols transported in the western Mediterranean Atmospheric Chemistry and Physics Discussions, 15, 21607-21669, 2015 Author(s): C. Denjean, F. Cassola, A. Mazzino, S. Triquet, S. Chevaillier, N. Grand, T. Bourrianne, G. Momboisse, K. Sellegri, A. Schwarzenbock, E. Freney, M. Mallet, and P. Formenti This study presents in situ aircraft measurements of Saharan mineral dust transported over the western Mediterranean basin in June–July 2013 during the ChArMEx/ADRIMED (the Chemistry-Aerosol Mediterranean Experiment/Aerosol Direct Radiative Impact on the regional climate in the MEDiterranean region) airborne campaign. Dust events differing in terms of source region (Algeria, Tunisia and Morocco), time of tranport (1–5 days) and height of transport were sampled. Mineral dust were transported above the marine boundary layer, which conversely was dominated by pollution and marine aerosols. The dust vertical structure was extremely variable and characterized by either a single layer or a more complex and stratified structure with layers originating from different source regions. Mixing of mineral dust with pollution particles was observed depending on the height of transport of the dust layers. Dust layers carried higher concentration of pollution particles at intermediate altitude (1–3 km) than at elevated altitude (〉 3 km), resulting in scattering Angstrom exponent up to 2.2 within the intermediate altitude. However, the optical properties of the dust plumes remained practically unchanged with respect to values previously measured over source regions, regardless of the altitude. Moderate light absorption of the dust plumes was observed with values of aerosol single scattering albedo at 530 nm ranging from 0.90 to 1.00 ± 0.04. Concurrent calculations from the aerosol chemical composition revealed a negligible contribution of pollution particles to the absorption properties of the dust plumes that was due to a low contribution of refractory black carbon in regards to the fraction of dust and sulfate particles. This suggests that, even in the presence of moderate pollution, likely a persistent feature in the Mediterranean, the optical properties of the dust plumes could be assimilated to those of native dust in radiative transfer simulations, modeling studies and satellite retrievals over the Mediterranean. Measurements also showed that the coarse mode of mineral dust was conserved even after 5 days of transport in the Mediterranean, which contrasts with the gravitational depletion of large particles observed during the transport of dust plumes over the Atlantic. Simulations with the WRF mesoscale meteorological model highlighted a strong vertical turbulence within the dust layers that could prevent deposition of large particles during their atmospheric transport. This has important implications for the dust radiative effects due to surface dimming, atmospheric heating and cloud formation. The results presented here add to the observational dataset necessary for evaluating the role of mineral dust on the regional climate and rainfall patterns in the western Mediterranean basin.

Description: Identification of particulate organosulfates in three megacities at the middle and lower reaches of the Yangtze River Atmospheric Chemistry and Physics Discussions, 15, 21415-21448, 2015 Author(s): X. K. Wang, S. Rossignol, Y. Ma, L. Yao, M. Y. Wang, J. M. Chen, C. George, and L. Wang PM 2.5 filter samples have been collected in three megacities i.e., Wuhan (WH), Nanjing (NJ), and Shanghai (SH) at the middle and lower reaches of the Yangtze River, respectively. Analysis of those samples using an ultra-high performance liquid chromatography (UHPLC) coupled to an orbitrap mass spectrometer (MS) allowed detection of about two hundred particulate organosulfates (OSs), including dozens of nitrooxy-organosulfates, at each location. While aliphatic OSs represented more than 78 % of the detected OSs at the three locations, aromatic OSs were much less abundant. OSs with two to four isomers accounted for about 50 % of the total OSs on average in these megacities, and the percentage of OSs with six and more isomers in WH was more significant than those in SH and NJ. The average molecular weight, and the degrees of oxidation and saturation of OSs in the WH summer samples were greater than those in WH winter samples. In SH, the average molecular weight and the degree of oxidation of OSs in summer samples were greater than those in winter samples, but the degree of saturation was similar between the two seasons. In summer, the average molecular weight, and the degrees of oxidation and unsaturation of OSs were smallest in WH among the three cities. Between NJ and SH, the average molecular weight and the degree of saturation of OSs were close and the degree of oxidation of OSs in NJ was smaller. Kendrick mass defect diagrams and Van Krevelen diagrams indicated that the characteristics of identified OSs between in NJ and in SH shared better similarity. In addition, the identity and abundance of OSs in SH showed clear seasonal and diurnal variations. OSs in summer were more abundant than they were in winter due to stronger photochemical reactions in summer. The relative abundance of OSs at night was greater than that in the daytime and more nitrooxy-OSs existed at night, probably because of active NO 3 radical chemistry at night. In SH summer samples, OSs with 5 and 10 carbons (C 5 and C 10 ) were the most abundant, indicating the importance of isoprene and monoterpenes as precursors of OSs, whereas the relative abundances of OSs with 8, 9, and more than 14 carbons (C 8 , C 9 , and C 14+ ) were also high in SH winter samples, urging the need to further understand the precursors of OSs.

Description: Trace metal characterization of aerosol particles and cloud water during HCCT 2010 Atmospheric Chemistry and Physics, 15, 8751-8765, 2015 Author(s): K. W. Fomba, D. van Pinxteren, K. Müller, Y. Iinuma, T. Lee, J. L. Collett Jr., and H. Herrmann Trace metal characterization of bulk and size-resolved aerosol and cloud water samples were performed during the Hill Cap Cloud Thuringia (HCCT) campaign. Cloud water was collected at the top of Mt. Schmücke while aerosol samples were collected at two stations upwind and downwind of Mt. Schmücke. Fourteen trace metals including Ti, V, Fe, Mn, Co, Zn, Ni, Cu, As, Sr, Rb, Pb, Cr, and Se were investigated during four full cloud events (FCEs) that fulfilled the conditions of a continuous air mass flow through the three stations. Aerosol particle trace metal concentrations were found to be lower than those observed in the same region during previous field experiments but were within a similar range to those observed in other rural regions in Europe. Fe and Zn were the most abundant elements with concentration ranges of 0.2–111.6 and 1.1–32.1 ng m −3 , respectively. Fe, Mn, and Ti were mainly found in coarse mode aerosols while Zn, Pb, and As were mostly found in the fine mode. Correlation and enrichment factor analysis of trace metals revealed that trace metals such as Ti and Rb were mostly of crustal origin while trace metals such as Zn, Pb, As, Cr, Ni, V, and Cu were of anthropogenic origin. Trace metals such as Fe and Mn were of mixed origins including crustal and combustion sources. Trace metal cloud water concentration decreased from Ti, Mn, Cr, to Co with average concentrations of 9.18, 5.59, 5.54, and 0.46 μg L −1 , respectively. A non-uniform distribution of soluble Fe, Cu, and Mn was observed across the cloud drop sizes. Soluble Fe and Cu were found mainly in cloud droplets with diameters between 16 and 22 μm, while Mn was found mostly in larger drops greater than 22 μm. Fe(III) was the main form of soluble Fe especially in the small and larger drops with concentrations ranging from 2.2 to 37.1 μg L −1 . In contrast to other studies, Fe(II) was observed mainly in the evening hours, implying its presence was not directly related to photochemical processes. Aerosol–cloud interaction did not lead to a marked increase in soluble trace metal concentrations; rather it led to differences in the chemical composition of the aerosol due to preferential loss of aerosol particles through physical processes including cloud drop deposition to vegetative surfaces.

Description: Known and unknown unknowns: the application of ensemble techniques to uncertainty estimation in satellite remote sensing data Atmospheric Measurement Techniques Discussions, 8, 8509-8562, 2015 Author(s): A. C. Povey and R. G. Grainger This paper discusses a best-practice representation of uncertainty in satellite remote sensing data. An estimate of uncertainty is necessary to make appropriate use of the information conveyed by a measurement. Traditional error propagation quantifies the uncertainty in a measurement due to well-understood perturbations in a measurement and auxiliary data – known, quantified "unknowns". The underconstrained nature of most satellite remote sensing observations requires the use of various approximations and assumptions that produce non-linear systematic errors that are not readily assessed – known, unquantifiable "unknowns". Additional errors result from the inability to resolve all scales of variation in the measured quantity – unknown "unknowns". The latter two categories of error are dominant in underconstrained remote sensing retrievals and the difficulty of their quantification limits the utility of existing uncertainty estimates, degrading confidence in such data. This paper proposes the use of ensemble techniques to present multiple self-consistent realisations of a data set as a means of depicting unquantified uncertainties. These are generated using various systems (different algorithms or forward models) believed to be appropriate to the conditions observed. Benefiting from the experience of the climate modelling community, an ensemble provides a user with a more complete representation of the uncertainty as understood by the data producer and greater freedom to consider different realisations of the data.

Description: Improved stratospheric aerosol extinction profiles from SCIAMACHY: validation and sample results Atmospheric Measurement Techniques Discussions, 8, 8353-8383, 2015 Author(s): C. von Savigny, F. Ernst, A. Rozanov, R. Hommel, K.-U. Eichmann, V. Rozanov, J. P. Burrows, and L. W. Thomason Stratospheric aerosol extinction profiles have been retrieved from SCIAMACHY/Envisat measurements of limb-scattered solar radiation. The retrieval is an improved version of an algorithm presented earlier. The retrieved aerosol extinction profiles are compared to co-located aerosol profile measurements with the SAGE II solar occultation instrument at a wavelength of 525 nm. Comparisons were carried out with two versions of the SAGE II data set (version 6.2 and the new version 7.0). In a global average sense the SCIAMACHY and the SAGE II version 7.0 extinction profiles agree to within about 10 % for altitudes above 15 km. Larger relative differences (up to 40 %) are observed at specific latitudes and altitudes. We also find differences between the two SAGE II data versions of up to 40 % for specific latitudes and altitudes. Sample results on the latitudinal and temporal variability of stratospheric aerosol extinction and optical depth during the SCIAMACHY mission period are presented. The results indicate that a series of volcanic eruptions is responsible for the increase in stratospheric aerosol optical depth from 2002 to 2012. Above about 28 km altitude volcanic eruptions are found to have negligible impact in the period 2002 to 2012.

Description: The tropopause inversion layer in baroclinic life cycles experiments: the role of diabatic and mixing processes Atmospheric Chemistry and Physics Discussions, 15, 21495-21537, 2015 Author(s): D. Kunkel, P. Hoor, and V. Wirth Recent studies on the formation of a quasi-permanent layer of enhanced static stability above the thermal tropopause revealed the contributions of dynamical and radiative processes. Dry dynamics lead to the evolution of a tropopause inversion layer (TIL) which is, however, too weak compared to observations and thus diabatic contributions are required. In this study we aim to assess the importance of diabatic as well as mixing processes in the understanding of TIL formation at midlatitudes. The non-hydrostatic model COSMO is applied in an idealized mid-latitude channel configuration to simulate baroclinic life cycles. The effect of individual diabatic, i.e. related to humidity and radiation, and turbulent processes is studied first to estimate the additional contribution of these processes to dry dynamics. In a second step these processes are stepwise included in the model to increase the complexity and finally estimate the relative importance of each process. The results suggest that including turbulence leads to a weaker TIL than in a dry reference simulation. In contrast, the TIL evolves stronger when radiation is included but the temporal occurrence is still comparable to the reference. Using various cloud schemes in the model shows that latent heat release and consecutive increased vertical motions foster an earlier and stronger appearance of the TIL than in all other life cycles. Furthermore, updrafts moisten the upper troposphere and as such increase the radiative effect from water vapor. Particularly, this process becomes more relevant for maintaining the TIL during later stages of the life cycles. Increased convergence of the vertical wind induced by updrafts and by propagating and potentially dissipating inertia-gravity waves further contributes to the enhanced stability of the lower stratosphere. Furthermore, radiative feedback of ice clouds reaching up to the tropopause is identified to potentially further affect the strength of the TIL in the region of the cloud.

Description: The stability of a long scale equilibrium vortex structure to short scale perturbations is studied in a strongly coupled dusty plasma in the framework of a generalized hydrodynamic model. It is shown that the free energy associated with the velocity shear of the vortex can drive secondary instabilities consisting of transverse shear waves when the resonance condition between the vortex rotation frequency and the secondary wave frequency is met. Such a process can transfer energy from the long scale vortex to the short scale secondary wave and thereby provide a saturation mechanism for long scale vortices in plasmas in a manner analogous to that in neutral fluids.

Description: A laser produced high-Z plasma in which an energy balance is achieved due to radiation emission and radiative heat transfer supports ion acoustic instability. A linear dispersion relation is derived, and instability is compared to the radiation cooling instability [R. G. Evans, Plasma Phys. Controlled Fusion 27 , 751 (1985)]. Under conditions of indirect drive fusion experiments, the driving term for the instability is the radiative heat flux and, in particular, the density dependence of the radiative heat conductivity. A specific example of thermal Bremsstrahlung radiation source has been considered. This instability may lead to plasma jet formation and anisotropic x-ray generation, thus affecting inertial confinement fusion related experiments.

Description: The present paper is devoted to simulation of nonlinear disintegration of a localized perturbation into ion-acoustic solitons train in a plasma with hot electrons and cold ions. A Gaussian initial perturbation is used to model the localized perturbation. For this purpose, first, we reduce fluid system of equations to a Korteweg de-Vries equation by the following well-known assumptions. (i) On the ion-acoustic evolution time-scale, the electron velocity distribution function (EVDF) is assumed to be stationary. (ii) The calculation is restricted to small amplitude cases. Next, in order to generalize the model to finite amplitudes cases, the evolution of EVDF is included. To this end, a hybrid code is designed to simulate the case, in which electrons dynamics is governed by Vlasov equation, while cold ions dynamics is, like before, studied by the fluid equations. A comparison between the two models shows that although the fluid model is capable of demonstrating the general features of the process, to have a better insight into the relevant physics resulting from the evolution of EVDF, the use of kinetic treatment is of great importance.

Description: Impact of model developments on present and future simulations of permafrost in a global land-surface model The Cryosphere, 9, 1505-1521, 2015 Author(s): S. E. Chadburn, E. J. Burke, R. L. H. Essery, J. Boike, M. Langer, M. Heikenfeld, P. M. Cox, and P. Friedlingstein There is a large amount of organic carbon stored in permafrost in the northern high latitudes, which may become vulnerable to microbial decomposition under future climate warming. In order to estimate this potential carbon–climate feedback it is necessary to correctly simulate the physical dynamics of permafrost within global Earth system models (ESMs) and to determine the rate at which it will thaw. Additional new processes within JULES, the land-surface scheme of the UK ESM (UKESM), include a representation of organic soils, moss and bedrock and a modification to the snow scheme; the sensitivity of permafrost to these new developments is investigated in this study. The impact of a higher vertical soil resolution and deeper soil column is also considered. Evaluation against a large group of sites shows the annual cycle of soil temperatures is approximately 25 % too large in the standard JULES version, but this error is corrected by the model improvements, in particular by deeper soil, organic soils, moss and the modified snow scheme. A comparison with active layer monitoring sites shows that the active layer is on average just over 1 m too deep in the standard model version, and this bias is reduced by 70 cm in the improved version. Increasing the soil vertical resolution allows the full range of active layer depths to be simulated; by contrast, with a poorly resolved soil at least 50 % of the permafrost area has a maximum thaw depth at the centre of the bottom soil layer. Thus all the model modifications are seen to improve the permafrost simulations. Historical permafrost area corresponds fairly well to observations in all simulations, covering an area between 14 and 19 million km 2 . Simulations under two future climate scenarios show a reduced sensitivity of permafrost degradation to temperature, with the near-surface permafrost loss per degree of warming reduced from 1.5 million km 2 °C −1 in the standard version of JULES to between 1.1 and 1.2 million km 2 °C −1 in the new model version. However, the near-surface permafrost area is still projected to approximately half by the end of the 21st century under the RCP8.5 scenario.

Description: Numerical simulations of the Cordilleran ice sheet through the last glacial cycle The Cryosphere Discussions, 9, 4147-4203, 2015 Author(s): J. Seguinot, I. Rogozhina, A. P. Stroeven, M. Margold, and J. Kleman Despite more than a century of geological observations, the Cordilleran ice sheet of North America remains poorly understood in terms of its former extent, volume and dynamics. Although geomorphological evidence is abundant, its complexity is such that whole ice-sheet reconstructions of advance and retreat patterns are lacking. Here we use a numerical ice sheet model calibrated against field-based evidence to attempt a quantitative reconstruction of the Cordilleran ice sheet history through the last glacial cycle. A series of simulations is driven by time-dependent temperature offsets from six proxy records located around the globe. Although this approach reveals large variations in model response to evolving climate forcing, all simulations produce two major glaciations during marine oxygen isotope stages 4 (61.9–56.5 ka) and 2 (23.2–16.8 ka). The timing of glaciation is better reproduced using temperature reconstructions from Greenland and Antarctic ice cores than from regional oceanic sediment cores. During most of the last glacial cycle, the modelled ice cover is discontinuous and restricted to high mountain areas. However, widespread precipitation over the Skeena Mountains favours the persistence of a central ice dome throughout the glacial cycle. It acts as a nucleation centre before the Last Glacial Maximum and hosts the last remains of Cordilleran ice until the middle Holocene (6.6–6.2 ka).

Description: Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors ( S ) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small ( S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations ( S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S . This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

Description: We demonstrate high precision controllability of the magnetization reversal nucleation process in [Co/Pd] 8 multilayer films consisting of two sets of bilayers with high and low perpendicular anisotropy, respectively. The anisotropy of the entire film is set by the degree of Co/Pd interfacial mixing during deposition which provides fine control of the anisotropy of an individual bilayer in the multilayer stack. The relative number of each type of bilayer is used to select the magnetisation reversal behavior such that changing one bilayer changes the properties of the entire multilayer through anisotropy averaging. A simple extension to the sputtering protocol would provide multilayer films with fully graded anisotropy, while maintaining a constant saturation magnetization opening new possibilities for the creation of highly engineered multilayer structures for spin torque devices and future magnetic recording media.

Description: Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors ( S ) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small ( S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations ( S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S . This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

Description: Electrochemical in operando X-ray diffraction (XRD) is a powerful method to analyze structural changes of energy storage materials while inserting/de-inserting charge carriers, such as Li- or Na-ions, into/from a host structure. The design of an XRD in operando cell is presented, which enables the use of thin (6 μ m) aluminum foil as X-ray window as a non-toxic alternative to conventional beryllium windows. Owing to the reduced thickness, diffraction patterns and their changes during cycling can be observed with excellent quality, which was demonstrated for two cathode materials for sodium-ion batteries in a half-cell set-up, P2-Na 0.7 MnO 2 and Na 2.55 V 6 O 16 ⋅ 0.6H 2 O.

Description: Stimulated Brillouin scattering during electron gyro-harmonic heating at EISCAT Annales Geophysicae, 33, 983-990, 2015 Author(s): H. Y. Fu, W. A. Scales, P. A. Bernhardt, S. J. Briczinski, M. J. Kosch, A. Senior, M. T. Rietveld, T. K. Yeoman, and J. M. Ruohoniemi Observations of secondary radiation, stimulated electromagnetic emission (SEE), produced during ionospheric modification experiments using ground-based, high-power, high-frequency (HF) radio waves are considered. The High Frequency Active Auroral Research Program (HAARP) facility is capable of generating narrowband SEE in the form of stimulated Brillouin scatter (SBS) and stimulated ion Bernstein scatter (SIBS) in the SEE spectrum. Such narrowband SEE spectral lines have not been reported using the European Incoherent Scatter (EISCAT) heater facility before. This work reports the first EISCAT results of narrowband SEE spectra and compares them to SEE previously observed at HAARP during electron gyro-harmonic heating. An analysis of experimental SEE data shows observations of emission lines within 100 Hz of the pump frequency, interpreted as SBS, during the 2012 July EISCAT campaign. Experimental results indicate that SBS strengthens as the pump frequency approaches the third electron gyro-harmonic. Also, for different heater antenna beam angles, the CUTLASS radar backscatter induced by HF radio pumping is suppressed near electron gyro-harmonics, whereas electron temperature enhancement weakens as measured by EISCAT/UHF radar. The main features of these new narrowband EISCAT observations are generally consistent with previous SBS measurements at HAARP.

Description: We present a method for noninvasively imaging the hand joints using a three-dimensional (3D) photoacoustic imaging (PAI) system. This 3D PAI system utilizes cylindrical scanning in data collection and virtual-detector concept in image reconstruction. The maximum lateral and axial resolutions of the PAI system are 70  μ m and 240  μ m. The cross-sectional photoacoustic images of a healthy joint clearly exhibited major internal structures including phalanx and tendons, which are not available from the current photoacoustic imaging methods. The in vivo PAI results obtained are comparable with the corresponding 3.0 T MRI images of the finger joint. This study suggests that the proposed method has the potential to be used in early detection of joint diseases such as osteoarthritis.

Description: We show how to levitate a liquid droplet above a plasma. Submitting a conductive droplet to a voltage larger than 50 V, we get a levitation regime that looks like the one obtained with the well-known thermal Leidenfrost effect, except that light is emitted from beneath the droplet. Spectroscopic analysis shows that this light is emitted by a cold and dense plasma and also that lines coming from the cathode plate material are present revealing a local cathodic sputtering effect. We examine the conditions for the levitation to occur and show that the levitation is essentially of thermal origin. Assuming a stationary heat transfer, we present a model that accounts well for the observed levitation conditions. In particular, stable levitation is shown to be possible for thin cathode plates only.

Description: We have performed atomistic simulations of the phonon-limited high field carrier transport in ⟨ 110 ⟩ Si nanowires with small diameter. The carrier drift velocities are obtained from a direct solution of the non-linear Boltzmann transport equation. The relationship between the drift velocity and the electric field considerably depends on the carrier, temperature, and diameter of the nanowires. In particular, the threshold between the linear and non-linear regimes exhibits important variations. The drift velocity reaches a maximum value and then drops. These trends can be related to the effects of quantum confinement on the band structure of the nanowires. We also discuss the impact of the different phonon modes and show that high-energy phonons can, unexpectedly, increase the drift velocity at a high electric field.

Description: Ion implantation is proposed to produce self-standing bent monocrystals. A Si sample 0.2 mm thick was bent to a radius of curvature of 10.5 m. The sample curvature was characterized by interferometric measurements; the crystalline quality of the bulk was tested by X-ray diffraction in transmission geometry through synchrotron light at ESRF (Grenoble, France). Dislocations induced by ion implantation affect only a very superficial layer of the sample, namely, the damaged region is confined in a layer 1  μ m thick. Finally, an elective application of a deformed crystal through ion implantation is here proposed, i.e., the realization of a crystalline undulator to produce X-ray beams.

Description: One-dimensional (1D) nanotubes of Nd 0.1 Bi 0.9 FeO 3 (NBFO) with an inner diameter of ∼50 nm were synthesized via sol-gel based electrospinning without template assistant. The phases, morphologies, crystalline structures, and magnetic properties of these 1D nanostructures were characterized by means of X-ray diffraction, scanning electron microscopy, transmission electron microscopy and SQUID, respectively. It was found that the calcination condition plays a crucial role in determining the morphologies and the magnetic properties. Interestingly, these 1D NBFO nanotubes exhibit wasp-waisted magnetic hysteresis with a lower coercivity and larger saturation magnetization, which were prevalent in natural rocks and artificial composite materials. The origin of these wasp-waisted hysteresis loops was discussed.

Description: Atmospheric pressure pulsed helium plasma jets are utilized for plasma-cell interactions. The effect of operating parameters such as applied voltage, pulse repetition frequency, and duty ratio on the generation of specific reactive oxygen and nitrogen species in gas and liquid phases and within cells is investigated. The apoptotic changes detected by terminal deoxynucleotidyl transferase (TdT)-mediated dUTP nick-end labeling assay in cells caused by plasma exposure are observed to correlate well with the levels of extracellular and intracellular reactive oxygen and nitrogen species.

Description: We report photovoltaic response of highly transparent graphene/BiFe 0.95 Si 0.05 O 3 (BFSiO)/ITO/glass derived from bottom-up spin coating technique. The device exhibits short-circuit-current (I SC 0.75 mA) with 1000 fold upsurge and open-circuit-voltage (V OC  ∼ 0.45 V) under standard AM 1.5 illumination through graphene. In combination, I SC of 0.63 mA and V OC of 0.35 V for same illumination through ITO, reveals the prospects of harvesting indoor light. Also, crystallographic structure, red shift in band gap, leakage behavior, and ferroelectric characteristics of BFSiO thin films are reported. Reproducible transient response of I SC and V OC with quick switching (

Description: Physical insights on the hydrodynamics and locomotion of self-propelled nanowire motor under nonequilibrium steady state are investigated using finite element method in accordance with hybrid molecular dynamics/multiparticle collision dynamics and rigid body dynamics. Nanowire motor is discretized into finite segments, and forces of solvent molecule acting on the motor are assumed to be the sum of forces acting on all segments of the motor. We show that the locomotion of nanowire motor is mainly determined by the imbalance forces acting on the catalytic and noncatalytic segments. The average velocity along the axis increases significantly as a function of time prior to reaching equilibrium. The length of nanowire motor shows negligible effect on the velocity of the motor. Preliminary experimental results are provided to validate the current model.

Description: Ultrahigh density periodically ordered magnetic yttrium iron garnet (Y 3 Fe 5 O 12 , YIG) nanodot arrays have been prepared by pulsed laser deposition through an ultrathin alumina mask (UTAM). UTAM having periodically ordered circularly shaped holes with 350 nm in diameter, 450 nm in inter-pore distance, and 700 nm in height has been prepared on silicon substrate. Furthermore, the microstructure and magnetic properties of YIG nanodot arrays have been characterized. Nanodot arrays with a sharp distribution in diameter centered at 340 nm with standard deviation of 10 nm have been fabricated. Moreover, typical hysteresis loops and ferromagnetic resonance spectra in in-plane and out-of-plane revealed that this unique structure greatly influences the magnetics properties of YIG. First, coercivity of YIG nanodot arrays in in-plane was increased about from 15 Oe of YIG films to 500 Oe. Then, the degree of uniformity about nanodot height decided that two or more resonance peaks in out-of-plane were detected in the spectra. The peak-to-peak linewidth values were about 94 Oe and 40 Oe in the parallel and perpendicular directions, respectively, which indicated that the values were larger by the two-magnon scattering. Consequently, this pattering method creates opportunities for studying physics in oxide nanomagnets and may be applied in spin-wave devices.

Description: We report on the tuning of the optical properties of II-VI-material-based microcavity samples, which is achieved by depositing Ag films on top of the structures. The micro-reflectivity spectra show a spectral shift of the sample resonance dependent on the metal layer thickness. By comparison of the experimental findings with the theoretical calculations applying the transfer matrix method on a metal-dielectric mirror structure, the influence of the metal layer particularly with regard to its partial oxidation was explored. Tamm plasmon modes are created at the interface between an open cavity with three ZnSe quantum wells and a metal layer on top. When tuning the excitonic emission relative to the mode by changing the sample temperature, an anticrossing of the resonances was observed. This is a clear indication that the strong coupling regime has been achieved in that sample configuration yielding a Rabi splitting of 18.5 meV. These results are promising for the realization of polariton-based optical devices with a rather simple sample configuration.

Description: Optimizing the impact of temperature on bio-hydrogen production from food waste and its derivatives under no pH control using statistical modelling Biogeosciences Discussions, 12, 12823-12850, 2015 Author(s): A. Sattar, C. Arslan, C. Ji, S. Sattar, K. Yousaf, and S. Hashim The effect of temperature on bio-hydrogen production by co-digestion of sewerage sludge with food waste and its two derivatives, i.e. noodle waste and rice waste, was investigated by statistical modelling. Experimental results showed that increasing temperature from mesophilic (37 °C) to thermophilic (55 °C) was an effective mean for increasing bio-hydrogen production from food waste and noodle waste, but it caused a negative impact on bio-hydrogen production from rice waste. The maximum cumulative bio-hydrogen production of 650 mL was obtained from noodle waste under mesophilic temperature condition. Most of the production was observed during 48 h of incubation that continued till 72 h of incubation, and a decline in pH during this interval was 4.3 and 4.4 from a starting value of 7 under mesophilic and thermophilic conditions, respectively. Most of glucose consumption was also observed during 72 h of incubation and the maximum consumption was observed during the first 24 h, which was the same duration where the maximum pH drop occurred. The maximum hydrogen yields of 82.47 mL VS −1 , 131.38 mL COD −1 , and 44.90 mL glucose −1 were obtained from mesophilic food waste, thermophilic noodle waste and mesophilic rice waste respectively. The production of volatile fatty acids increased with an increase in time and temperature from food waste and noodle waste reactors whereas it decreased with temperature in rice waste reactors. The statistical modelling returned good results with high values of coefficient of determination ( R 2 ) for each waste type when it was opted for the study of cumulative hydrogen production, glucose consumption and volatile fatty acid production. The 3-D response surface plots developed by the statistical models helped a lot in developing better understanding of the impact of temperature and incubation time.

Description: Characterization and source apportionment of organic aerosol using offline aerosol mass spectrometry Atmospheric Measurement Techniques Discussions, 8, 8599-8644, 2015 Author(s): K. R. Daellenbach, C. Bozzetti, A. Křepelová, F. Canonaco, R. Wolf, P. Zotter, P. Fermo, M. Crippa, J. G. Slowik, Y. Sosedova, Y. Zhang, R.-J. Huang, L. Poulain, S. Szidat, U. Baltensperger, A. S. H. Prévôt, and I. El Haddad Field deployments of the Aerodyne Aerosol Mass Spectrometer (AMS) have significantly advanced real-time measurements and source apportionment of non-refractory particulate matter. However, the cost and complex maintenance requirements of the AMS make impractical its deployment at sufficient sites to determine regional characteristics. Furthermore, the negligible transmission efficiency of the AMS inlet for supermicron particles significantly limits the characterization of their chemical nature and contributing sources. In this study, we utilize the AMS to characterize the water-soluble organic fingerprint of ambient particles collected onto conventional quartz filters, which are routinely sampled at many air quality sites. The method was applied to 256 particulate matter (PM) filter samples (PM 1 , PM 2.5 , PM 10 ) collected at 16 urban and rural sites during summer and winter. We show that the results obtained by the present technique compare well with those from co-located online measurements, e.g. AMS or Aerosol Chemical Speciation Monitor (ACSM). The bulk recoveries of organic aerosol (60–91 %) achieved using this technique, together with low detection limits (0.8 μg of organic aerosol on the analyzed filter fraction) allow its application to environmental samples. We will discuss the recovery variability of individual hydrocarbon, oxygen containing and other ions. The performance of such data in source apportionment is assessed in comparison to ACSM data. Recoveries of organic components related to different sources as traffic, wood burning and secondary organic aerosol are presented. This technique, while subjected to the limitations inherent to filter-based measurements (e.g. filter artifacts and limited time resolution) may be used to enhance the AMS capabilities in measuring size-fractionated, spatially-resolved long-term datasets.

Description: As urbanization continues across the globe, cities face significant challenges and opportunities to grow in ways that reduce carbon emissions while providing high quality of life. An EcoPartnership between the cities of Portland, Oregon, USA and Kunming, China is designed to accelerate the exchange of policies and strategies for low-carbon development. Kunming successfully implemented China's first bus-rapid transit system (BRT); Portland is currently analyzing the feasibility of BRT. Portland relies on an urban growth boundary (UGB) as a key policy to guide growth management; Kunming is evaluating the feasibility of a UGB. Both cities are investing in infrastructure for bicycle networks. Key characteristics of successful collaboration include shared substantive priorities; familiarity with the institutional context and roles of the individuals involved; a good match in the responsibilities of the participating agencies and individuals; interpersonal rapport and trust; and the persistence of the collaboration over time.

Description: Statistical detection and modeling of the over-dispersion of winter storm occurrence Natural Hazards and Earth System Science, 15, 1757-1761, 2015 Author(s): M. Raschke In this communication, I improve the detection and modeling of the over-dispersion of winter storm occurrence. For this purpose, the generalized Poisson distribution and the Bayesian information criterion are introduced; the latter is used for statistical model selection. Moreover, I replace the frequently used dispersion statistics by an over-dispersion parameter which does not depend on the considered return period of storm events. These models and methods are applied in order to properly detect the over-dispersion in winter storm data for Germany, carrying out a joint estimation of the distribution models for different samples.

Description: The duplication-divergence network model is generally thought to incorporate key ingredients underlying the growth and evolution of protein-protein interaction networks. Properties of the model have been elucidated through numerous simulation studies. However, a comprehensive theoretical study of the model is lacking. Here, we derived analytic expressions for quantities describing key characteristics of the network—the average degree, the degree distribution, the clustering coefficient, and the neighbor connectivity—in the mean-field, large- N limit of an extended version of the model, duplication-divergence complemented with heterodimerization and addition. We carried out extensive simulations and verified excellent agreement between simulation and theory except for one partial case. All four quantities obeyed power-laws even at moderate network size ( N ∼ 10 4 ), except the degree distribution, which had an additional exponential factor observed to obey power-law. It is shown that our network model can lead to the emergence of scale-free property and hierarchical modularity simultaneously, reproducing the important topological properties of real protein-protein interaction networks.

Description: Impacts of beaver dams on hydrologic and temperature regimes in a mountain stream Hydrology and Earth System Sciences, 19, 3541-3556, 2015 Author(s): M. Majerova, B. T. Neilson, N. M. Schmadel, J. M. Wheaton, and C. J. Snow Beaver dams affect hydrologic processes, channel complexity, and stream temperature in part by inundating riparian areas, influencing groundwater–surface water interactions, and changing fluvial processes within stream systems. We explored the impacts of beaver dams on hydrologic and temperature regimes at different spatial and temporal scales within a mountain stream in northern Utah over a 3-year period spanning pre- and post-beaver colonization. Using continuous stream discharge, stream temperature, synoptic tracer experiments, and groundwater elevation measurements, we documented pre-beaver conditions in the first year of the study. In the second year, we captured the initial effects of three beaver dams, while the third year included the effects of ten dams. After beaver colonization, reach-scale (~ 750 m in length) discharge observations showed a shift from slightly losing to gaining. However, at the smaller sub-reach scale (ranging from 56 to 185 m in length), the discharge gains and losses increased in variability due to more complex flow pathways with beaver dams forcing overland flow, increasing surface and subsurface storage, and increasing groundwater elevations. At the reach scale, temperatures were found to increase by 0.38 °C (3.8 %), which in part is explained by a 230 % increase in mean reach residence time. At the smallest, beaver dam scale (including upstream ponded area, beaver dam structure, and immediate downstream section), there were notable increases in the thermal heterogeneity where warmer and cooler niches were created. Through the quantification of hydrologic and thermal changes at different spatial and temporal scales, we document increased variability during post-beaver colonization and highlight the need to understand the impacts of beaver dams on stream ecosystems and their potential role in stream restoration.

Description: Does the Budyko curve reflect a maximum power state of hydrological systems? A backward analysis Hydrology and Earth System Sciences Discussions, 12, 7821-7842, 2015 Author(s): M. Westhoff, E. Zehe, P. Archambeau, and B. Dewals Almost all catchments plot within a small envelope around the Budyko curve. This apparent behaviour suggests that organizing principles may play a role in the evolution of catchments. In this paper we applied the thermodynamic principle of maximum power as the organizing principle. In a top-down approach we derived mathematical formulations of the relation between relative wetness and gradients driving runoff and evaporation for a simple one-box model. We did this in such a way that when the conductances are optimized with the maximum power principle, the steady state behaviour of the model leads exactly to a point on the Budyko curve. Subsequently we derived gradients that, under constant forcing, resulted in a Budyko curve following the asymptotes closely. With these gradients we explored the sensitivity of dry spells and dynamics in actual evaporation. Despite the simplicity of the model, catchment observations compare reasonably well with the Budyko curves derived with dynamics in rainfall and evaporation. This indicates that the maximum power principle may be used (i) to derive the Budyko curve and (ii) to move away from the empiricism in free parameters present in many Budyko functions. Future work should focus on better representing the boundary conditions of real catchments and eventually adding more complexity to the model.

Description: Impacts of land use change and climate variations on annual inflow into Miyun Reservoir, Beijing, China Hydrology and Earth System Sciences Discussions, 12, 7785-7819, 2015 Author(s): J. K. Zheng, G. Sun, W. H. Li, X. X. Yu, C. Zhang, Y. B. Gong, and L. H. Tu Miyun reservoir, the only surface water source for Beijing city, has experienced water supply decline in recent decades. Previous studies suggest that both land use change and climate contributes the changes of water supply in this critical watershed. However, the specific causes of the decline in Miyun reservoir are debatable in a non-stationary climate in the past four decades. The central objective of this study was to quantify the separate and collective contributions of land use change and climate variability to the decreasing inflow into Miyun reservoir during 1961–2008. Different from previous studies, this work objectively identified breakpoints by analyzing the long-term historical hydrometeorology and land cover records. To effectively study the different impacts of the climate variation and land cover change during different sub-periods, annual water balance model (AWB), climate elasticity model (CEM), and rainfall–runoff model (RRM) were employed to conduct attribution analysis synthetically. We found a significant decrease in annual streamflow ( p 〈 0.01), a significant positive trend in annual potential evapotranspiration ( p 〈 0.01), and an insignificant negative trend in annual precipitation ( p 〉 0.1) during 1961–2008. Combined with historical records, we identified two breakpoints as in 1983 and 1999 for the period 1961–2008 by the sequential Mann–Kendall Test and Double Mass Curve. Climate variability alone did not explain the decrease in inflow to Miyun reservoir. Reduction of water yield was closely related to increase in evapotranspiration rates due to the expansion of forestlands and reduction in cropland and grassland, and was likely exacerbated by increased water consumption for domestic and industrial uses in the basin. Our study found that the contribution to the observed streamflow decline from land use change fell from 64–92 % during 1984–1999 to 36–58 % during 2000–2008, whereas the contribution from climate variation climbed from 8–36 % during the 1984–1999 to 42–64 % during 2000–2008. Model uncertainty analysis further demonstrated that climate warming played a dominant role in streamflow reduction in the 2000s. We conclude that future climate change and variability will further challenge the goal of water supply of Miyun reservoir to meet water demand. A comprehensive watershed management strategy needs to consider the climate variations besides vegetation management.

Description: The effect of filler aspect ratio on the electromagnetic properties of epoxy-amine resin reinforced with carbon nanofibers is here investigated. A heat treatment at 2500 °C of carbon nanofibers seems to increase their aspect ratio with respect to as-received ones most likely due to a lowering of structural defects and the improvement of the graphene layers within the dixie cup conformation. These morphological differences revealed by Raman's spectroscopy and scanning electron microscopy analyses may be responsible for the different electrical properties of the resulting composites. The DC characterization of the nanofilled material highlights an higher electrical conductivity and a lower electrical percolation threshold for the heat-treated carbon nanofibers based composites. In fact, the electrical conductivity is about 0.107 S/m and 1.36 × 10 −3  S/m for the nanocomposites reinforced with heat-treated and as received fibers, respectively, at 1 wt. % of nanofiller loading, while the electrical percolation threshold falls in the range [0.05–0.32]wt. % for the first nanocomposites and above 0.64 wt. % for the latter. Moreover, also a different frequency response is observed since the critical frequency, which is indicative of the transition from a resistive to a capacitive-type behaviour, shifts forward of about one decade at the same filler loading. The experimental results are supported by theoretical and simulation studies focused on the role of the filler aspect ratio on the electrical properties of the nanocomposites.

Description: Analyses of the local crystal and electronic structure in the vicinity of Fe 3+ centers in perovskite KMgF 3 crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a semi-empirical superposition model (SPM) is used for a complete analysis of all Fe 3+ centers in this study for the first time. Some quantitative information has been derived from the DFT calculations on both the electronic structure and the local geometry around Fe 3+ centers. All of the trigonal (K-vacancy case, K-Li substitution case, and normal trigonal Fe 3+ center case), FeF 5 O cluster, and tetragonal (Mg-vacancy and Mg-Li substitution cases) centers have been taken into account based on the previously suggested experimental and theoretical inferences. The collaboration between the experimental data and the results of both DFT and SPM calculations provides us to understand most probable structural model for Fe 3+ centers in KMgF 3 .

Description: Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K 2 DNABT) is a nitrogen rich (50.3% by weight, K 2 C 2 N 12 O 4 ) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K 2 DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b

Description: We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼ 4 ⋅ 10 6 molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼ 10 19  cm −3 s −1 , helping close the gap between experimentally measured rates ∼ 10 17  cm −3 s −1 . We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼ 5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.

Description: Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101 , 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

Description: Triple Langmuir Probe (TLP) is a widely used diagnostics for instantaneous measurement of electron temperature and density in low temperature laboratory plasmas as well as in edge region of fusion plasma devices. Presence of a moderately energetic flowing electron component, constituting only a small fraction of the bulk electrons, is also a generally observed scenario in plasma devices, where plasmas are produced by electron impact ionization of neutrals. A theoretical analysis of its effect on interpretation of the TLP data for bulk electron temperature measurement is presented here assuming electron velocity distribution is not deviating substantially from a Maxwellian. The study predicts conventional expression from standard TLP theory to give overestimated value of bulk electron temperature. Correction factor is significant and largely depends on population density, temperature, and energy of the fast component. Experimental verification of theoretical results is obtained in the magnetized plasma linear experimental device of Saha Institute of Nuclear Physics where plasma is produced by an electron cyclotron resonance method and known to have a fast flowing electron component.

Description: The recent energy demands affected by the dilution of conventional energy resources and the growing awareness of environmental considerations had motivated many researchers to seek for novel renewable energy conversion methods. Thermoelectric direct conversion of thermal into electrical energies is such a method, in which common compositions include IV-VI semiconducting compounds (e.g., PbTe and SnTe) and their alloys. For approaching practical thermoelectric devices, the current research is focused on electronic optimization of off-stoichiometric p -type Pb x Sn 1− x Te alloys by tuning of Bi 2 Te 3 doping and/or SnTe alloying levels, while avoiding the less mechanically favorable Na dopant. It was shown that upon such doping/alloying, higher ZT s, compared to those of previously reported undoped Pb 0.5 Sn 0.5 Te alloy, were obtained at temperatures lower than 210–340 °C, depending of the exact doping/alloying level. It was demonstrated that upon optimal grading of the carrier concentration, a maximal thermoelectric efficiency enhancement of ∼38%, compared to that of an undoped material, is expected.

Description: Strange VLF bursts in northern Scandinavia: case study of the afternoon "mushroom-like" hiss on 8 December 2013 Annales Geophysicae, 33, 991-995, 2015 Author(s): J. Manninen, N. G. Kleimenova, A. Kozlovsky, I. A. Kornilov, L. I. Gromova, Y. V. Fedorenko, and T. Turunen We investigate a non-typical very low frequency (VLF) 1–4 kHz hiss representing a sequence of separated noise bursts with a strange "mushroom-like" shape in the frequency–time domain, each one lasting several minutes. These strange afternoon VLF emissions were recorded at Kannuslehto (KAN, ϕ = 67.74° N, λ = 26.27° E; L ∼ 5.5) in northern Finland during the late recovery phase of the small magnetic storm on 8 December 2013. The left-hand (LH) polarized 2–3 kHz "mushroom caps" were clearly separated from the right-hand (RH) polarized "mushroom stems" at the frequency of about 1.8–1.9 kHz, which could match the lower ionosphere waveguide cutoff (the first transverse resonance of the Earth–ionosphere cavity). We hypothesize that this VLF burst sequence could be a result of the modulation of the VLF hiss electron–cyclotron instability from the strong Pc5 geomagnetic pulsations observed simultaneously at ground-based stations as well as in the inner magnetosphere by the Time History of Events and Macroscale Interactions during Substorms mission probe (THEMIS-E; ThE). This assumption is confirmed by a similar modulation of the intensity of the energetic (1–10 keV) electrons simultaneously observed by the same ThE spacecraft. In addition, the data of the European Incoherent Scatter Scientific Association (EISCAT) radar at Tromsø show a similar quasi-periodicity in the ratio of the Hall-to-Pedersen conductance, which may be used as a proxy for the energetic particle precipitation enhancement. Our findings suggest that this strange mushroom-like shape of the considered VLF hiss could be a combined mutual effect of the magnetospheric ULF–VLF (ultra low frequency–very low frequency) wave interaction and the ionosphere waveguide propagation.

Description: The properties of one-dimensional (1D) nanostructured materials can change considerably and unexpectedly, when their diameters attain the “ultrathin” level, i.e., below 10 nm. Herein, we have summarized recent developments associated with not only the synthesis but also more importantly, the applications of ultrathin 1D nanowires. Specifically, various classes of ultrathin metallic nanowires have been shown to be excellent, high-performing structural motifs for electrocatalysts, superconducting materials, electrical devices, and nano-sized pressure sensors. Moreover, the fabrication of ultrathin-based 0D-1D, 1D-1D, and 1D-2D composite hybrid structures may represent one of the most promising designs for novel architectures in energy storage and conversion, photovoltaic devices, photoconductivity, and photoelectrocatalysis.

Description: One of the grand challenges facing materials-by-design approaches for complex oxide deployment in electronic devices is how to balance transformative first-principles based predictions with experimental feasibility. Here, we briefly review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for materials discovery ( m 3 D) that integrate experimental feedback. We compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.

Description: Double cathode buffer layers (CBLs) composed of fullerene derivative functionalized with a crown-ether end group in its side chain (denoted as PCBC) and a LiF layer were introduced between the PCBM acceptor layer and the top cathode in planar p-i-n perovskite solar cells (pero-SCs) based on CH 3 NH 3 PbI 3−X Cl X . The devices with the PCBC/LiF double CBLs showed significant improvements in power conversion efficiency (PCE) and long-term stability when compared to the device with LiF single CBL. Through optimizing the spin-coating speed of PCBC, a maximum PCE of 15.53% has been achieved, which is approximately 15% higher than that of the device with single LiF CBL. The remarkable improvement in PCE can be attributed to the formation of a better ohmic contact in the CBL between PCBC and LiF/Al electrode arising from the dipole moment of PCBC, leading to the enhanced fill factor and short-circuit current density ( J sc ). Besides the PCE, the long-term stability of the devices with PCBC interlayer is also superior to that of the device with LiF single CBL, which is due to the more effective protection for the perovskite/PCBM interface.

Description: Using a combination of continuous wave and time-resolved spectroscopy, we study the effects of interfacial conditions on the radiative lifetimes and photoluminescence intensities of sub-monolayer colloidal CdTe/CdS quantum dots (QDs) embedded in a three-dimensional porous silicon (PSi) scaffold. The PSi matrix was thermally oxidized under different conditions to change the interfacial oxide thickness. QDs embedded in a PSi matrix with ∼0.4 nm of interfacial oxide exhibited reduced photoluminescence intensity and nearly five times shorter radiative lifetimes (∼16 ns) compared to QDs immobilized within completely oxidized, porous silica (PSiO 2 ) frameworks (∼78 ns). The exponential dependence of QD lifetime on interfacial oxide thickness in the PSi scaffolds suggests charge transfer plays an important role in the exciton dynamics.

Description: Schottky Barrier-MOSFET technology offers intriguing possibilities for cryogenic nano-scale devices, such as Si quantum devices and superconducting devices. We present experimental results on a device architecture where the gate electrode is self-aligned with the device channel and overlaps the source and drain electrodes. This facilitates a sub-5 nm gap between the source/drain and channel, and no spacers are required. At cryogenic temperatures, such devices function as p-MOS Tunnel FETs, as determined by the Schottky barrier at the Al-Si interface, and as a further advantage, fabrication processes are compatible with both CMOS and superconducting logic technology.

Description: We report an experimental study of the domain structure of ferroelectric YMnO 3 and YMn 0.9 Fe 0.1 O 3 using polycrystalline samples prepared by direct hydrothermal crystallisation at 240 °C, well below their structural phase transition temperatures. Powder X-ray diffraction shows the expected P 6 3 cm space group for both samples with an increase in a and a small decrease in c with Fe incorporation, consistent with an adjustment of MnO 5 tilting, while XANES spectra at the Mn and Fe K edges show the oxidation state of both metals are maintained at +3 in the doped sample. High resolution TEM shows that curved stripe, annular and vortex domains can all be observed in the YMnO 3 crystals, proving that the structural phase transition is not the only driving force for the occurrence of the annular and vortex domains. Furthermore, the absence of the annular and vortex domains in YMn 0.9 Fe 0.1 O 3 indicates that the tilting state of MnO 5 bipyramids plays an important role in the domain formation. Atomic resolution STEM images confirm that the ferroelectric domain walls correspond to structural antiphase boundaries similar to the crystals made via high temperature solid-state reactions.

Description: An infrared detector is proposed that is based on a ferroelectric tunnel junction (FTJ) working under bolometer-like principles. Electron tunneling, either direct or indirect, through the ferroelectric barrier depends on the temperature of the devices. During tunneling, infrared radiation alters the polarization of the ferroelectric film via pyroelectricity, resulting in a change in the barrier height of the tunnel junction. A high temperature coefficient of resistance of up to −3.86% was observed at room temperature. These results show that the FTJ structure has potential to be adapted for use in uncooled infrared detectors.

Description: Although magnetic heterostructures are the basis of many magnetic technologies, the mechanisms involved in magnetization reversals in such structures are not fully understood, especially in amorphous multilayers. Here, we report on the SmCo/CoAlZr system and exploit resonant magnetic x-ray scattering to probe the element specific magnetization reversals. When combined into a tri-layer structure, two different switching fields and reversal mechanisms are observed for the Sm and Co sub-lattices. We argue that the decoupling of the sub-lattices arises from the local distribution of atomic species within the amorphous matrix leading to a strong magnetic leverage effect and exchange pinning. The decoupling arises due to strong interactions between regions of high Co density which span the interface. The relatively sparse interactions between Sm and Co induce a localized pinning of the Co-rich areas, resulting in an exchange bias in minor loops and an enhanced coercivity.

Description: The room-temperature ferromagnetic behavior of MnAs/GaAs(001) thin film has been locally explored by Transmission Electron Microscope (TEM). We first differentiated hexagonal α-MnAs and quasi-hexagonal β-MnAs which are very similar in atomic structure by electron diffraction. Local magnetic moment information of the identified α-MnAs was extracted from manganese-L 2,3 edges using Energy-loss Magnetic Circular Dichroism technique and the ratio of orbital to spin magnetic moment was measured. In this experiment, atomic structure identification, chemical analysis, and magnetic moment measurement were simultaneously achieved at high spatial resolution in TEM, thus providing a potential method for in-situ study of local properties of multiphase magnetic materials.

Description: Ag 9 (SiO 4 ) 2 NO 3 was prepared by a reactive flux method. The structures, morphologies, and light absorption properties were investigated. Owing to the polar crystal structure, an internal electric field can be formed inside the material, which can facilitate the photogenerated charge separation during the photocatalytic process. Based on both the wide light absorption spectra and high charge separation efficiency originated from the polarized internal electric field, Ag 9 (SiO 4 ) 2 NO 3 exhibit higher efficiency over Ag 3 PO 4 during the degradation of organic dyes under visible light irradiation, which is expected to be a potential material for solar energy harvest and conversion.

Description: We obtained photovoltaic response in pristine multilayer WSe 2 by sandwiching WSe 2 between top and bottom metals. In this structure, the work-function difference between the top metal and WSe 2 plays a critical role in generating built-in potentials and photovoltaic responses. Our devices with Zn as top metal exhibit photo-conversion efficiencies up to 6.7% under 532 nm illumination and external quantum efficiencies in the range of 40%–83% for visible light. This work provides a method for generating photovoltaic responses in layered semiconductors without detrimental doping or exquisite heterostructures, and also advances the physics for modulating the band structures of such emerging semiconductors.

Description: We use cyclotron resonance THz-spectroscopy in pulsed magnetic fields up to 63 T to measure the electron effective mass in Si-doped GaAsN semiconductor alloys with nitrogen content up to 0.2%. This technique directly probes the transport properties of the N-modified conduction band, particularly the electron effective mass, which has been discussed controversially in the experimental and theoretical literature. We report a slight increase of the electron effective mass and nonparabolicity with N-content for different photon energies in agreement with the two-level band anticrossing model calculations. Furthermore, we show a pronounced electron mobility drop with increasing N-content.

Description: Blending the conjugated polymer poly(3-hexylthiophene) (P3HT) with the insulating electret polystyrene (PS), we show that the threshold voltage V t of organic field-effect transistors (OFETs) can be easily and reversely tuned by applying a gate bias stress at 130 °C. It is proposed that this phenomenon is caused by thermally activated charge injection from P3HT into PS matrix, and that this charge is immobilized within the PS matrix after cooling down to room temperature. Therefore, room-temperature hysteresis-free FETs with desired V t can be easily achieved. The approach is applied to reversely tune the OFET mode of operation from accumulation to depletion, and to build inverters.

Description: Reflective surfaces are one of the key elements of solar plants to concentrate energy in the receivers of solar thermal electricity plants. Polymeric substrates are being considered as an alternative to the widely used glass mirrors due to their intrinsic and processing advantages, but optimizing both the reflectance and the physical stability of polymeric mirrors still poses technological difficulties. In this work, polymeric surfaces have been functionalized with ceramic thin-films by atomic layer deposition. The characterization and optimization of the parameters involved in the process resulted in surfaces with a reflection index of 97%, turning polymers into a real alternative to glass substrates. The solution we present here can be easily applied in further technological areas where seemingly incompatible combinations of polymeric substrates and ceramic coatings occur.

Description: Understanding the coupling of different modal frequencies and their tuning mechanisms has become essential to design multi-frequency MEMS devices. In this work, we fabricate a MEMS beam with fixed boundaries separated from two side electrodes and a bottom electrode. Subsequently, we perform experiments to obtain the frequency variation of in-plane and out-of-plane mechanical modes of the microbeam with respect to both DC bias and laser heating. We show that the frequencies of the two modes coincide at a certain DC bias, which in turn can also be varied due to temperature. Subsequently, we develop a theoretical model to predict the variation of the two modes and their coupling due to a variable gap between the microbeam and electrodes, initial tension, and fringing field coefficients. Finally, we discuss the influence of frequency tuning parameters in arrays of 3, 33, and 40 microbeams, respectively. It is also found that the frequency bandwidth of a microbeam array can be increased to as high as 25 kHz for a 40 microbeam array with a DC bias of 80 V.

Description: Atomic-scale knowledge and control of oxidation of GaSb(100), which is a potential interface for energy-efficient transistors, are still incomplete, largely due to an amorphous structure of GaSb(100) oxides. We elucidate these issues with scanning-tunneling microscopy and spectroscopy. The unveiled oxidation-induced building blocks cause defect states above Fermi level around the conduction-band edge. By interconnecting the results to previous photoemission findings, we suggest that the oxidation starts with substituting second-layer Sb sites by oxygen. Adding small amount of indium on GaSb(100), resulting in a (4 × 2)-In reconstruction, before oxidation produces a previously unreported, crystalline oxidized layer of (1 × 3)-O free of gap states.

Description: A scanning transmission electron microscope equipped with a backscattered and secondary electron detector is shown capable to image graphene and hexagonal boron nitride monolayers. Secondary electron contrasts of the two lightest monolayer materials are clearly distinguished from the vacuum level. A signal difference between these two materials is attributed to electronic structure differences, which will influence the escape probabilities of the secondary electrons. Our results show that the secondary electron signal can be used to distinguish between the electronic structures of materials with atomic layer sensitivity, enhancing its applicability as a complementary signal in the analytical microscope.

Description: Refractive index sensing plays a key role in various environmental and biological sensing applications. Here, a method is presented for measuring the absolute refractive index dispersion of liquids using an array of photonic crystal resonant reflectors of varying periods. It is shown that by covering the array with a sample liquid and measuring the resonance wavelength associated with transverse electric polarized quasi guided modes as a function of period, the refractive index dispersion of the liquid can be accurately obtained using an analytical expression. This method is compact, can perform measurements at arbitrary number of wavelengths, and requires only a minute sample volume. The ability to sense a material's dispersion profile offers an added dimension of information that may be of benefit to optofluidic lab-on-a-chip applications.

Description: Brillouin microscopy is an emerging technique to yield high spatial resolution mechanical images in a non-contact manner. The main challenge in Brillouin spectroscopy is given by the detection and the localisation of the Brillouin peaks, in particular, when a high amount of elastic light is collected. We demonstrate a purely interferometric method to suppress the parasitic light which overwhelms the Brillouin spectrum using destructive interference in a Michelson interferometer. A suppression ratio of 35 dB is readily achieved. Both double and single stage virtually imaged phased array spectrometers are tested showing that the Brillouin peaks can still be measured when the intensity of the elastic light is higher by 53 dB, hence, enabling 3D mechanical imaging of thin biological systems such as cells.