The impact of the 2015-2016 El Niño-Southern Oscillation (ENSO) event on greenhouse gas exchange and surface energy budget in an Indonesian oil palm plantation

NASA Astrophysics Data System (ADS)

Stiegler, C.; Meijide, A.; June, T.; Knohl, A.

2016-12-01

Oil palm plantations cover a large fraction of tropical lowlands in Southeast Asia. However, despite their growing areal extent, measurements and observations of greenhouse gas exchange and surface energy balance are still scarce. In addition, the effects of extreme events such as El Niño-Southern Oscillation (ENSO) on carbon sequestration and the partitioning of surface energy balance components are widely unknown. In this study, we use micrometeorological measurements located in commercial oil palm plantations in the Jambi province (Sumatra, Indonesia) to assess the impact of the 2015-2016 ENSO event on greenhouse gas exchange and surface energy budget. Measurements are in operation since July 2013 and we assess continuously turbulent fluxes of carbon dioxide (CO2), water vapour and sensible heat using the eddy covariance technique before, during and after the 2015-2016 ENSO event. The full surface energy budget is completed by measurements of radiative components, ground heat fluxes, and soil thermal and hydrological properties. The study is part of a large interdisciplinary project focussing on the ecological and socioeconomic functions of lowland rainforest transformation systems (EFForTS). During the ENSO event, the area experienced a strong drought with decreasing soil moisture and increasing air and surface temperatures. During the peak in September and October 2015, hundreds of fires in the area resulted in strong smoke production decreasing incoming solar radiation and increasing the diffuse fraction. Compared to regular years, the carbon uptake of the oil palm plantation decreased during the ENSO event. The turbulent heat fluxes experienced an increase in sensible heat fluxes due to drought conditions at the cost of latent heat fluxes resulting in an increase in the Bowen-ratio. Overall, the ENSO event resulted in a major anomaly of exchange processes between the oil palm plantation and the atmosphere.

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

DOE PAGES

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; ...

2014-10-22

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Battle Keeps Solar Energy in Receiver

NASA Technical Reports Server (NTRS)

Mcdougal, A. R.; Hale, R. R.

1982-01-01

Mirror structure in solar concentrator reduces heat loss by reflection and reradiation. Baffle reflects entering rays back and forth in solar-concentrator receiver until they reach heat exchanger. Similarly, infrared energy reradiated by heat exchanger is prevented from leaving receiver. Surfaces of baffle and inside wall of receiver are polished and highly reflective at solar and infrared wavelengths.

Is the surface oxygen exchange rate linked to bulk ion diffusivity in mixed conducting Ruddlesden–Popper phases?

DOE PAGES

Tomkiewicz, Alex C.; Tamimi, Mazin A.; Huq, Ashfia; ...

2015-03-02

There is a possible link between oxygen surface exchange rate and bulk oxygen anion diffusivity in mixed ionic and electronic conducting oxides; it is a topic of great interest and debate. While a large body of experimental evidence and theoretical analyses support a link, observed differences between bulk and surface composition of these materials are hard to reconcile with this observation. This is further compounded by potential problems with simultaneous measurement of both parameters. Here we utilize separate techniques, in situ neutron diffraction and pulsed isotopic surface exchange, to examine bulk ion mobility and surface oxygen exchange rates of threemore » Ruddlesden-Popper phases, general form A n-1A 2'BnO 3n+1, A n-1A 2'BnX 3n+1; LaSrCo 0.5Fe 0.5O 4-δ (n = 1), La 0.3Sr 2.7CoFeO 7-δ (n = 2) and LaSr 3Co 1.5Fe 1.5O 10-δ (n = 3). These measurements are complemented by surface composition determination via high sensitivity-low energy ion scattering. We observe a correlation between bulk ion mobility and surface exchange rate between materials. The surface exchange rates vary by more than one order of magnitude with high anion mobility in the bulk of an oxygen vacancy-rich n = 2 Ruddlesden-Popper material correlating with rapid oxygen exchange. Furthermore this is in contrast with the similar surface exchange rates which we may expect due to similar surface compositions across all three samples. This paper conclude that experimental limitations lead to inherent convolution of surface and bulk rates, and that surface exchange steps are not likely to be rate limiting in oxygen incorporation.« less

Role of associated defects in oxygen ion conduction and surface exchange reaction for epitaxial samaria-doped ceria thin films as catalytic coatings

DOE PAGES

Yang, Nan; Shi, Yanuo; Schweiger, Sebastian; ...

2016-05-18

Samaria-doped ceria (SDC) thin films are particularly important for energy and electronic applications such as micro-solid oxide fuel cells, electrolysers, sensors and memristors. In this paper we report a comparative study investigating ionic conductivity and surface reactions for well-grown epitaxial SDC films varying the samaria doping concentration. With increasing doping above 20 mol% of samaria, an enhancement in the defect association was observed by Raman spectroscopy. The role of such defect associates on the films` oxygen ion transport and exchange was investigated by electrochemical impedance spectroscopy and electrochemical strain microscopy (ESM). The measurements reveal that the ionic transport has amore » sharp maximum in ionic conductivity and drop in its activation energy down to 0.6 eV for 20 mol% doping. Increasing the doping concentration further up to 40 mol%, raises the activation energy substantially by a factor of two. We ascribe the sluggish transport kinetics to the "bulk" ionic-near ordering in case of the heavily doped epitaxial films. Analysis of the ESM first order reversal curve measurements indicate that these associated defects may have a beneficial role by lowering the activation of the oxygen exchange "surface" reaction for heavily doped 40 mol% of samaria. We reveal in a model experiment through a solid solution series of samaria doped ceria epitaxial films that the occurrence of associate defects in the bulk affects the surface charging state of the films to increase the exchange rates. Lastly, the implication of these findings are the design of coatings with tuned oxygen surface exchange by control of bulk associate clusters for future electro-catalytic applications.« less

Designing Energy-Efficient Heat Exchangers--- Creating Micro-Channels on the Aluminum Fin Surface

NASA Astrophysics Data System (ADS)

Ying, Jia; Sommers, Andrew; Eid, Khalid

2010-03-01

In this research, a method for patterning micro-channels on aluminum surfaces is described for the purpose of exploiting those features to affect the surface wettability. Minimizing water retention on aluminum is important in the design of energy-efficient heat exchangers because water retention can deteriorate the performance of such devices. It increases the air-side pressure drop and can decrease the sensible heat transfer coefficient thereby increasing energy consumption and contributing to higher pollution levels in the environment. Photolithography is used to create the micro-scale channels and a hydrophobic polymer is used to reduce the surface energy of the aluminum plates. Droplets are both injected on the surface using a micro-syringe and condensed on the surface using an environmentally-controlled chamber. A ram'e-hart goniometer is used to determine the advancing and receding contact angles of water droplets on these modified surfaces, and a tilt-table assembly is used to measure the critical inclination angle for sliding. Our results show that droplets placed on these patterned surfaces not only have significantly lower critical inclination angles for sliding but are easier to remove from the surface at low air flow rates. Efforts to model the onset of droplet movement on these surfaces using a simple force balance relationship are currently underway.

Energy exchange of an alpine grassland on the northeastern Qinghai-Tibetan Plateau

NASA Astrophysics Data System (ADS)

Shang, Lunyu; Zhang, Yu; Lv, Shihua; Wang, Shaoying

2014-05-01

The seasonal variability in the surface energy exchange of an alpine grassland on the northeastern Qinghai-Tibetan Plateau was investigated using eddy covariance measurements. Based on the change of air temperature and the seasonal distribution of precipitation, a winter season and wet season were identified, which were separated by transitional periods. For each period, the surface energy exchange exhibited distinct patterns. Daily mean net radiation (Rn) was almost always positive throughout the year. Sensible heat flux (H) was almost always greater than latent heat flux (LE) during the winter season, and LE was always greater than H during the wet season. Ground heat flux (G0) was relatively low throughout the year. The annual mean net radiation was about 39% of the annual mean solar radiation (Rs). Rn was relatively low during the winter season (21% of Rs) compared to the wet season (55% of Rs), which can be explained by the difference in surface albedo and moisture condition between the two seasons. H and LE had different roles during different periods of the year. Annually, the main consumer of net radiation was LE. During the winter season, H was dominant because of the frozen soil condition and lack of precipitation. During the wet season LE was dominant due to increased temperature and sufficient rainfall coupling with vegetation development. LE was strongly controlled by Rn from June to August though surface conductance (gc) and soil water content (θv) were high. During the transitional periods, H and LE were nearly equally partitioned in the energy balance. The results also suggested that the freeze-thaw condition of soil and the seasonal distribution of precipitation had important impacts on the energy exchange in this alpine grassland.

Results of in-situ biofouling control, and corrosion test at Punta Tuna, Puerto Rico and its significance on OTEC heater exchanger design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sasscer, D.S.; Morgan, T.O.; Tosteson, T.R.

1983-06-01

Because Ocean Thermal Energy Conversion (OTEC) operates at a low thermodynamic efficiency, heat exchangers represent a major portion of the overall cost of an OTEC power plant. For this reason, the commercial viability of OTEC depends on the design of efficient and inexpensive heat exchangers which have an operational life expectancy of 20 to 30 years and which can be maintained at a high level of efficiency by the use of effective biofouling control. Summarized here are the results of experiments conducted by the Center for Energy and Environment Research of the University of Puerto Rico to: determine the naturemore » of the biofilm which develops on heat exchanger surfaces exposed to running seawater, test the effectiveness of brush cleaning and chlorination in controlling biofouling on these surfaces and study the corrosion behavior of zinc protected aluminum alloys under OTEC conditions in an attempt to qualify them for use in low cost OTEC heat exchangers.« less

Solar energy storage and utilization

NASA Technical Reports Server (NTRS)

Yuan, S. W.; Bloom, A. M.

1976-01-01

A method of storing solar energy in the ground for heating residential buildings is described. The method would utilize heat exchanger pipes with a circulating fluid to transfer the energy beneath the surface as well as to extract the stored energy.

Sensitivity of boundary layer variables to PBL schemes over the central Tibetan Plateau

NASA Astrophysics Data System (ADS)

Xu, L.; Liu, H.; Wang, L.; Du, Q.; Liu, Y.

2017-12-01

Planetary Boundary Layer (PBL) parameterization schemes play critical role in numerical weather prediction and research. They describe physical processes associated with the momentum, heat and humidity exchange between land surface and atmosphere. In this study, two non-local (YSU and ACM2) and two local (MYJ and BouLac) planetary boundary layer parameterization schemes in the Weather Research and Forecasting (WRF) model have been tested over the central Tibetan Plateau regarding of their capability to model boundary layer parameters relevant for surface energy exchange. The model performance has been evaluated against measurements from the Third Tibetan Plateau atmospheric scientific experiment (TIPEX-III). Simulated meteorological parameters and turbulence fluxes have been compared with observations through standard statistical measures. Model results show acceptable behavior, but no particular scheme produces best performance for all locations and parameters. All PBL schemes underestimate near surface air temperatures over the Tibetan Plateau. By investigating the surface energy budget components, the results suggest that downward longwave radiation and sensible heat flux are the main factors causing the lower near surface temperature. Because the downward longwave radiation and sensible heat flux are respectively affected by atmosphere moisture and land-atmosphere coupling, improvements in water vapor distribution and land-atmosphere energy exchange is meaningful for better presentation of PBL physical processes over the central Tibetan Plateau.

Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

PubMed

Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

2018-04-10

Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

Thermal-powered reciprocating pump

NASA Technical Reports Server (NTRS)

Sabelman, E. E.

1972-01-01

Waste heat from radioisotope thermal generators in spacecraft is transported to keep instruments warm by two-cylinder reciprocating pump powered by energy from warm heat exchange fluid. Each cylinder has thermally nonconductive piston, heat exchange coil, and heat sink surface.

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Liu, Chongxuan

2013-08-20

Molecular simulation techniques are employed to gain insights into the structural, kinetic, and thermodynamic properties of the uranyl(VI) cation (UO22+) in aqueous solution. The simulations make use of an atomistic potential model (force field) derived in this work and based on the model of Guilbaud and Wipff (Guilbaud, P.; Wipff, G. J. Mol. Struct. (THEOCHEM) 1996, 366, 55-63). Reactive flux and thermodynamic integration calculations show that the derived potential model yields predictions for the water exchange rate and free energy of hydration, respectively, that are in agreement with experimental data. The water binding energies, hydration shell structure, and self-diffusion coefficientmore » are also calculated and discussed. Finally, a combination of metadynamics and transition path sampling simulations is employed to probe the mechanisms of water exchange reactions in the first hydration shell of the uranyl ion. These atomistic simulations indicate, based on two-dimensional free energy surfaces, that water exchanges follow an associative interchange mechanism. The nature and structure of the water exchange transition states are also determined. The improved potential model is expected to lead to more accurate predictions of uranyl adsorption energies at mineral surfaces using potential-based molecular dynamics simulations.« less

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

NASA Technical Reports Server (NTRS)

Stallcop, James R.; Partridge, Harry; Levin, Eugene

1996-01-01

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Hamdani, Yasmine S.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes

PubMed Central

Perry, Nicola H.; Ishihara, Tatsumi

2016-01-01

Mixed conducting perovskite oxides and related structures serving as electrodes for electrochemical oxygen incorporation and evolution in solid oxide fuel and electrolysis cells, respectively, play a significant role in determining the cell efficiency and lifetime. Desired improvements in catalytic activity for rapid surface oxygen exchange, fast bulk transport (electronic and ionic), and thermo-chemo-mechanical stability of oxygen electrodes will require increased understanding of the impact of both bulk and surface chemistry on these properties. This review highlights selected work at the International Institute for Carbon-Neutral Energy Research (I2CNER), Kyushu University, set in the context of work in the broader community, aiming to characterize and understand relationships between bulk and surface composition and oxygen electrode performance. Insights into aspects of bulk point defect chemistry, electronic structure, crystal structure, and cation choice that impact carrier concentrations and mobilities, surface exchange kinetics, and chemical expansion coefficients are emerging. At the same time, an understanding of the relationship between bulk and surface chemistry is being developed that may assist design of electrodes with more robust surface chemistries, e.g., impurity tolerance or limited surface segregation. Ion scattering techniques (e.g., secondary ion mass spectrometry, SIMS, or low energy ion scattering spectroscopy, LEIS) with high surface sensitivity and increasing lateral resolution are proving useful for measuring surface exchange kinetics, diffusivity, and corresponding outer monolayer chemistry of electrodes exposed to typical operating conditions. Beyond consideration of chemical composition, the use of strain and/or a high density of active interfaces also show promise for enhancing performance. PMID:28773978

Microwave implementation of two-source energy balance approach for estimating evapotranspiration

USDA-ARS?s Scientific Manuscript database

A newly developed microwave (MW) land surface temperature (LST) product is used to effectively substitute thermal infrared (TIR) based LST in the two-source energy balance approach (TSEB) for estimating ET from space. This TSEB land surface scheme, used in the Atmosphere Land Exchange Inverse (ALEXI...

Low-energy ion beamline scattering apparatus for surface science investigations

NASA Astrophysics Data System (ADS)

Gordon, M. J.; Giapis, K. P.

2005-08-01

We report on the design, construction, and performance of a high current (monolayers/s), mass-filtered ion beamline system for surface scattering studies using inert and reactive species at collision energies below 1500 eV. The system combines a high-density inductively coupled plasma ion source, high-voltage floating beam transport line with magnet mass-filter and neutral stripping, decelerator, and broad based detection capabilities (ions and neutrals in both mass and energy) for products leaving the target surface. The entire system was designed from the ground up to be a robust platform to study ion-surface interactions from a more global perspective, i.e., high fluxes (>100μA/cm2) of a single ion species at low, tunable energy (50-1400±5eV full width half maximum) can be delivered to a grounded target under ultrahigh vacuum conditions. The high current at low energy problem is solved using an accel-decel transport scheme where ions are created at the desired collision energy in the plasma source, extracted and accelerated to high transport energy (20 keV to fight space charge repulsion), and then decelerated back down to their original creation potential right before impacting the grounded target. Scattered species and those originating from the surface are directly analyzed in energy and mass using a triply pumped, hybrid detector composed of an electron impact ionizer, hemispherical electrostatic sector, and rf/dc quadrupole in series. With such a system, the collision kinematics, charge exchange, and chemistry occurring on the target surface can be separated by fully analyzing the scattered product flux. Key design aspects of the plasma source, beamline, and detection system are emphasized here to highlight how to work around physical limitations associated with high beam flux at low energy, pumping requirements, beam focusing, and scattered product analysis. Operational details of the beamline are discussed from the perspective of available beam current, mass resolution, projectile energy spread, and energy tunability. As well, performance of the overall system is demonstrated through three proof-of-concept examples: (1) elastic binary collisions at low energy, (2) core-level charge exchange reactions involving Ne+20 with Mg /Al/Si/P targets, and (3) reactive scattering of CF2+/CF3+ off Si. These studies clearly demonstrate why low, tunable incident energy, as well as mass and energy filtering of products leaving the target surface is advantageous and often essential for studies of inelastic energy losses, hard-collision charge exchange, and chemical reactions that occur during ion-surface scattering.

Electricity-producing heating apparatus utilizing a turbine generator in a semi-closed brayton cycle

DOEpatents

Labinov, Solomon D.; Christian, Jeffrey E.

2003-10-07

The present invention provides apparatus and methods for producing both heat and electrical energy by burning fuels in a stove or boiler using a novel arrangement of a surface heat exchanger and microturbine-powered generator and novel surface heat exchanger. The equipment is particularly suited for use in rural and relatively undeveloped areas, especially in cold regions and highlands.

An overview of surface radiance and biology studies in FIFE

NASA Astrophysics Data System (ADS)

Blad, B. L.; Schimel, D. S.

1992-11-01

The use of satellite data to study and to understand energy and mass exchanges between the land surface and the atmosphere requires information about various biological processes and how various reflected or emitted spectral radiances are influenced by or manifested in these processes. To obtain such information, studies were conducted by the First ISLSCP Field Experiment (FIFE) surface radiances and biology (SRB) group using surface, near-surface, helicopter, and aircraft measurements. The two primary objectives of this group were to relate radiative fluxes to biophysical parameters and physiological processes and to assess how various management treatments affect important biological processes. This overview paper summarizes the results obtained by various SRB teams working in nine different areas: (1) measurement of bidirectional reflectance and estimation of hemispherical albedo; (2) evaluation of spatial and seasonal variability of spectral reflectance and vegetation indices; (3) determination of surface and radiational factors and their effects on vegetation indices and PAR relationships; (4) use of surface temperatures to estimate sensible heat flux; (5) controls over photosynthesis and respiration at small scales; (6) soil surface CO2 fluxes and grassland carbon budget; (7) landscape variations in controls over gas exchange and energy partitioning; (8) radiometric response of prairie to management and topography; and (9) determination of nitrogen gas exchanges in a tallgrass prairie.

Potential for Small Unmanned Aircraft Systems applications for identifying groundwater-surface water exchange in a meandering river reach

USGS Publications Warehouse

Pai, H.; Malenda, H.; Briggs, Martin A.; Singha, K.; González-Pinzón, R.; Gooseff, M.; Tyler, S.W.; ,

2017-01-01

The exchange of groundwater and surface water (GW-SW), including dissolved constituents and energy, represents a critical yet challenging characterization problem for hydrogeologists and stream ecologists. Here, we describe the use of a suite of high spatial-resolution remote-sensing techniques, collected using a small unmanned aircraft system (sUAS), to provide novel and complementary data to analyze GW-SW exchange. sUAS provided centimeter-scale resolution topography and water surface elevations, which are often drivers of exchange along the river corridor. Additionally, sUAS-based vegetation imagery, vegetation-top elevation, and normalized difference vegetation index (NDVI) mapping indicated GW-SW exchange patterns that are difficult to characterize from the land surface and may not be resolved from coarser satellite-based imagery. We combined these data with estimates of sediment hydraulic conductivity to provide a direct estimate of GW “shortcutting” through meander necks, which was corroborated by temperature data at the riverbed interface.

Potential for Small Unmanned Aircraft Systems Applications for Identifying Groundwater-Surface Water Exchange in a Meandering River Reach

NASA Astrophysics Data System (ADS)

Pai, H.; Malenda, H. F.; Briggs, M. A.; Singha, K.; González-Pinzón, R.; Gooseff, M. N.; Tyler, S. W.

2017-12-01

The exchange of groundwater and surface water (GW-SW), including dissolved constituents and energy, represents a critical yet challenging characterization problem for hydrogeologists and stream ecologists. Here we describe the use of a suite of high spatial resolution remote sensing techniques, collected using a small unmanned aircraft system (sUAS), to provide novel and complementary data to analyze GW-SW exchange. sUAS provided centimeter-scale resolution topography and water surface elevations, which are often drivers of exchange along the river corridor. Additionally, sUAS-based vegetation imagery, vegetation-top elevation, and normalized difference vegetation index mapping indicated GW-SW exchange patterns that are difficult to characterize from the land surface and may not be resolved from coarser satellite-based imagery. We combined these data with estimates of sediment hydraulic conductivity to provide a direct estimate of GW "shortcutting" through meander necks, which was corroborated by temperature data at the riverbed interface.

Impact of the surface roughness of AISI 316L stainless steel on biofilm adhesion in a seawater-cooled tubular heat exchanger-condenser.

PubMed

García, Sergio; Trueba, Alfredo; Vega, Luis M; Madariaga, Ernesto

2016-11-01

The present study evaluated biofilm growth in AISI 316L stainless steel tubes for seawater-cooled exchanger-condensers that had four different arithmetic mean surface roughness values ranging from 0.14 μm to 1.2 μm. The results of fluid frictional resistance and heat transfer resistance regarding biofilm formation in the roughest surface showed increases of 28.2% and 19.1% respectively, compared with the smoothest surface. The biofilm thickness taken at the end of the experiment showed variations of up to 74% between the smoothest and roughest surfaces. The thermal efficiency of the heat transfer process in the tube with the roughest surface was 17.4% greater than that in the tube with the smoothest surface. The results suggest that the finish of the inner surfaces of the tubes in heat exchanger-condensers is critical for improving energy efficiency and avoiding biofilm adhesion. This may be utilised to reduce biofilm adhesion and growth in the design of heat exchanger-condensers.

Tropical Ocean Surface Energy Balance Variability: Linking Weather to Climate Scales

NASA Technical Reports Server (NTRS)

Roberts, J. Brent; Clayson, Carol Anne

2013-01-01

Radiative and turbulent surface exchanges of heat and moisture across the atmosphere-ocean interface are fundamental components of the Earth s energy and water balance. Characterizing the spatiotemporal variability of these exchanges of heat and moisture is critical to understanding the global water and energy cycle variations, quantifying atmosphere-ocean feedbacks, and improving model predictability. These fluxes are integral components to tropical ocean-atmosphere variability; they can drive ocean mixed layer variations and modify the atmospheric boundary layer properties including moist static stability, thereby influencing larger-scale tropical dynamics. Non-parametric cluster-based classification of atmospheric and ocean surface properties has shown an ability to identify coherent weather regimes, each typically associated with similar properties and processes. Using satellite-based observational radiative and turbulent energy flux products, this study investigates the relationship between these weather states and surface energy processes within the context of tropical climate variability. Investigations of surface energy variations accompanying intraseasonal and interannual tropical variability often use composite-based analyses of the mean quantities of interest. Here, a similar compositing technique is employed, but the focus is on the distribution of the heat and moisture fluxes within their weather regimes. Are the observed changes in surface energy components dominated by changes in the frequency of the weather regimes or through changes in the associated fluxes within those regimes? It is this question that the presented work intends to address. The distribution of the surface heat and moisture fluxes is evaluated for both normal and non-normal states. By examining both phases of the climatic oscillations, the symmetry of energy and water cycle responses are considered.

The influences of land use and land cover on climate; an analysis of the Washington-Baltimore area that couples remote sensing with numerical simulation

USGS Publications Warehouse

Pease, R.W.; Jenner, C.B.; Lewis, J.E.

1980-01-01

The Sun drives the atmospheric heat engine by warming the terrestrial surface which in turn warms the atmosphere above. Climate, therefore, is significantly controlled by complex interaction of energy flows near and at the terrestrial surface. When man alters this delicate energy balance by his use of the land, he may alter his climatic environment as well. Land use climatology has emerged as a discipline in which these energy interactions are studied; first, by viewing the spatial distributions of their surface manifestations, and second, by analyzing the energy exchange processes involved. Two new tools for accomplishing this study are presented: one that can interpret surface energy exchange processes from space, and another that can simulate the complex of energy transfers by a numerical simulation model. Use of a satellite-borne multispectral scanner as an imaging radiometer was made feasible by devising a gray-window model that corrects measurements made in space for the effects of the atmosphere in the optical path. The simulation model is a combination of mathematical models of energy transfer processes at or near the surface. Integration of these two analytical approaches was applied to the Washington-Baltimore area to coincide with the August 5, 1973, Skylab 3 overpass which provided data for constructing maps of the energy characteristics of the Earth's surface. The use of the two techniques provides insights into the relationship of climate to land use and land cover and in predicting alterations of climate that may result from alterations of the land surface.

Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Yueh -Lin; Wang, Xiao Renshaw; Lee, Ho Nyung

2015-12-17

Through alignment of theoretical modeling with experimental measurements of oxygen surface-exchange kinetics on (001)-oriented La 2–xSr xMO 4+δ (M = Co, Ni, Cu) thin films, we demonstrate here the capability of the theoretical bulk O 2p-band centers to correlate with oxygen surface-exchange kinetics of the Ruddlesden–Popper oxide (RP 214) (001)-oriented thin films. In addition, we demonstrate that the bulk O 2p-band centers can also correlate with the experimental activation energies for bulk oxygen transport and oxygen surface exchange of both the RP 214 and the perovskite polycrystalline materials reported in the literature, indicating the effectiveness of the bulk O 2p-bandmore » centers in describing the associated energetics and kinetics. Here, we propose that the opposite slopes of the bulk O 2p-band center correlations between the RP 214 and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface-exchange kinetics bulk anionic transport.« less

Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohisa, M.; Yamataka, H.; Dupuis, Michel

2007-12-05

Two-dimensional free-energy surfaces are calculated for alkyl chloride/chloride exchange/inversion reactions: Cl- + RCl (R = Me and t-Bu) surrounded by one hundred H2O molecules as a model of solvent. The methodology of free-energy calculation by perturbation theory based on a mixed-Hamiltonian model (QM/MM) combined with Monte Carlo sampling of the solvent configurations was used to obtain the changes in solvation free energy. We devised a special procedure to analyze the two-dimensional free-energy surfaces to gain unique insight into the differences in the reaction mechanisms between the two systems. The inversion reaction path for R = t-Bu on the free-energy surfacemore » is found to proceed in an asynchronous way within a concerted framework via the ion-pair region. This is in contrast to the R = Me system that proceeds as a typical SN2 reaction. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.« less

Thermo-aerodynamic efficiency of non-circular ducts with vortex enhancement of heat exchange in different types of compact heat exchangers

NASA Astrophysics Data System (ADS)

Vasilev, V. Ya; Nikiforova, S. A.

2018-03-01

Experimental studies of thermo-aerodynamic characteristics of non-circular ducts with discrete turbulators on walls and interrupted channels have confirmed the rational enhancement of convective heat transfer, in which the growth of heat transfer outstrips or equals the growth of aerodynamic losses. Determining the regularities of rational (energy-saving) enhancement of heat transfer and the proposed method for comparing the characteristics of smooth-channel (without enhancement) heat exchangers with effective analogs provide new results, confirming the high efficiency of vortex enhancement of convective heat transfer in non-circular ducts of plate-finned heat exchange surfaces. This allows creating heat exchangers with much smaller mass and volume for operation in energy-saving modes.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Advanced Land Surface Processes in the Coupled WRF/CMAQ with MODIS Input

EPA Science Inventory

Land surface modeling (LSM) is important in WRF/CMAQ for simulating the exchange of heat, moisture, momentum, trace atmospheric chemicals, and windblown dust between the land surface and the atmosphere.? Vegetation and soil treatments are crucial in LSM for surface energy budgets...

Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

Numerical investigation on aluminum foam application in a tubular heat exchanger

NASA Astrophysics Data System (ADS)

Buonomo, Bernardo; di Pasqua, Anna; Ercole, Davide; Manca, Oronzio; Nardini, Sergio

2018-02-01

A numerical study has been conducted to examine the thermal and fluiddynamic behaviors of a tubular heat exchanger in aluminum foam. A plate in metal foam with a single array of five circular tubes is the geometrical domain under examination. Darcy-Forchheimer flow model and the thermal non-equilibrium energy model are used to execute two-dimensional simulations on metal foam heat exchanger. The foam is characterized by porosity and (number) pores per inch respectively equal to 0.935 and 20. Different air flow rates are imposed to the entrance of the heat exchanger with an assigned surface tube temperature. The results are provided in terms of local heat transfer coefficient and Nusselt number evaluated on the external surface of the tubes. Furthermore, local air temperature and velocity profiles in the smaller cross section, between two consecutive tubes are given. Finally, the Energy Performance Ratio (EPR) is evaluated in order to demonstrate the effectiveness of the metal foam.

In situ spectroscopy of ligand exchange reactions at the surface of colloidal gold and silver nanoparticles

NASA Astrophysics Data System (ADS)

Dinkel, Rebecca; Peukert, Wolfgang; Braunschweig, Björn

2017-04-01

Gold and silver nanoparticles with their tunable optical and electronic properties are of great interest for a wide range of applications. Often the ligands at the surface of the nanoparticles have to be exchanged in a second step after particle formation in order to obtain a desired surface functionalization. For many techniques, this process is not accessible in situ. In this review, we present second-harmonic scattering (SHS) as an inherently surface sensitive and label-free optical technique to probe the ligand exchange at the surface of colloidal gold and silver nanoparticles in situ and in real time. First, a brief introduction to SHS and basic features of the SHS of nanoparticles are given. After that, we demonstrate how the SHS intensity decrease can be correlated to the thiol coverage which allows for the determination of the Gibbs free energy of adsorption and the surface coverage.

Upscaling and Downscaling of Land Surface Fluxes with Surface Temperature

NASA Astrophysics Data System (ADS)

Kustas, W. P.; Anderson, M. C.; Hain, C.; Albertson, J. D.; Gao, F.; Yang, Y.

2015-12-01

Land surface temperature (LST) is a key surface boundary condition that is significantly correlated to surface flux partitioning between latent and sensible heat. The spatial and temporal variation in LST is driven by radiation, wind, vegetation cover and roughness as well as soil moisture status in the surface and root zone. Data from airborne and satellite-based platforms provide LST from ~10 km to sub meter resolutions. A land surface scheme called the Two-Source Energy Balance (TSEB) model has been incorporated into a multi-scale regional modeling system ALEXI (Atmosphere Land Exchange Inverse) and a disaggregation scheme (DisALEXI) using higher resolution LST. Results with this modeling system indicates that it can be applied over heterogeneous land surfaces and estimate reliable surface fluxes with minimal in situ information. Consequently, this modeling system allows for scaling energy fluxes from subfield to regional scales in regions with little ground data. In addition, the TSEB scheme has been incorporated into a large Eddy Simulation (LES) model for investigating dynamic interactions between variations in the land surface state reflected in the spatial pattern in LST and the lower atmospheric air properties affecting energy exchange. An overview of research results on scaling of fluxes and interactions with the lower atmosphere from the subfield level to regional scales using the TSEB, ALEX/DisALEX and the LES-TSEB approaches will be presented. Some unresolved issues in the use of LST at different spatial resolutions for estimating surface energy balance and upscaling fluxes, particularly evapotranspiration, will be discussed.

Simultaneously Tailoring Surface Energies and Thermal Stabilities of Cellulose Nanocrystals Using Ion Exchange: Effects on Polymer Composite Properties for Transportation, Infrastructure, and Renewable Energy Applications.

PubMed

Fox, Douglas M; Rodriguez, Rebeca S; Devilbiss, Mackenzie N; Woodcock, Jeremiah; Davis, Chelsea S; Sinko, Robert; Keten, Sinan; Gilman, Jeffrey W

2016-10-12

Cellulose nanocrystals (CNCs) have great potential as sustainable reinforcing materials for polymers, but there are a number of obstacles to commercialization that must first be overcome. High levels of water absorption, low thermal stabilities, poor miscibility with nonpolar polymers, and irreversible aggregation of the dried CNCs are among the greatest challenges to producing cellulose nanocrystal-polymer nanocomposites. A simple, scalable technique to modify sulfated cellulose nanocrystals (Na-CNCs) has been developed to address all of these issues. By using an ion exchange process to replace Na + with imidazolium or phosphonium cations, the surface energy is altered, the thermal stability is increased, and the miscibility of dried CNCs with a nonpolar polymer (epoxy and polystyrene) is enhanced. Characterization of the resulting ion exchanged CNCs (IE-CNCs) using potentiometry, inverse gas chromatography, dynamic vapor sorption, and laser scanning confocal microscopy reveals that the IE-CNCs have lower surface energies, adsorb less water, and have thermal stabilities of up to 100 °C higher than those of prepared protonated cellulose nanocrystals (H-CNCs) and 40 °C higher than that of neutralized Na-CNC. Methyl(triphenyl)phosphonium exchanged cellulose nanocrystals (MePh 3 P-CNC) adsorbed 30% less water than Na-CNC, retained less water during desorption, and were used to prepare well-dispersed epoxy composites without the aid of a solvent and well-dispersed polystyrene nanocomposites using a melt blending technique at 195 °C. Predictions of dispersion quality and glass transition temperatures from molecular modeling experiments match experimental observations. These fiber-reinforced polymers can be used as lightweight composites in transportation, infrastructure, and renewable energy applications.

Production of High Energy Ions Near an Ion Thruster Discharge Hollow Cathode

NASA Technical Reports Server (NTRS)

Katz, Ira; Mikellides, I. G.; Goebel, D. M.; Jameson, K. K.; Wirz, R.; Polk, James E.

2006-01-01

Several researchers have measured ions leaving ion thruster discharge chambers with energies far greater than measured discharge chamber potentials. Presented in this paper is a new mechanism for the generation of high energy ions and a comparison with measured ion spectra. The source of high energy ions has been a puzzle because they not only have energies in excess of measured steady state potentials, but as reported by Goebel et. al. [1], their flux is independent of the amplitude of time dependent plasma fluctuations. The mechanism relies on the charge exchange neutralization of xenon ions accelerated radially into the potential trough in front of the discharge cathode. Previous researchers [2] have identified the importance of charge exchange in this region as a mechanism for protecting discharge cathode surfaces from ion bombardment. This paper is the first to identify how charge exchange in this region can lead to ion energy enhancement.

Spatial variation in energy exchange across coastal environments in Greenland

NASA Astrophysics Data System (ADS)

Lund, M.; Abermann, J.; Citterio, M.; Hansen, B. U.; Larsen, S. H.; Stiegler, C.; Sørensen, L. L.; van As, D.

2015-12-01

The surface energy partitioning in Arctic terrestrial and marine areas is a crucial process, regulating snow, glacier ice and sea ice melt, and permafrost thaw, as well as modulating Earth's climate on both local, regional, and eventually, global scales. The Arctic region has warmed approximately twice as much as the global average, due to a number of feedback mechanisms related to energy partitioning, most importantly the snow and ice-albedo feedback. However, direct measurements of surface energy budgets in the Arctic are scarce, especially for the cold and dark winter period and over transects going from the ice sheet and glaciers to the sea. This study aims to describe annual cycles of the surface energy budget from various surface types in Arctic Greenland; e.g. glacier, snow, wet and dry tundra and sea ice, based on data from a number of measurement locations across coastal Greenland related to the Greenland Ecosystem Monitoring (GEM) program, including Station Nord/Kronprins Christians Land, Zackenberg/Daneborg, Disko, Qaanaq, Nuuk/Kobbefjord and Upernaviarsuk. Based on the available time series, we will analyze the sensitivity of the energy balance partitioning to variations in meteorological conditions (temperature, cloudiness, precipitation). Such analysis would allow for a quantification of the spatial variation in the energy exchange in aforementioned Arctic environments. Furthermore, this study will identify uncertainties and knowledge gaps in Arctic energy budgets and related climate feedback effects.

Radiant exchange in partially specular architectural environments

NASA Astrophysics Data System (ADS)

Beamer, C. Walter; Muehleisen, Ralph T.

2003-10-01

The radiant exchange method, also known as radiosity, was originally developed for thermal radiative heat transfer applications. Later it was used to model architectural lighting systems, and more recently it has been extended to model acoustic systems. While there are subtle differences in these applications, the basic method is based on solving a system of energy balance equations, and it is best applied to spaces with mainly diffuse reflecting surfaces. The obvious drawback to this method is that it is based around the assumption that all surfaces in the system are diffuse reflectors. Because almost all architectural systems have at least some partially specular reflecting surfaces in the system it is important to extend the radiant exchange method to deal with this type of surface reflection. [Work supported by NSF.

The dynamics of multimer formation of the amphiphilic hydrophobin protein HFBII.

PubMed

Grunér, M S; Paananen, A; Szilvay, G R; Linder, M B

2017-07-01

Hydrophobins are surface-active proteins produced by filamentous fungi. They have amphiphilic structures and form multimers in aqueous solution to shield their hydrophobic regions. The proteins rearrange at interfaces and self-assemble into films that can show a very high degree of structural order. Little is known on dynamics of multimer interactions in solution and how this is affected by other components. In this work we examine the multimer dynamics by stopped-flow fluorescence measurements and Förster Resonance Energy Transfer (FRET) using the class II hydrophobin HFBII. The half-life of exchange in the multimer state was 0.9s at 22°C with an activation energy of 92kJ/mol. The multimer exchange process of HFBII was shown to be significantly affected by the closely related HFBI hydrophobin, lowering both activation energy and half-life for exchange. Lower molecular weight surfactants interacted in very selective ways, but other surface active proteins did not influence the rates of exchange. The results indicate that the multimer formation is driven by specific molecular interactions that distinguish different hydrophobins from each other. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Modeling hydrological controls on variations in peat water content, water table depth, and surface energy exchange of a boreal western Canadian fen peatland

NASA Astrophysics Data System (ADS)

Mezbahuddin, M.; Grant, R. F.; Flanagan, L. B.

2016-08-01

Improved predictive capacity of hydrology and surface energy exchange is critical for conserving boreal peatland carbon sequestration under drier and warmer climates. We represented basic processes for water and O2 transport and their effects on ecosystem water, energy, carbon, and nutrient cycling in a process-based model ecosys to simulate effects of seasonal and interannual variations in hydrology on peat water content, water table depth (WTD), and surface energy exchange of a Western Canadian fen peatland. Substituting a van Genuchten model (VGM) for a modified Campbell model (MCM) in ecosys enabled a significantly better simulation of peat moisture retention as indicated by higher modeled versus measured R2 and Willmot's index (d) with VGM (R2 0.7, d 0.8) than with MCM (R2 0.25, d 0.35) for daily peat water contents from a wetter year 2004 to a drier year 2009. With the improved peat moisture simulation, ecosys modeled hourly WTD and energy fluxes reasonably well (modeled versus measured R2: WTD 0.6, net radiation 0.99, sensible heat >0.8, and latent heat >0.85). Gradually declining ratios of precipitation to evapotranspiration and of lateral recharge to discharge enabled simulation of a gradual drawdown of growing season WTD and a consequent peat drying from 2004 to 2009. When WTD fell below a threshold of 0.35 m below the hollow surface, intense drying of mosses in ecosys caused a simulated reduction in evapotranspiration and an increase in Bowen ratio during late growing season that were consistent with measurements. Hence, using appropriate water desorption curve coupled with vertical-lateral hydraulic schemes is vital to accurately simulate peatland hydrology and energy balance.

A Survey Course: The Energy and Mass Budget at the Surface of the Earth.

ERIC Educational Resources Information Center

Association of American Geographers, Washington, DC. Commission on College Geography.

The objectives of this geography course for liberal arts students include the following: 1) to demonstrate cooperative action among sciences, by showing that physical and chemical phenomena occur at biological surfaces that usually exist in economic and cultural frameworks; 2) to show that laboratory principles of mass and energy exchange and…

Surface Energies and Chemical Analysis of the Initial Stages of Marine Microbiological Fouling.

DTIC Science & Technology

1983-06-20

Surfaces in Model Heat Exchange Cells. pp. 67-87. In: Determination of Microfouling Indicies From Materials Exposed to Sub-Tropical Warm Ocean Water...The Nature of Primary Organic Films in the Marine Environment and Their Significance for Ocean Thermal nery Conservation ( OTEC ) Heat Exchanger ...areas were individually performed during a nine month period between August, 1982 and April, 1983. All tests were done with equipment and materials of

Variational calculation of ground-state energy of iron atoms and condensed matter in strong magnetic fields. [at neutron star surfaces

NASA Technical Reports Server (NTRS)

Flowers, E. G.; Ruderman, M. A.; Lee, J.-F.; Sutherland, P. G.; Hillebrandt, W.; Mueller, E.

1977-01-01

Variational calculations of the binding energies of iron atoms and condensed matter in strong magnetic fields (greater than 10 to the 12th gauss). These calculations include the electron exchange energy. The cohesive energy of the condensed matter, which is the difference between these two binding energies, is of interest in pulsar theories and in the description of the surfaces of neutron stars. It is found that the cohesive energy ranges from 2.6 keV to 8.0 keV.

Direct Observation of Domain-Wall Surface Tension by Deflating or Inflating a Magnetic Bubble

NASA Astrophysics Data System (ADS)

Zhang, Xueying; Vernier, Nicolas; Zhao, Weisheng; Yu, Haiming; Vila, Laurent; Zhang, Yue; Ravelosona, Dafiné

2018-02-01

The surface energy of a magnetic domain wall (DW) strongly affects its static and dynamic behaviors. However, this effect is seldom directly observed, and some of the related phenomena are not well understood. Moreover, a reliable method to quantify the DW surface energy is still absent. Here, we report a series of experiments in which the DW surface energy becomes a dominant parameter. We observe that a semicircular magnetic domain bubble can spontaneously collapse under the Laplace pressure induced by DW surface energy. We further demonstrate that the surface energy can lead to a geometrically induced pinning when the DW propagates in a Hall cross or from a nanowire into a nucleation pad. Based on these observations, we develop two methods to quantify the DW surface energy, which can be very helpful in the estimation of intrinsic parameters such as Dzyaloshinskii-Moriya interactions or exchange stiffness in magnetic ultrathin films.

Energy saving incineration of waste

NASA Astrophysics Data System (ADS)

Meierzukoecker, H.; Voegtli, R.

1982-11-01

The machanism and the dimension of the preoxidation of the pollutants in the heat exchanger were investigated. A temperature control system was developed and tested. It is found that the preoxidation in the heat exchanger depends on the peculiarity of the pollutants and is inhibited by inactive walls with increasing of the specific surface. Active materials like copper only promote the oxidation of all pollutants in the low temperature region. Savings of supplemental energy about 25% are possible using process controlled auxiliary firing and combustion enthalpy of pollutants as a substitute for the supplemental energy.

In situ spectroscopic characterization of a solution-phase X-type ligand exchange at colloidal lead sulphide quantum dot surfaces

DOE PAGES

Kroupa, Daniel M.; Anderson, Nicholas C.; Castaneda, Chloe V.; ...

2016-11-07

Here, we employed quantitative NMR spectroscopy and spectrophotometric absorbance titration to study a quantum dot X-type ligand exchange reaction. We find that the exchange is highly cooperative, where at low extents of exchange the change in free energy of the reaction, Δ G XC, is ~11 kJ mol –1 while at higher extents of exchange Δ G XC saturates to ~–4 kJ mol –1. A modified Fowler binding isotherm is developed to describe the reaction.

Monitoring the spring-summer surface energy budget transition in the Gobi Desert using AVHRR GAC data. [Global Area Coverage

NASA Technical Reports Server (NTRS)

Smith, Eric A.; Reiter, Elmar R.

1986-01-01

A research program has been started in which operationally available weather satellites radiance data are used to reconstruct various properties of the diurnal surface energy budget over sites for which detailed estimates of the complete radiation, heat, and moisture exchange process are available. In this paper, preliminary analysis of the 1985 Gobi Desert summer period results is presented. The findings demonstrate various important relationships concerning the feasibility of retrieving the amplitudes of the diurnal surface energy budget processes for daytime and nighttime conditions.

Surface temperatures in New York City: Geospatial data enables the accurate prediction of radiative heat transfer.

PubMed

Ghandehari, Masoud; Emig, Thorsten; Aghamohamadnia, Milad

2018-02-02

Despite decades of research seeking to derive the urban energy budget, the dynamics of thermal exchange in the densely constructed environment is not yet well understood. Using New York City as a study site, we present a novel hybrid experimental-computational approach for a better understanding of the radiative heat transfer in complex urban environments. The aim of this work is to contribute to the calculation of the urban energy budget, particularly the stored energy. We will focus our attention on surface thermal radiation. Improved understanding of urban thermodynamics incorporating the interaction of various bodies, particularly in high rise cities, will have implications on energy conservation at the building scale, and for human health and comfort at the urban scale. The platform presented is based on longwave hyperspectral imaging of nearly 100 blocks of Manhattan, in addition to a geospatial radiosity model that describes the collective radiative heat exchange between multiple buildings. Despite assumptions in surface emissivity and thermal conductivity of buildings walls, the close comparison of temperatures derived from measurements and computations is promising. Results imply that the presented geospatial thermodynamic model of urban structures can enable accurate and high resolution analysis of instantaneous urban surface temperatures.

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.

PubMed

Wang, Yimin; Bowman, Joel M; Huang, Xinchuan

2010-09-21

We report the properties of two novel transition states of the bimolecular hydrogen exchange reaction in the water dimer, based on an ab initio water dimer potential [A. Shank et al., J. Chem. Phys. 130, 144314 (2009)]. The realism of the two transition states is assessed by comparing structures, energies, and harmonic frequencies obtained from the potential energy surface and new high-level ab initio calculations. The rate constant for the exchange is obtained using conventional transition state theory with a tunneling correction. We employ a one-dimensional approach for the tunneling calculations using a relaxed potential from the full-dimensional potential in the imaginary-frequency normal mode of the saddle point, Q(im). The accuracy of this one-dimensional approach has been shown for the ground-state tunneling splittings for H and D-transfer in malonaldehyde and for the D+H(2) reaction [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. This approach is applied to calculate the rate constant for the H(2)O+H(2)O exchange and also for H(2)O+D(2)O→2HOD. The local zero-point energy is also obtained using diffusion Monte Carlo calculations in the space of real-frequency-saddle-point normal modes, as a function of Q(im).

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

PubMed

Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

2010-08-10

Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

PubMed

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society

Heat and turbulent kinetic energy budgets for surface layer cooling induced by the passage of Hurricane Frances (2004)

NASA Astrophysics Data System (ADS)

Huang, Peisheng; Sanford, Thomas B.; Imberger, JöRg

2009-12-01

Heat and turbulent kinetic energy budgets of the ocean surface layer during the passage of Hurricane Frances were examined using a three-dimensional hydrodynamic model. In situ data obtained with the Electromagnetic-Autonomous Profiling Explorer (EM-APEX) floats were used to set up the initial conditions of the model simulation and to compare to the simulation results. The spatial heat budgets reveal that during the hurricane passage, not only the entrainment in the bottom of surface mixed layer but also the horizontal water advection were important factors determining the spatial pattern of sea surface temperature. At the free surface, the hurricane-brought precipitation contributed a negligible amount to the air-sea heat exchange, but the precipitation produced a negative buoyancy flux in the surface layer that overwhelmed the instability induced by the heat loss to the atmosphere. Integrated over the domain within 400 km of the hurricane eye on day 245.71 of 2004, the rate of heat anomaly in the surface water was estimated to be about 0.45 PW (1 PW = 1015 W), with about 20% (0.09 PW in total) of this was due to the heat exchange at the air-sea interface, and almost all the remainder (0.36 PW) was downward transported by oceanic vertical mixing. Shear production was the major source of turbulent kinetic energy amounting 88.5% of the source of turbulent kinetic energy, while the rest (11.5%) was attributed to the wind stirring at sea surface. The increase of ocean potential energy due to vertical mixing represented 7.3% of the energy deposited by wind stress.

Clouds Versus Carbon: Predicting Vegetation Roughness by Maximizing Productivity

NASA Technical Reports Server (NTRS)

Olsen, Lola M.

2004-01-01

Surface roughness is one of the dominant vegetation properties that affects land surface exchange of energy, water, carbon, and momentum with the overlying atmosphere. We hypothesize that the canopy structure of terrestrial vegetation adapts optimally to climate by maximizing productivity, leading to an optimum surface roughness. An optimum should exist because increasing values of surface roughness cause increased surface exchange, leading to increased supply of carbon dioxide for photosynthesis. At the same time, increased roughness enhances evapotranspiration and cloud cover, thereby reducing the supply of photosynthetically active radiation. We demonstrate the optimum through sensitivity simulations using a coupled dynamic vegetation-climate model for present day conditions, in which we vary the value of surface roughness for vegetated surfaces. We find that the maximum in productivity occurs at a roughness length of 2 meters, a value commonly used to describe the roughness of today's forested surfaces. The sensitivity simulations also illustrate the strong climatic impacts of vegetation roughness on the energy and water balances over land: with increasing vegetation roughness, solar radiation is reduced by up to 20 W/sq m in the global land mean, causing shifts in the energy partitioning and leading to general cooling of the surface by 1.5 K. We conclude that the roughness of vegetated surfaces can be understood as a reflection of optimum adaptation, and it is associated with substantial changes in the surface energy and water balances over land. The role of the cloud feedback in shaping the optimum underlines the importance of an integrated perspective that views vegetation and its adaptive nature as an integrated component of the Earth system.

Do the energy fluxes and surface conductance of boreal coniferous forests in Europe scale with leaf area?

PubMed

Launiainen, Samuli; Katul, Gabriel G; Kolari, Pasi; Lindroth, Anders; Lohila, Annalea; Aurela, Mika; Varlagin, Andrej; Grelle, Achim; Vesala, Timo

2016-12-01

Earth observing systems are now routinely used to infer leaf area index (LAI) given its significance in spatial aggregation of land surface fluxes. Whether LAI is an appropriate scaling parameter for daytime growing season energy budget, surface conductance (G s ), water- and light-use efficiency and surface-atmosphere coupling of European boreal coniferous forests was explored using eddy-covariance (EC) energy and CO 2 fluxes. The observed scaling relations were then explained using a biophysical multilayer soil-vegetation-atmosphere transfer model as well as by a bulk G s representation. The LAI variations significantly alter radiation regime, within-canopy microclimate, sink/source distributions of CO 2 , H 2 O and heat, and forest floor fluxes. The contribution of forest floor to ecosystem-scale energy exchange is shown to decrease asymptotically with increased LAI, as expected. Compared with other energy budget components, dry-canopy evapotranspiration (ET) was reasonably 'conservative' over the studied LAI range 0.5-7.0 m 2 m -2 . Both ET and G s experienced a minimum in the LAI range 1-2 m 2 m -2 caused by opposing nonproportional response of stomatally controlled transpiration and 'free' forest floor evaporation to changes in canopy density. The young forests had strongest coupling with the atmosphere while stomatal control of energy partitioning was strongest in relatively sparse (LAI ~2 m 2 m -2 ) pine stands growing on mineral soils. The data analysis and model results suggest that LAI may be an effective scaling parameter for net radiation and its partitioning but only in sparse stands (LAI <3 m 2 m -2 ). This finding emphasizes the significance of stand-replacing disturbances on the controls of surface energy exchange. In denser forests, any LAI dependency varies with physiological traits such as light-saturated water-use efficiency. The results suggest that incorporating species traits and site conditions are necessary when LAI is used in upscaling energy exchanges of boreal coniferous forests. © 2016 John Wiley & Sons Ltd.

The evaluation of energy efficiency of convective heat transfer surfaces in tube bundles

NASA Astrophysics Data System (ADS)

Grigoriev, B. A.; Pronin, V. A.; Salohin, V. I.; Sidenkov, D. V.

2017-11-01

When evaluating the effectiveness of the heat exchange surfaces in the main considered characteristics such as heat flow (Q, Watt), the power required for pumps (N, Watt), and surface area of heat transfer (F, m2). The most correct comparison provides a comparison “ceteris paribus”. Carried out performance comparison “ceteris paribus” in-line and staggered configurations of bundles with a circular pipes can serve as a basis for the development of physical models of flow and heat transfer in tube bundles with tubes of other geometric shapes, considering intertubular stream with attached eddies. The effect of longitudinal and transverse steps of the pipes on the energy efficiency of different configurations would take into account by mean of physical relations between the structure of shell side flow with attached eddies and intensity of transfer processes of heat and momentum. With the aim of energy-efficient placement of tubes, such an approach opens up great opportunities for the synthesis of a plurality of tubular heat exchange surfaces, in particular, the layout of the twisted and in-line-diffuser type with a drop-shaped pipes.

Eddy covariance measurement of the spatial heterogeneity of surface energy exchanges over Heron Reef, Great Barrier Reef, Australia

NASA Astrophysics Data System (ADS)

MacKellar, M.; McGowan, H. A.; Phinn, S. R.

2011-12-01

Coral reefs cover 2.8 to 6.0 x 105 km2 of the Earth's surface and are warm, shallow regions that are believed to contribute enhanced sensible and latent heat to the atmosphere, relative to the surrounding ocean. To predict the impact of climate variability on coral reefs and their weather and climate including cloud, winds, rainfall patterns and cyclone genesis, accurate parameterisation of air-sea energy exchanges over coral reefs is essential. This is also important for the parameterisation and validation of regional to global scale forecast models to improve prediction of tropical and sub-tropical marine and coastal weather. Eddy covariance measurements of air-sea fluxes over coral reefs are rare due to the complexities of installing instrumentation over shallow, tidal water. Consequently, measurements of radiation and turbulent flux data for coral reefs have been captured remotely (satellite data) or via single measurement sites downwind of coral reefs (e.g. terrestrial or shipboard instrumentation). The resolution of such measurements and those that have been made at single locations on reefs may not capture the spatial heterogeneity of surface-atmosphere energy exchanges due to the different geomorphic and biological zones on coral reefs. Accordingly, the heterogeneity of coral reefs with regard to substrate, benthic communities and hydrodynamic processes are not considered in the characterization of the surface radiation energy flux transfers across the water-atmosphere interface. In this paper we present a unique dataset of concurrent in situ eddy covariance measurements made on instrumented pontoons of the surface energy balance over different geomorphic zones of a coral reef (shallow reef flat, shallow and deep lagoons). Significant differences in radiation transfers and air-sea turbulent flux exchanges over the reef were highlighted, with higher Bowen ratios over the shallow reef flat. Increasing wind speed was shown to increase flux divergence between sites to the extent that under unstable, south-easterly Trade Winds the net flux of heat was positive and negative over different geomorphic zones. The surface drag coefficient ranged from 1 to 2.5 x 10-3, with no significant difference between sites. Results highlight the spatial variation of air-sea energetics across a lagoonal platform reef in response to local meteorology, hydrodynamics and benthic/substrate cover.

Cooling field and ion-beam bombardment effects on exchange bias behavior in NiFe/(Ni,Fe)O bilayers.

PubMed

Lin, K W; Wei, M R; Guo, J Y

2009-03-01

The dependence of the cooling field and the ion-beam bombardment on the exchange bias effects in NiFe/(Ni,Fe)O bilayers were investigated. The positive exchange bias was found in the zero-field-cooled (ZFC) process whereas a negative exchange bias occurred in the FC process. The increased exchange field, H(ex) with increasing (Ni,Fe)O thicknesses indicates the thicker the AF (Ni,Fe)O, the stronger the exchange coupling between the NiFe layer and the (Ni,Fe)O layer. In addition, the dependence of the H(ex) (ZFC vs. FC) on the (Ni,Fe)O thicknesses reflects the competition between the applied magnetic field and the (Ni,Fe)O surface layer exchange coupled to the NiFe layer. Further, an unusual oscillating exchange bias was observed in NiFe/(Ni,Fe)O bilayers that results from the surface of the (Ni,Fe)O layer being bombarded with different Ar-ion energies using End-Hall deposition voltages (V(EH)) from 0 to 150 V. The behavior of the H(ex) and the H(c) with the V(EH) is attributed to the surface spin reorientation that is due to moderate ion-beam bombardment effects on the surface of the (Ni,Fe)O layer. Whether the (Ni,Fe)O antiferromagnetic spins are coupled to the NiFe moments antiferromagnetically or ferromagnetically changes the sign of the exchange bias.

Automated methodology for selecting hot and cold pixel for remote sensing based evapotranspiration mapping

USDA-ARS?s Scientific Manuscript database

Surface energy fluxes, especially the latent heat flux from evapotranspiration (ET), determine exchanges of energy and mass between the hydrosphere, atmosphere, and biosphere. There are numerous remote sensing-based energy balance approaches such as METRIC and SEBAL that use hot and cold pixels from...

Investigation of the influence of atmospheric stability and turbulence on land-atmosphere exchange

NASA Astrophysics Data System (ADS)

Osibanjo, O.; Holmes, H.

2015-12-01

Surface energy fluxes are exchanged between the surface of the earth and the atmosphere and impact weather, climate, and air quality. The radiation from the sun triggers the surface-atmosphere interaction during the day as heat is transmitted to the surface and the surface heats the air directly above generating wind (i.e., thermal turbulence) that transports heat, moisture, and momentum in the atmospheric boundary layer (ABL). This process is impacted by greenhouse gasses (i.e., water vapor, carbon dioxide and other trace gases) that absorb heat emitted by the earth's surface. The concentrations of atmospheric greenhouse gasses are increasing leading to changes in ABL dynamics as a result of the changing surface energy balance. The ABL processes are important to characterize because they are difficult to parameterize in global and regional scale atmospheric models. Empirical data can be collected using eddy covariance micrometeorological methods to measure turbulent fluxes (e.g., sensible heat, moisture, and CO2) and quantify the exchange between the surface and the atmosphere. The objective of this work is to calculate surface fluxes using observational data collected during one week in September 2014 from a monitoring site in Echo, Oregon. The site is located in the Columbia Basin with rolling terrain, irrigated farmland, and over 100 wind turbines. The 10m tower was placed in a small valley depression to isolate nighttime cold air pools. This work will present observations of momentum, sensible heat, moisture, and carbon dioxide fluxes from data collected at a sampling frequency of 10Hz at four heights. Atmospheric stability is determined using Monin-Obukov length and flux Richardson number, and the impact of stability on surface-atmosphere exchange is investigated. This work will provide a better understanding of surface fluxes and mixing, particularly during stable ABL periods, and the results can be used to compare with numerical models.

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Partridge, Harry; Kwak, Dochan (Technical Monitor)

2002-01-01

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Confer, L.; Kramer, K.L.

A condensing type heat exchanger operating at Henkel Corporation's plant in Kankakee, IL, has enabled the plant to save $400,000 in energy costs within the first 22 months of operation, recouping the initial capital investment for the unit within that time frame. The heat exchanger enables the plant to accomplish what historically was considered taboo - to cool boiler stack gas down to 130/sup 0/F, below the dew point, and thus recover both sensible and latent heat from the gas. Traditionally, moisture could not be squeezed out of stack gas below the recommended temperature of 250/sup 0/F because the stackmore » gas close to the heat exchanger tubes would approach the dew point, condense and attack metal surfaces. The condensing type heat exchanger can withstand corrosive conditions, however, because all wetted surfaces on the flue side of the shell and copper-nickel tube design are protected with an extruded Teflon fluorocarbon resin covering (not coating). The waste heat recovery system was installed over a two-month period in 1985. Performance has been above expectations with greater energy savings than originally projected. The amount of operator attention required is minimal.« less

Tensile Lattice Strain Accelerates Oxygen Surface Exchange and Diffusion in La1–xSrxCoO3−δ Thin Films

PubMed Central

2013-01-01

The influence of lattice strain on the oxygen exchange kinetics and diffusion in oxides was investigated on (100) epitaxial La1–xSrxCoO3−δ (LSC) thin films grown by pulsed laser deposition. Planar tensile and compressively strained LSC films were obtained on single-crystalline SrTiO3 and LaAlO3. 18O isotope exchange depth profiling with ToF-SIMS was employed to simultaneously measure the tracer surface exchange coefficient k* and the tracer diffusion coefficient D* in the temperature range 280–475 °C. In accordance with recent theoretical findings, much faster surface exchange (∼4 times) and diffusion (∼10 times) were observed for the tensile strained films compared to the compressively strained films in the entire temperature range. The same strain effect—tensile strain leading to higher k* and D*—was found for different LSC compositions (x = 0.2 and x = 0.4) and for surface-etched films. The temperature dependence of k* and D* is discussed with respect to the contributions of strain states, formation enthalpy of oxygen vacancies, and vacancy mobility at different temperatures. Our findings point toward the control of oxygen surface exchange and diffusion kinetics by means of lattice strain in existing mixed conducting oxides for energy conversion applications. PMID:23527691

Experimental investigation and numerical simulation of a copper micro-channel heat exchanger with HFE-7200 working fluid

NASA Astrophysics Data System (ADS)

Borquist, Eric

Ever increasing cost and consumption of global energy resources has inspired the development of energy harvesting techniques which increase system efficiency, sustainability, and environmental impact by using waste energy otherwise lost to the surroundings. As part of a larger effort to produce a multi-energy source prototype, this study focused on the fabrication and testing of a waste heat recovery micro-channel heat exchanger. Reducing cost and facility requirements were a priority for potential industry and commercial adoption of such energy harvesting devices. During development of the micro-channel heat exchanger, a new fabrication process using mature technologies was created that reduced cost, time, and required equipment. Testing involved filling the micro-channel heat exchanger with 3MTM NovecTM HFE-7200 working fluid. The working fluid was chosen for appropriate physical and environmental properties for the prototypes intended application. Using a dry heat exchanger as the baseline, the addition of the working fluid proved advantageous by increasing energy output by 8% while decreasing overall device temperatures. Upon successful experimental testing of the physical device, internal operation was determined based on implementation of the lattice Boltzmann method, a physics-based statistical method that actively tracked the phase change occurring in a simulated micro-channel. The simulation demonstrated three primary areas of phase change occurring, surfaces adjacent to where the heat source and heat sink were located and the bulk vapor-liquid interface, which agreed with initial device design intentions. Condensation film thickness grew to 5microm over the time interval, while the bulk interface tracked from initial 12microm from the lid to 20microm from the lid. Surface tension effects dominating vapor pressure kept the liquid near the heat source; however, the temperature and pressure VLE data suggested vapor interface growth from the heated surface to 5microm above the heated copper plate. Reinforcing the simulation results, including location and movement of phase interfaces, was accomplished through a thorough ten dimensionless number analyses. These specialized ratios indicated dominant fluid and heat transfer behavior including phase change conditions. Thus, fabrication and empirical results for the heat energy harvesting prototype were successful and computational modeling provided understanding of applicable internal system behavior.

The surface latent heat flux anomalies related to major earthquake

NASA Astrophysics Data System (ADS)

Jing, Feng; Shen, Xuhui; Kang, Chunli; Xiong, Pan; Hong, Shunying

2011-12-01

SLHF (Surface Latent Heat Flux) is an atmospheric parameter, which can describe the heat released by phase changes and dependent on meteorological parameters such as surface temperature, relative humidity, wind speed etc. There is a sharp difference between the ocean surface and the land surface. Recently, many studies related to the SLHF anomalies prior to earthquakes have been developed. It has been shown that the energy exchange enhanced between coastal surface and atmosphere prior to earthquakes can increase the rate of the water-heat exchange, which will lead to an obviously increases in SLHF. In this paper, two earthquakes in 2010 (Haiti earthquake and southwest of Sumatra in Indonesia earthquake) have been analyzed using SLHF data by STD (standard deviation) threshold method. It is shows that the SLHF anomaly may occur in interpolate earthquakes or intraplate earthquakes and coastal earthquakes or island earthquakes. And the SLHF anomalies usually appear 5-6 days prior to an earthquake, then disappear quickly after the event. The process of anomaly evolution to a certain extent reflects a dynamic energy change process about earthquake preparation, that is, weak-strong-weak-disappeared.

Dynamical significance of tides over the Bay of Bengal

NASA Astrophysics Data System (ADS)

Bhagawati, Chirantan; Pandey, Suchita; Dandapat, Sumit; Chakraborty, Arun

2018-06-01

Tides play a significant role in the ocean surface circulations and vertical mixing thereby influencing the Sea Surface Temperatures (SST) as well. This, in turn, plays an important role in the global circulation when used as a lower boundary condition in a global atmospheric general circulation model. Therefore in the present study, the dynamics of tides over the Bay of Bengal (BoB) is investigated through numerical simulations using a high resolution (1/12°) Regional Ocean Modeling System (ROMS). Based on statistical analysis it is observed that incorporation of explicit tidal forcing improves the model performance in simulating the basin averaged monthly surface circulation features by 64% compared to the simulation without tides. The model simulates also Mixed Layer Depth (MLD) and SST realistically. The energy exchange between tidal oscillations and eddies leads to redistribution of surface kinetic energy density with a net decrease of 0.012 J m-3 in the western Bay and a net increase of 0.007 J m-3 in the eastern Bay. The tidal forcing also affects the potential energy anomaly and vertical mixing thereby leading to a fall in monthly MLD over the BoB. The mixing due to tides leads to a subsequent reduction in monthly SST and a corresponding reduction in surface heat exchange. These results from the numerical simulation using ROMS reveal that tides have a significant influence over the air-sea heat exchange which is the most important parameter for prediction of Tropical Cyclone frequency and its future variability over the BoB.

Thermal remote sensing: theory, sensors, and applications

USDA-ARS?s Scientific Manuscript database

Applications of thermal infrared remote sensing for Earth science research are both varied and wide in scope. They range from understanding thermal energy responses that drive land-atmosphere energy exchanges in the hydrologic cycle, to measurement of dielectric surface properties for snow, ice, an...

Tropical Ocean and Global Atmosphere (TOGA) heat exchange project: A summary report

NASA Technical Reports Server (NTRS)

Liu, W. T.; Niiler, P. P.

1985-01-01

A pilot data center to compute ocean atmosphere heat exchange over the tropical ocean is prposed at the Jet Propulsion Laboratory (JPL) in response to the scientific needs of the Tropical Ocean and Global Atmosphere (TOGA) Program. Optimal methods will be used to estimate sea surface temperature (SET), surface wind speed, and humidity from spaceborne observations. A monthly summary of these parameters will be used to compute ocean atmosphere latent heat exchanges. Monthly fields of surface heat flux over tropical oceans will be constructed using estimations of latent heat exchanges and short wave radiation from satellite data. Verification of all satellite data sets with in situ measurements at a few locations will be provided. The data center will be an experimental active archive where the quality and quantity of data required for TOGA flux computation are managed. The center is essential to facilitate the construction of composite data sets from global measurements taken from different sensors on various satellites. It will provide efficient utilization and easy access to the large volume of satellite data available for studies of ocean atmosphere energy exchanges.

Proton transfer pathways, energy landscape, and kinetics in creatine-water systems.

PubMed

Ivchenko, Olga; Whittleston, Chris S; Carr, Joanne M; Imhof, Petra; Goerke, Steffen; Bachert, Peter; Wales, David J

2014-02-27

We study the exchange processes of the metabolite creatine, which is present in both tumorous and normal tissues and has NH2 and NH groups that can transfer protons to water. Creatine produces chemical exchange saturation transfer (CEST) contrast in magnetic resonance imaging (MRI). The proton transfer pathway from zwitterionic creatine to water is examined using a kinetic transition network constructed from the discrete path sampling approach and an approximate quantum-chemical energy function, employing the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. The resulting potential energy surface is visualized by constructing disconnectivity graphs. The energy landscape consists of two distinct regions corresponding to the zwitterionic creatine structures and deprotonated creatine. The activation energy that characterizes the proton transfer from the creatine NH2 group to water was determined from an Arrhenius fit of rate constants as a function of temperature, obtained from harmonic transition state theory. The result is in reasonable agreement with values obtained in water exchange spectroscopy (WEX) experiments.

Air-sea heat exchange, an element of the water cycle

NASA Technical Reports Server (NTRS)

Chahine, M. T.

1984-01-01

The distribution and variation of water vapor, clouds and precipitation are examined. Principal driving forces for these distributions are energy exchange and evaporation at the air-sea interface, which are also important elements of air-sea interaction studies. The overall aim of air-sea interaction studies is to quantitatively determine mass, momentum and energy fluxes, with the goal of understanding the mechanisms controlling them. The results of general circulation simulations indicate that the atmosphere in mid-latitudes responds to changes in the oceanic surface conditions in the tropics. This correlation reflects the strong interaction between tropical and mid-latitude conditions caused by the transport of heat and momentum from the tropics. Studies of air-sea exchanges involve a large number of physica, chemical and dynamical processes including heat flux, radiation, sea-surface temperature, precipitation, winds and ocean currents. The fluxes of latent heat are studied and the potential use of satellite data in determining them evaluated. Alternative ways of inferring heat fluxes will be considered.

Level-energy-dependent mean velocities of excited tungsten atoms sputtered by krypton-ion bombardment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nogami, Keisuke; Sakai, Yasuhiro; Mineta, Shota

2015-11-15

Visible emission spectra were acquired from neutral atoms sputtered by 35–60 keV Kr{sup +} ions from a polycrystalline tungsten surface. Mean velocities of excited tungsten atoms in seven different 6p states were also obtained via the dependence of photon intensities on the distance from the surface. The average velocities parallel to the surface normal varied by factors of 2–4 for atoms in the different 6p energy levels. However, they were almost independent of the incident ion kinetic energy. The 6p-level energy dependence indicated that the velocities of the excited atoms were determined by inelastic processes that involve resonant charge exchange.

Parameterizing atmosphere-land surface exchange for climate models with satellite data: A case study for the Southern Great Plains CART site

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, W.

High-resolution satellite data provide detailed, quantitative descriptions of land surface characteristics over large areas so that objective scale linkage becomes feasible. With the aid of satellite data, Sellers et al. and Wood and Lakshmi examined the linearity of processes scaled up from 30 m to 15 km. If the phenomenon is scale invariant, then the aggregated value of a function or flux is equivalent to the function computed from aggregated values of controlling variables. The linear relation may be realistic for limited land areas having no large surface contrasts to cause significant horizontal exchange. However, for areas with sharp surfacemore » contrasts, horizontal exchange and different dynamics in the atmospheric boundary may induce nonlinear interactions, such as at interfaces of land-water, forest-farm land, and irrigated crops-desert steppe. The linear approach, however, represents the simplest scenario, and is useful for developing an effective scheme for incorporating subgrid land surface processes into large-scale models. Our studies focus on coupling satellite data and ground measurements with a satellite-data-driven land surface model to parameterize surface fluxes for large-scale climate models. In this case study, we used surface spectral reflectance data from satellite remote sensing to characterize spatial and temporal changes in vegetation and associated surface parameters in an area of about 350 {times} 400 km covering the southern Great Plains (SGP) Cloud and Radiation Testbed (CART) site of the US Department of Energy`s Atmospheric Radiation Measurement (ARM) Program.« less

Using magnetic charge to understand soft-magnetic materials

NASA Astrophysics Data System (ADS)

Arrott, Anthony S.; Templeton, Terry L.

2018-04-01

This is an overview of what the Landau-Lifshitz-Gilbert equations are doing in soft-magnetic materials with dimensions large compared to the exchange length. The surface magnetic charges try to cancel applied magnetic fields inside the soft magnetic material. The exchange energy tries to reach a minimum while meeting the boundary conditions set by the magnetic charges by using magnetization patterns that have a curl but no divergence. It can almost do this, but it still pays to add some divergence to further lower the exchange energy. There are then both positively and negatively charged regions in the bulk. The unlike charges attract one another, but do not annihilate because they are paid for by the reduction in exchange energy. The micromagnetics of soft magnetic materials is about how those charges rearrange themselves. The topology of magnetic charge distributions presents challenges for mathematicians. No one guessed that they like to form helical patterns of extended multiples of charge density.

Ab initio state-specific N2 + O dissociation and exchange modeling for molecular simulations

NASA Astrophysics Data System (ADS)

Luo, Han; Kulakhmetov, Marat; Alexeenko, Alina

2017-02-01

Quasi-classical trajectory (QCT) calculations are used in this work to calculate state-specific N2(X1Σ ) +O(3P ) →2 N(4S ) +O(3P ) dissociation and N2(X1Σ ) +O(3P ) →NO(X2Π ) +N(4S ) exchange cross sections and rates based on the 13A″ and 13A' ab initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545-2556 (2003)]. The calculations consider translational energies up to 23 eV and temperatures between 1000 K and 20 000 K. Vibrational favoring is observed for dissociation reaction at the whole range of collision energies and for exchange reaction around the dissociation limit. For the same collision energy, cross sections for v = 30 are 4 to 6 times larger than those for the ground state. The exchange reaction has an effective activation energy that is dependent on the initial rovibrational level, which is different from dissociation reaction. In addition, the exchange cross sections have a maximum when the total collision energy (TCE) approaches dissociation energy. The calculations are used to generate compact QCT-derived state-specific dissociation (QCT-SSD) and QCT-derived state-specific exchange (QCT-SSE) models, which describe over 1 × 106 cross sections with about 150 model parameters. The models can be used directly within direct simulation Monte Carlo and computational fluid dynamics simulations. Rate constants predicted by the new models are compared to the experimental measurements, direct QCT calculations and predictions by other models that include: TCE model, Bose-Candler QCT-based exchange model, Macheret-Fridman dissociation model, Macheret's exchange model, and Park's two-temperature model. The new models match QCT-calculated and experimental rates within 30% under nonequilibrium conditions while other models under predict by over an order of magnitude under vibrationally-cold conditions.

Surface energy fluxes at Central Florida during the convection and precipitation electrification experiment

NASA Technical Reports Server (NTRS)

Nie, D.; Demetriades-Shah, T. D.; Kanemasu, E. T.

1993-01-01

One of the objectives of CaPE is to better understand the convective process in central and south Florida during the warm season. The energy and moisture exchanges between the surface and the atmosphere are closely related to this process. Some recent studies have shown that the surface energy balance plays an important role in the climatic fields (Shukla and Mintz, 1982; Sud and Smith, 1985; Sato et. al, 1989). Surface energy fluxes and related surface processes such as evapotranspiration and sensible heat transfer directly effect the temperature, humidity, cloud formation and precipitation. For example, mesoscale circulation around a discontinuity in vegetation type were shown to be stronger with wet soil than with dry soil using an evapotranspiration model (Pinty et. al, 1989). In order to better describe the processes in the atmosphere at various scales and improve our ability of modeling and predicting weather related events, it is crucial to understand the mechanism of surface energy transfer in relation to atmospheric events. Surface energy flux measurements are required to fully understand the interactions between the atmosphere and the surface.

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

NASA Technical Reports Server (NTRS)

Ratliff, A. W.

1979-01-01

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Modeling runoff generation in a small snow-dominated mountainous catchment

USDA-ARS?s Scientific Manuscript database

Snowmelt in mountainous areas is an important contributor to river water flows in the western United States. We developed a distributed model that calculates solar radiation, canopy energy balance, surface energy balance, snow pack dynamics, soil water flow, snow–soil–bedrock heat exchange, soil wat...

The Modelling Analysis of the Response of Convective Transport of Energy and Water to Multiscale Surface Heterogeneity over Tibetan Plateau

NASA Astrophysics Data System (ADS)

SUN, G.; Hu, Z.; Ma, Y.; Ma, W.

2017-12-01

The land-atmospheric interactions over a heterogeneous surface is a tricky issue for accurately understanding the energy-water exchanges between land surface and atmosphere. We investigate the vertical transport of energy and water over a heterogeneous land surface in Tibetan Plateau during the evolution of the convective boundary layer using large eddy simulation (WRF_LES). The surface heterogeneity is created according to remote sensing images from high spatial resolution LandSat ETM+ images. The PBL characteristics over a heterogeneous surface are analyzed in terms of secondary circulations under different background wind conditions based on the horizontal and vertical distribution and evolution of wind. The characteristics of vertical transport of energy and heat over a heterogeneous surface are analyzed in terms of the horizontal distribution as well as temporal evolution of sensible and latent heat fluxes at different heights under different wind conditions on basis of the simulated results from WRF_LES. The characteristics of the heat and water transported into the free atmosphere from surface are also analyzed and quantified according to the simulated results from WRF_LES. The convective transport of energy and water are analyzed according to horizontal and vertical distributions of potential temperature and vapor under different background wind conditions. With the analysis based on the WRF_LES simulation, the performance of PBL schemes of mesoscale simulation (WRF_meso) is evaluated. The comparison between horizontal distribution of vertical fluxes and domain-averaged vertical fluxes of the energy and water in the free atmosphere is used to evaluate the performance of PBL schemes of WRF_meso in the simulation of vertical exchange of energy and water. This is an important variable because only the energy and water transported into free atmosphere is able to influence the regional and even global climate. This work would will be of great significance not only for understanding the land atmosphere interactions over a heterogeneous surface by evaluating and improving the performance PBL schemes in WRF-meso, but also for the understanding the profound effect of Tibetan Plateau on the regional and global climate.

Net ecosystem exchange and energy fluxes measured with the eddy covariance technique in a western Siberian bog

NASA Astrophysics Data System (ADS)

Alekseychik, Pavel; Mammarella, Ivan; Karpov, Dmitry; Dengel, Sigrid; Terentieva, Irina; Sabrekov, Alexander; Glagolev, Mikhail; Lapshina, Elena

2017-08-01

Very few studies of ecosystem-atmosphere exchange involving eddy covariance data have been conducted in Siberia, with none in the western Siberian middle taiga. This work provides the first estimates of carbon dioxide (CO2) and energy budgets in a typical bog of the western Siberian middle taiga based on May-August measurements in 2015. The footprint of measured fluxes consisted of a homogeneous mixture of tree-covered ridges and hollows with the vegetation represented by typical sedges and shrubs. Generally, the surface exchange rates resembled those of pine-covered bogs elsewhere. The surface energy balance closure approached 100 %. Net CO2 uptake was comparatively high, summing up to 202 gC m-2 for the four measurement months, while the Bowen ratio was seasonally stable at 28 %. The ecosystem turned into a net CO2 source during several front passage events in June and July. The periods of heavy rain helped keep the water table at a sustainably high level, preventing a usual drawdown in summer. However, because of the cloudy and rainy weather, the observed fluxes might rather represent the special weather conditions of 2015 than their typical magnitudes.

Antiferromagnetic MnN layer on the MnGa(001) surface

NASA Astrophysics Data System (ADS)

Guerrero-Sánchez, J.; Takeuchi, Noboru

2016-12-01

Spin polarized first principles total energy calculations have been applied to study the stability and magnetic properties of the MnGa(001) surface and the formation of a topmost MnN layer with the deposit of nitrogen. Before nitrogen adsorption, surface formation energies show a stable gallium terminated ferromagnetic surface. After incorporation of nitrogen atoms, the antiferromagnetic manganese terminated surface becomes stable due to the formation of a MnN layer (Mn-N bonding at the surface). Spin density distribution shows a ferromagnetic/antiferromagnetic arrangement in the first surface layers. This thermodynamically stable structure may be exploited to growth MnGa/MnN magnetic heterostructures as well as to look for exchange biased systems.

Role of subsurface physics in the assimilation of surface soil moisture observations

USDA-ARS?s Scientific Manuscript database

Soil moisture controls the exchange of water and energy between the land surface and the atmosphere and exhibits memory that may be useful for climate prediction at monthly time scales. Though spatially distributed observations of soil moisture are increasingly becoming available from remotely sense...

Synthesis of erbium,ytterbium-doped hexagonal phase sodium yttrium fluoride nanoparticles and application to ligand exchange and energy transfer studies

NASA Astrophysics Data System (ADS)

Goel, Vishya

Nanoparticles containing rare earth ions have the ability to absorb and convert infrared light into visible light. The purpose of this work is to synthesize rare earth ion-doped NaYF4 nanoparticles in their most efficient form, the hexagonal phase. These nanoparticles are then used in ligand exchange and energy transfer studies. The synthesis procedure produces gram scale quantities of nanoparticles. Such a scale is important for reproducibility and application of these materials. Oleylamine-capped NaYF4 nanoparticles were synthesized and were doped with 2 % Er3+ and 20 % Yb3+ using a thermal decomposition method. The procedure was optimized in terms of precursor concentration and injection rate. The samples were characterized using photoluminescence spectroscopy, transmission electron microscopy, and X-ray diffraction. Photoluminescence spectra were collected using infrared excitation (980 nm). Control of the temperature and injection resulted in 15 nm (diameter) hexagonal phase NaYF4:Er3+,Yb3+ nanoparticles capped with oleylamine. The nanoparticles exhibited bright emission in the red (640 nm) and green (540 nm) portions of the visible spectrum. The surface of the nanoparticles was modified with decanoic acid, dodecanedioic acid, or dodecane sulfonic acid using a ligand exchange reaction. Energy transfer was studied from the oleylamine-capped nanoparticles to the fluorophores Nile Red, 4-(dicyanomethylene)-2-t-butyl-6(1,1,7,7-tetramethyljulolidyl-9-enyl)-4H-pyran, and poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylene vinylene). Successful surface ligand exchange was achieved and the preliminary exploration of upconverting nanoparticles as an energy transfer donor was performed.

Why surface chemistry matters for QD–QD resonance energy transfer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoffman, Jacob B.; Alam, Rabeka; Kamat, Prashant V.

Resonance energy transfer (RET) has been shown to occur in films of semiconductor quantum dots (QDs) with variation in QD composition and size. When coupled with charge carrier transfer, RET could provide a complementary strategy for light harvesting in QD based solid state photovoltaic devices. Due to a direct dependence on the optical properties of the donor and acceptor, QD surface chemistry plays a drastic role in determining the efficiency of RET. Here, the impact of QD surface chemistry on RET in QD films was investigated using a pair of different sized CdSe QDs spin-cast onto a glass substrate. Themore » effects of QD surface passivation on RET were studied by removing surface ligands through QD washing and adding an insulating ZnS shell. In addition, QD films were subjected to solid state ligand exchanges with thiolated ligands in order to mimic a layer-by-layer deposition method commonly used in the construction of QD photovoltaics. These solid state ligand exchanges exhibit drastic quenching of RET in the films. As a result, these experiments highlight the importance of understanding surface chemistry when designing photovoltaics that utilize RET.« less

Why surface chemistry matters for QD–QD resonance energy transfer

DOE PAGES

Hoffman, Jacob B.; Alam, Rabeka; Kamat, Prashant V.

2017-01-12

Resonance energy transfer (RET) has been shown to occur in films of semiconductor quantum dots (QDs) with variation in QD composition and size. When coupled with charge carrier transfer, RET could provide a complementary strategy for light harvesting in QD based solid state photovoltaic devices. Due to a direct dependence on the optical properties of the donor and acceptor, QD surface chemistry plays a drastic role in determining the efficiency of RET. Here, the impact of QD surface chemistry on RET in QD films was investigated using a pair of different sized CdSe QDs spin-cast onto a glass substrate. Themore » effects of QD surface passivation on RET were studied by removing surface ligands through QD washing and adding an insulating ZnS shell. In addition, QD films were subjected to solid state ligand exchanges with thiolated ligands in order to mimic a layer-by-layer deposition method commonly used in the construction of QD photovoltaics. These solid state ligand exchanges exhibit drastic quenching of RET in the films. As a result, these experiments highlight the importance of understanding surface chemistry when designing photovoltaics that utilize RET.« less

Application of Monte Carlo techniques to transient thermal modeling of cavity radiometers having diffuse-specular surfaces

NASA Technical Reports Server (NTRS)

Mahan, J. R.; Eskin, L. D.

1981-01-01

A viable alternative to the net exchange method of radiative analysis which is equally applicable to diffuse and diffuse-specular enclosures is presented. It is particularly more advantageous to use than the net exchange method in the case of a transient thermal analysis involving conduction and storage of energy as well as radiative exchange. A new quantity, called the distribution factor is defined which replaces the angle factor and the configuration factor. Once obtained, the array of distribution factors for an ensemble of surface elements which define an enclosure permits the instantaneous net radiative heat fluxes to all of the surfaces to be computed directly in terms of the known surface temperatures at that instant. The formulation of the thermal model is described, as is the determination of distribution factors by application of a Monte Carlo analysis. The results show that when fewer than 10,000 packets are emitted, an unsatisfactory approximation for the distribution factors is obtained, but that 10,000 packets is sufficient.

Adsorption and Exchange Kinetics of Hydrophilic and Hydrophobic Phosphorus Ligands on Gold Surface

NASA Astrophysics Data System (ADS)

Zhuge, X. Q.; Bian, Z. C.; Luo, Z. H.; Mu, Y. Y.; Luo, K.

2017-02-01

The adsorption kinetics process of hydrophobic ligand (triphenylphosphine, PPh3) and hydrophilic ligand (tris(hydroxymethyl)phosphine oxide, THPO) on the surface of gold electrode were estimated by using electrical double layer capacitance (EDLC). Results showed that the adsorption process of both ligands included fast and slow adsorption processes, and the fast adsorption process could fit the first order kinetic equation of Langmuir adsorption isotherm. During the slow adsorption process, the surface coverage (θ) of PPh3 was higher than that of THPO due to the larger adsorption kinetic constant of PPh3 than that of THPO, which implied that PPh3 could replace THPO on the gold electrode. The exchange process of both ligands on the surface of gold electrode proved that PPh3 take the place of THPO by testing the variation of EDLC which promote the preparation of Janus gold, and the theoretic simulation explained the reason of ligands exchange from the respect of energy..

Do we understand the temperature profile of air-water interface?

NASA Astrophysics Data System (ADS)

Solcerova, A.; van Emmerik, T. H. M.; Uittenbogaard, R.; van de Ven, F. H. M.; Van De Giesen, N.

2017-12-01

Lakes and reservoirs exchange energy with the atmosphere through long-wave radiation and turbulent heat fluxes. Calculation of those fluxes often depend on the surface temperature. Several recent studies used high resolution Distributed Temperature Sensing (DTS) to measure the temperature of air-water interface. We present results of three of such studies conducted on three different locations with three different climates (Ghana, Israel, The Netherland). Measurements from all presented studies show a distinct temperature drop close to the water surface during daytime. We provide several possible explanations for existence of such deviation of temperature, and discuss the plausibility of each. Explaining the measured temperature drop is crucial for a better understanding of the energy balance of lake surface, and estimation of the surface energy balance.

Turbulent water vapor exchanges and two source energy balance model estimated fluxes of heterogeneous vineyard canopies

NASA Astrophysics Data System (ADS)

Los, S.; Hipps, L.; Alfieri, J. G.; Prueger, J. H.; Kustas, W. P.

2017-12-01

Agriculture in semi-arid regions is globally facing increasing stress on water resources. Hence, knowledge of water used in irrigated crops is essential for water resource management. However, quantifying spatial and temporal distribution of evapotranspiration (ET) has proven difficult because of the inherent complexities involved. Understanding of the complex biophysical relationships that govern ET is incomplete, particularly for heterogeneous vegetation. The USDA-ARS is developing a remotely-sensed ET modeling system that utilizes a two-source energy balance (TSEB) model capable of simulating turbulent water and energy exchange from measurements of radiometric land surface temperature. The modeling system has been tested over a number of vegetated surfaces and is currently being validated for vineyard sites in the Central Valley of California through the Grape Remote sensing Atmospheric Profiling & Evapotranspiration eXperiment (GRAPEX). The highly variable, elevated canopy structure and semi-arid climatic conditions of these sites give the opportunity to gain knowledge of both turbulent exchange processes and the TSEB model's ability to simulate turbulent fluxes for heterogeneous vegetation. Analyzed are fast-response (20 Hz) 3-D velocity, temperature, and humidity measurements gathered over 4 years at two vineyard sites. These data were collected at a height of 5 m, within the surface layer but above the canopy, and at 1.5 m, below the canopy top. Power spectra and cross-spectra are used to study behavior of turbulent water vapor exchanges and coupling between the canopy layer and surface layer under various atmospheric conditions. Frequent light winds and unstable daytime conditions, combined with the complicated canopy structure, often induce intermittent and episodic turbulence transport. This resulted in a modal behavior alternating between periods of more continuous canopy venting and periods where water vapor fluxes are dominated by transient, low frequency events. Aerodynamic resistances derived by the TSEB model are examined, and modeled fluxes of water and energy are compared to measured values for various conditions. Efforts to characterize periods of intermittent behavior are presented and particular attention to model performance is given to these intermittent periods.

On the relationship between the specific heat enhancement of salt-based nanofluids and the ionic exchange capacity of nanoparticles.

PubMed

Mondragón, Rosa; Juliá, J Enrique; Cabedo, Luis; Navarrete, Nuria

2018-05-14

Nanoparticles have been used in thermal applications to increase the specific heat of the molten salts used in Concentrated Solar Power plants for thermal energy storage. Although several mechanisms for abnormal enhancement have been proposed, they are still being investigated and more research is necessary. However, this nanoparticle-salt interaction can also be found in chemical applications in which nanoparticles have proved suitable to be used as an adsorbent for nitrate removal given their high specific surface, reactivity and ionic exchange capacity. In this work, the ionic exchange capacity mechanism for the nanoparticles functionalization phenomenon was evaluated. The ionic exchange capacity of silica and alumina nanoparticles dispersed in lithium, sodium and potassium nitrates was measured. Fourier-transform infrared spectroscopy tests confirmed the adsorption of nitrate ions on the nanoparticle surface. A relationship between the ionic exchange capacity of nanoparticles and the specific heat enhancement of doped molten salts was proposed for the first time.

Investigation and optimization of the depth of flue gas heat recovery in surface heat exchangers

NASA Astrophysics Data System (ADS)

Bespalov, V. V.; Bespalov, V. I.; Melnikov, D. V.

2017-09-01

Economic issues associated with designing deep flue gas heat recovery units for natural gas-fired boilers are examined. The governing parameter affecting the performance and cost of surface-type condensing heat recovery heat exchangers is the heat transfer surface area. When firing natural gas, the heat recovery depth depends on the flue gas temperature at the condenser outlet and determines the amount of condensed water vapor. The effect of the outlet flue gas temperature in a heat recovery heat exchanger on the additionally recovered heat power is studied. A correlation has been derived enabling one to determine the best heat recovery depth (or the final cooling temperature) maximizing the anticipated reduced annual profit of a power enterprise from implementation of energy-saving measures. Results of optimization are presented for a surface-type condensing gas-air plate heat recovery heat exchanger for the climatic conditions and the economic situation in Tomsk. The predictions demonstrate that it is economically feasible to design similar heat recovery heat exchangers for a flue gas outlet temperature of 10°C. In this case, the payback period for the investment in the heat recovery heat exchanger will be 1.5 years. The effect of various factors on the optimal outlet flue gas temperature was analyzed. Most climatic, economical, or technological factors have a minor effect on the best outlet temperature, which remains between 5 and 20°C when varying the affecting factors. The derived correlation enables us to preliminary estimate the outlet (final) flue gas temperature that should be used in designing the heat transfer surface of a heat recovery heat exchanger for a gas-fired boiler as applied to the specific climatic conditions.

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Localization of cesium on montmorillonite surface investigated by frequency modulation atomic force microscopy

NASA Astrophysics Data System (ADS)

Araki, Yuki; Satoh, Hisao; Okumura, Masahiko; Onishi, Hiroshi

2017-11-01

Cation exchange of clay mineral is typically analyzed without microscopic study of the clay surfaces. In order to reveal the distribution of exchangeable cations at the clay surface, we performed in situ atomic-scale observations of the surface changes in Na-rich montmorillonite due to exchange with Cs cations using frequency modulation atomic force microscopy (FM-AFM). Lines of protrusion were observed on the surface in aqueous CsCl solution. The amount of Cs of the montmorillonite particles analyzed by energy dispersive X-ray spectrometry was consistent with the ratio of the number of linear protrusions to all protrusions in the FM-AFM images. The results showed that the protrusions represent adsorbed Cs cations. The images indicated that Cs cations at the surface were immobile, and their occupancy remained constant at 10% of the cation sites at the surface with different immersion times in the CsCl solution. This suggests that the mobility and the number of Cs cations at the surface are controlled by the permanent charge of montmorillonite; however, the Cs distribution at the surface is independent of the charge distribution of the inner silicate layer. Our atomic-scale observations demonstrate that surface cations are distributed in different ways in montmorillonite and mica.

Groundwater and surface water exchange and resulting Nitrate dynamics in the Bogue Phalia Basin in northwestern Mississippi

USGS Publications Warehouse

Barlow, Jeannie R.; Coupe, Richard H.

2012-01-01

During April 2007 through September 2008, the USGS collected hydrogeologic and water-quality data from a site on the Bogue Phalia to evaluate the role of groundwater and surface-water interaction on the transport of nitrate to the shallow sand and gravel aquifer underlying the Mississippi Alluvial Plain in northwestern Mississippi. A two-dimensional groundwater/surface-water exchange model was developed using temperature and head data and VS2DH, a variably saturated flow and energy transport model. Results from this model showed that groundwater/surface-water exchange at the site occurred regularly and recharge was laterally extensive into the alluvial aquifer. Nitrate was consistently reported in surface-water samples (n = 52, median concentration = 39.8 μmol/L) although never detected in samples collected from in-stream piezometers or shallow monitoring wells adjacent to the stream (n = 46). These two facts, consistent detections of nitrate in surface water and no detections of nitrate in groundwater, coupled with model results that indicate large amounts of surface water moving through an anoxic streambed, support the case for denitrification and nitrate loss through the streambed.

Positrons in surface physics

NASA Astrophysics Data System (ADS)

Hugenschmidt, Christoph

2016-12-01

Within the last decade powerful methods have been developed to study surfaces using bright low-energy positron beams. These novel analysis tools exploit the unique properties of positron interaction with surfaces, which comprise the absence of exchange interaction, repulsive crystal potential and positron trapping in delocalized surface states at low energies. By applying reflection high-energy positron diffraction (RHEPD) one can benefit from the phenomenon of total reflection below a critical angle that is not present in electron surface diffraction. Therefore, RHEPD allows the determination of the atom positions of (reconstructed) surfaces with outstanding accuracy. The main advantages of positron annihilation induced Auger-electron spectroscopy (PAES) are the missing secondary electron background in the energy region of Auger-transitions and its topmost layer sensitivity for elemental analysis. In order to enable the investigation of the electron polarization at surfaces low-energy spin-polarized positrons are used to probe the outermost electrons of the surface. Furthermore, in fundamental research the preparation of well defined surfaces tailored for the production of bound leptonic systems plays an outstanding role. In this report, it is envisaged to cover both the fundamental aspects of positron surface interaction and the present status of surface studies using modern positron beam techniques.

Exchange interactions of CaMnO3 in the bulk and at the surface

NASA Astrophysics Data System (ADS)

Keshavarz, S.; Kvashnin, Y. O.; Rodrigues, D. C. M.; Pereiro, M.; Di Marco, I.; Autieri, C.; Nordström, L.; Solovyev, I. V.; Sanyal, B.; Eriksson, O.

2017-03-01

We present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Ji j's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999), 10.1103/PhysRevLett.83.4184] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G -type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons.

Effects of Dopant Ionic Radius on Cerium Reduction in Epitaxial Cerium Oxide Thin Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Nan; Orgiani, Pasquale; Di Bartolomeo, Elisabetta

The role of trivalent rare-earth dopants in ceria epitaxial films on surface ion exchange reactivity and ion conductivity has been systematically studied. Single-crystal epitaxial films with unique crystal orientation and micro-structure nature have allowed us to rule out the influence of structural defects on both transport and surface ion exchange properties. The films conductivities were larger than those reported in literature for both polycrystalline ceramic pellets and crystalline films. An increase in oxygen vacancies and Ce 3+ concentration while decreasing the dopant ionic radius from La 3+ to Yb 3+ was observed, thus explaining the measured increased activation energy andmore » enhanced surface reactivity. The more significant ability of smaller dopant ionic radius in releasing the stress strength induced by the larger Ce 3+ ionic radius allows promoting the formation of oxygen vacancies and Ce 3+, which are two precious species in determining the efficiency of ion transport and surface ion exchange processes. This can open new perspectives in designing ceria-based materials in tailoring functional properties, either ion migration or surface reactivity, by rational cation substitutions.« less

Effects of Dopant Ionic Radius on Cerium Reduction in Epitaxial Cerium Oxide Thin Films

DOE PAGES

Yang, Nan; Orgiani, Pasquale; Di Bartolomeo, Elisabetta; ...

2017-04-17

The role of trivalent rare-earth dopants in ceria epitaxial films on surface ion exchange reactivity and ion conductivity has been systematically studied. Single-crystal epitaxial films with unique crystal orientation and micro-structure nature have allowed us to rule out the influence of structural defects on both transport and surface ion exchange properties. The films conductivities were larger than those reported in literature for both polycrystalline ceramic pellets and crystalline films. An increase in oxygen vacancies and Ce 3+ concentration while decreasing the dopant ionic radius from La 3+ to Yb 3+ was observed, thus explaining the measured increased activation energy andmore » enhanced surface reactivity. The more significant ability of smaller dopant ionic radius in releasing the stress strength induced by the larger Ce 3+ ionic radius allows promoting the formation of oxygen vacancies and Ce 3+, which are two precious species in determining the efficiency of ion transport and surface ion exchange processes. This can open new perspectives in designing ceria-based materials in tailoring functional properties, either ion migration or surface reactivity, by rational cation substitutions.« less

The impact of the 2015-2016 El Niño-Southern Oscillation (ENSO) event on greenhouse gas exchange and surface energy budget in an Indonesian oil palm plantation

NASA Astrophysics Data System (ADS)

Stiegler, Christian; Meijide, Ana; June, Tania; Knohl, Alexander

2017-04-01

The 2015-2016 El Niño-Southern Oscillation (ENSO) event was one of the strongest observed in the last 20 years. Oil palm plantations cover a large fraction of tropical lowlands in Southeast Asia but despite their growing areal extent, measurements and observations of greenhouse gas exchange and surface energy balance are still scarce. In addition, the effects of extreme events such as ENSO on carbon sequestration and the partitioning of surface energy balance components are widely unknown. In this study, we use micrometeorological measurements located in commercial oil palm plantations in the Jambi province (Sumatra, Indonesia) to assess the impact of the 2015-2016 ENSO event and severe forest fires on greenhouse gas exchange and surface energy budget. Continuous measurements are in operation since July 2013 and we assess turbulent fluxes of carbon dioxide (CO2), water vapour and sensible heat using the eddy covariance technique before, during and after the 2015-2016 ENSO event. In the beginning of the ENSO event, the area experienced a strong drought with decreasing soil moisture, increasing air and surface temperatures, and strong atmospheric vapour pressure deficit. During the peak of the drought from August to October 2015, hundreds of forest fires in the area resulted in strong smoke production, decreasing incoming solar radiation by 35% compared to pre-ENSO values and diffuse radiation became almost the sole shortwave radiation flux. During the beginning of the drought, carbon uptake of the oil palm plantation was around 2.1 gC m-2 d-1 and initially increased by 50% due to clear-sky conditions and high incoming photosynthetically active radiation (PAR) but increasing density of smoke turned the oil palm plantation into a source of carbon. The turbulent heat fluxes experienced an increase in sensible heat fluxes due to drought conditions at the cost of latent heat fluxes resulting in an increase in the midday Bowen-ratio from 0.17 to 0.40. Strong smoke generally decreased the magnitude of the turbulent heat fluxes by 45% compared to pre-ENSO values. Overall, the ENSO event forest fires resulted in a major anomaly of exchange processes between the oil palm plantation and the atmosphere.

Time dependent three-dimensional body frame quantal wave packet treatment of the H + H2 exchange reaction on the Liu-Siegbahn-Truhlar-Horowitz (LSTH) surface

NASA Technical Reports Server (NTRS)

Neuhauser, Daniel; Baer, Michael; Judson, Richard S.; Kouri, Donald J.

1989-01-01

The first successful application of the three-dimensional quantum body frame wave packet approach to reactive scattering is reported for the H + H2 exchange reaction on the LSTH potential surface. The method used is based on a procedure for calculating total reaction probabilities from wave packets. It is found that converged, vibrationally resolved reactive probabilities can be calculated with a grid that is not much larger than required for the pure inelastic calculation. Tabular results are presented for several energies.

Reactive Resonances in N+N2 Exchange Reaction

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Stallcop, James R.

2003-01-01

Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that is, two symmetric transition states with a shallow minimum between them. An L2 analysis of the quasibound states associated with the shallow minimum confirms that the quasibound states associated with oscillations in all three degrees of freedom in Lake Eyring are responsible for the reactive resonances in the state-to-state reaction probabilities. The quasibound states, mostly the bending motions, give rise to strong reasonance peaks, whereas other motions contribute to the bumps and shoulders in the resonance structure. The initial state reaction probability further proves that the bending motions are the dominating factors of the reaction probability and have longer life times than the stretching motions. This is the first observation of reactive resonances from a "Lake Eyring" feature in a potential energy surface.

Emergent Momentum-Space Skyrmion Texture on the Surface of Topological Insulators

NASA Astrophysics Data System (ADS)

Mohanta, Narayan; Kampf, Arno P.; Kopp, Thilo

The quantum anomalous Hall effect has been theoretically predicted and experimentally verified in magnetic topological insulators. In addition, the surface states of these materials exhibit a hedgehog-like ``spin'' texture in momentum space. Here, we apply the previously formulated low-energy model for Bi2Se3, a parent compound for magnetic topological insulators, to a slab geometry in which an exchange field acts only within one of the surface layers. In this sample set up, the hedgehog transforms into a skyrmion texture beyond a critical exchange field. This critical field marks a transition between two topologically distinct phases. The topological phase transition takes place without energy gap closing at the Fermi level and leaves the transverse Hall conductance unchanged and quantized to e2 / 2 h . The momentum-space skyrmion texture persists in a finite field range. It may find its realization in hybrid heterostructures with an interface between a three-dimensional topological insulator and a ferromagnetic insulator. The work was supported by the Deutsche Forschungsgemeinschaft through TRR 80.

A high performance porous flat-plate solar collector

NASA Technical Reports Server (NTRS)

Lansing, F. L.; Clarke, V.; Reynolds, R.

1979-01-01

A solar collector employing a porous matrix as a solar absorber and heat exchanger is presented and its application in solar air heaters is discussed. The collector is composed of a metallic matrix with a porous surface which acts as a large set of cavity radiators; cold air flows through the matrix plate and exchanges heat with the thermally stratified layers of the matrix. A steady-state thermal analysis of the collector is used to determine collector temperature distributions for the cases of an opaque surface matrix with total absorption of solar energy at the surface, and a diathermanous matrix with successive solar energy absorption at each depth. The theoretical performance of the porous flat plate collector is shown to exceed greatly that of a solid flat plate collector using air as the working medium for any given set of operational conditions. An experimental collector constructed using commercially available, low cost steel wool as the matrix has been found to have thermal efficiencies from 73 to 86%.

Modelling of surface fluxes and Urban Boundary Layer over an old mediterannean city core

NASA Astrophysics Data System (ADS)

Lemonsu, A.; Masson, V.; Grimmond, Cs. B.

2003-04-01

In the frameworks of the UBL(Urban Boundary Layer)-ESCOMPTE campaign, the Town Energy Balance (TEB) model was run in off-line mode for Marseille. TEB's performance is evaluated with observations of surface temperatures and surface energy balance fluxes collected during the campaign. Parameterization improvements allow to better represent the energy exchanges between the air inside the canyon and the atmosphere above the roof level. Then, high resolution Méso-NH simulations are done to study the 3-D structure and the evolution of the Urban Boundary Layer (UBL) over Marseille. Will will give a special attention to the impact of the seabord effects (sea-breeze circulation) on the UBL.

Biofouling on polymeric heat exchanger surfaces with E. coli and native biofilms.

PubMed

Pohl, S; Madzgalla, M; Manz, W; Bart, H J

2015-01-01

The biofouling affinity of different polymeric surfaces (polypropylene, polysulfone, polyethylene terephthalate, and polyether ether ketone) in comparison to stainless steel (SS) was studied for the model bacterium Escherichia coli K12 DSM 498 and native biofilms originating from Rhine water. The biofilm mass deposited on the polymer surfaces was minimized by several magnitudes compared to SS. The cell count and the accumulated biomass of E. coli on the polymer surfaces showed an opposing linear trend. The promising low biofilm formation on the polymers is attributed to the combination of inherent surface properties (roughness, surface energy and hydrophobicity) when compared to SS. The fouling characteristics of E. coli biofilms show good conformity with the more complex native biofilms investigated. The results can be utilized for the development of new polymer heat exchangers when using untreated river water as coolant or for other processes needing antifouling materials.

Mitigation of biofouling using coatings: Year 2. Quarterly progress report No. 1. Calspan report 6782-M-5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meyer, A.E.; King, R.W.

1982-01-15

Objectives of this project are to evaluate benefits associated with control of the surface energetic properties of materials used in heat exchangers; and to identify preferred ranges of these surface conditions that minimize deposits of biological fouling known to deteriorate heat exchange efficiencies in seawater, brackish water, and freshwater systems. The technical approach employed uses special diagnostic plates in novel flow cells where fluid flow conditions can be well-controlled, modifying the surface chemistry and surface energy of the plates with very thin coatings and examining the earliest events of biofouling caused by macromolecules and microbial organisms. For the present phasemore » of the project (Year 2), attention will be focussed on biofouling in a freshwater/brackish water system.« less

Thermodynamic limits set relevant constraints to the soil-plant-atmosphere system and to optimality in terrestrial vegetation

NASA Astrophysics Data System (ADS)

Kleidon, Axel; Renner, Maik

2016-04-01

The soil-plant-atmosphere system is a complex system that is strongly shaped by interactions between the physical environment and vegetation. This complexity appears to demand equally as complex models to fully capture the dynamics of the coupled system. What we describe here is an alternative approach that is based on thermodynamics and which allows for comparatively simple formulations free of empirical parameters by assuming that the system is so complex that its emergent dynamics are only constrained by the thermodynamics of the system. This approach specifically makes use of the second law of thermodynamics, a fundamental physical law that is typically not being considered in Earth system science. Its relevance to land surface processes is that it fundamentally sets a direction as well as limits to energy conversions and associated rates of mass exchange, but it requires us to formulate land surface processes as thermodynamic processes that are driven by energy conversions. We describe an application of this approach to the surface energy balance partitioning at the diurnal scale. In this application the turbulent heat fluxes of sensible and latent heat are described as the result of a convective heat engine that is driven by solar radiative heating of the surface and that operates at its thermodynamic limit. The predicted fluxes from this approach compare very well to observations at several sites. This suggests that the turbulent exchange fluxes between the surface and the atmosphere operate at their thermodynamic limit, so that thermodynamics imposes a relevant constraint to the land surface-atmosphere system. Yet, thermodynamic limits do not entirely determine the soil-plant-atmosphere system because vegetation affects these limits, for instance by affecting the magnitude of surface heating by absorption of solar radiation in the canopy layer. These effects are likely to make the conditions at the land surface more favorable for photosynthetic activity, which then links this thermodynamic approach to optimality in vegetation. We also contrast this approach to common, semi-empirical approaches of surface-atmosphere exchange and discuss how thermodynamics may set a broader range of transport limitations and optimality in the soil-plant-atmosphere system.

Isotopic Exchange in Porous and Dense Magnesium Borohydride.

PubMed

Zavorotynska, Olena; Deledda, Stefano; Li, Guanqiao; Matsuo, Motoaki; Orimo, Shin-ichi; Hauback, Bjørn C

2015-09-01

Magnesium borohydride (Mg(BH4)2) is one of the most promising complex hydrides presently studied for energy-related applications. Many of its properties depend on the stability of the BH4(-) anion. The BH4(-) stability was investigated with respect to H→D exchange. In situ Raman measurements on high-surface-area porous Mg(BH4 )2 in 0.3 MPa D2 have shown that the isotopic exchange at appreciable rates occurs already at 373 K. This is the lowest exchange temperature observed in stable borohydrides. Gas-solid isotopic exchange follows the BH4(-) +D˙ →BH3D(-) +H˙ mechanism at least at the initial reaction steps. Ex situ deuteration of porous Mg(BH4)2 and its dense-phase polymorph indicates that the intrinsic porosity of the hydride is the key behind the high isotopic exchange rates. It implies that the solid-state H(D) diffusion is considerably slower than the gas-solid H→D exchange reaction at the surface and it is a rate-limiting steps for hydrogen desorption and absorption in Mg(BH4)2. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.

PubMed

Li, Hongzhi; Yang, Wei

2007-03-21

An approach is developed in the replica exchange framework to enhance conformational sampling for the quantum mechanical (QM) potential based molecular dynamics simulations. Importantly, with our enhanced sampling treatment, a decent convergence for electronic structure self-consistent-field calculation is robustly guaranteed, which is made possible in our replica exchange design by avoiding direct structure exchanges between the QM-related replicas and the activated (scaled by low scaling parameters or treated with high "effective temperatures") molecular mechanical (MM) replicas. Although the present approach represents one of the early efforts in the enhanced sampling developments specifically for quantum mechanical potentials, the QM-based simulations treated with the present technique can possess the similar sampling efficiency to the MM based simulations treated with the Hamiltonian replica exchange method (HREM). In the present paper, by combining this sampling method with one of our recent developments (the dual-topology alchemical HREM approach), we also introduce a method for the sampling enhanced QM-based free energy calculations.

Modeling of protein-anion exchange resin interaction for the human growth hormone charge variants.

PubMed

Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E

2015-12-01

Modeling ion exchange chromatography (IEC) behavior has generated significant interest because of the wide use of IEC as an analytical technique as well as a preparative protein purification process; indeed there is a need for better understanding of what drives the unique behavior of protein charge variants. We hypothesize that a complex protein molecule, which contains both hydrophobic and charged moieties, would interact strongly with an in silico designed resin through charged electrostatic patches on the surface of the protein. In the present work, variants of recombinant human growth hormone that mimic naturally-occurring deamidation products were produced and characterized in silico. The study included these four variants: rhGH, N149D, N152D, and N149D/N152D. Poisson-Boltzmann calculations were used to determine surface electrostatic potential. Metropolis Monte Carlo simulations were carried out with the resulting variants to simulate IEC systems, examining the free energy of the interaction of the protein with an in silico anion exchange column represented by polylysine polypeptide. The results show that the charge variants have different average binding energies and the free energy of interaction can be used to predict the retention time for the different variants. Copyright © 2015 Elsevier B.V. All rights reserved.

An Integrated Experimental and Computational Study of Heating due to Surface Catalysis under Hypersonic Conditions

DTIC Science & Technology

2012-08-01

17 1.1.1 Mass production / destruction terms . . . . . . . . . . . . . . . . . . . . 18 1.1.2 Energy exchange terms...that US3D does not cur- rently model electronic energy . If the US3D solution is post-processed to account for electronic energy modes, the computed...nonequilibrium model for electronic energy to the 12 Distribution A: Approved for public release; distribution is unlimited. Figure 9: (left) jet profile solution

Proceeding of the 18th Intl. Workshop on Inelastic Ion-Surface Collisions (IISC-18)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reinhold, Carlos O; Krstic, Predrag S; Meyer, Fred W

2011-01-01

The main topics of this proceedings were: (1) Energy loss of particles at surfaces; (2) Scattering of atoms, ions, molecules and clusters; (3) Charge exchange between particles and surfaces; (4) Ion induced desorption, electronic and kinetic sputtering; (5) Defect formation, surface modification and nanostructuring; (6) Electron, photon and secondary ion emission due to particle impact on surfaces; (7) Sputtering, fragmentation, cluster and ion formation in SIMS and SNMS; (8) Cluster/molecular and highly charged ion beams; and (9) Laser induced desorption.

On the parameters influencing air-water gas exchange

NASA Astrophysics Data System (ADS)

JäHne, Bernd; Münnich, Karl Otto; BöSinger, Rainer; Dutzi, Alfred; Huber, Werner; Libner, Peter

1987-02-01

Detailed gas exchange measurements from two circular and one linear wind/wave tunnels are presented. Heat, He, CH4, CO2, Kr, and Xe have been used as tracers. The experiments show the central importance of waves for the water-side transfer process. With the onset of waves the Schmidt number dependence of the transfer velocity k changes from k ∝ Sc-⅔ to k ∝ Sc-½indicating a change in the boundary conditions at the surface. Moreover, energy put into the wave field by wind is transferred to near-surface turbulence enhancing gas transfer. The data show that the mean square slope of the waves is the best parameter to characterize the free wavy surface with respect to water-side transfer processes.

Monthly and seasonal variability of the land-atmosphere system

Treesearch

Yong-Qiang Liu

2003-01-01

The land surface and the atmosphere can interact with each other through exchanges of energy, water, and momentum. With the capacity of long memory, land surface processes can contribute to long-term variability of atmospheric processes. Great efforts have been made in the past three decades to study land-atmosphere interactions and their importance to long-term...

Retrieval of an available water-based soil moisture proxy from thermal infrared remote sensing. Part I: Methodology and validation

USDA-ARS?s Scientific Manuscript database

A retrieval of soil moisture is proposed using surface flux estimates from satellite-based thermal infrared (TIR) imagery and the Atmosphere-Land-Exchange-Inversion (ALEXI) model. The ability of ALEXI to provide valuable information about the partitioning of the surface energy budget, which can be l...

Characterization of energy exchange parameters in the Himalayan foothills Pakistan

NASA Astrophysics Data System (ADS)

Khalid, Bushra; Kumar, Mukul; Cholaw, Bueh; Aziz Khan, Junaid; Hayat Khan, Azmat

2017-04-01

The characterization of energy exchange parameters for spring season (April-May) has been done for Margalla hills national park (MHNP) Islamabad, Pakistan. It is important because Islamabad city lies in the foothills of Himalayas and micro meteorological activity makes the climate of surrounding areas. The activity on Himalaya's foothills (i.e., Margalla hills) regulate weather and also provide fresh water to the lakes and ponds by late afternoon thunder showers. This research is also important from the perspective of rain water harvesting in Islamabad, Pakistan. The objective of this study is to characterize the energy exchange parameters in the foothills of great Himalayas particularly on MHNP. Landsat ETM+ imageries have been used for calculating the land surface temperature (LST), normalized difference vegetation index (NDVI), and normalized difference moisture index (NDMI). SPOT 5 image has been used for land use/land cover classification over MHNP. The turbulent fluxes have been calculated by computing the values acquired from the processing of satellite imageries and real time observation data sets. The comparisons have been made between the land and atmospheric temperature and moisture to see the difference and its impacts on weather of twin cities i.e., Islamabad and Rawalpindi. The energy exchange parameters have been characterized by analyzing the impacts of weather parameters and turbulent fluxes on MHNP and surrounding cities. The potential rain water harvesting sites have been marked in the foothills. Weather and surface conditions become more favorable for the growth of vegetation by the end of April as the spring season reaches at its peak. There is the start of growing season in the month of April whereas the vegetation becomes thick over time during the month of May over Margalla hills however, the energy exchange parameters follow the same pattern in May as in April. The relative humidity remains between 18 - 55 % and the atmospheric temperature variations are between 19 to 35 0C during the studied period. As the atmospheric temperature and RH fluctuate, it effects the soil moisture and land surface temperature. Even if the atmospheric temperature rise or fall, the evergreen vegetation is found throughout the year on Margalla hills maintains/regulates the land surface temperature and soil moisture. The latent heat flux cause an increase in the noon temperature and RH levels. It further increases the moisture level in the atmosphere that is greatly supported by sensible heat flux to drive the moisture to the higher vertical levels and cause late afternoon thunder showers on the foothills and surrounding areas. The thundershowers are usually intense that cause light or heavy hail and changes the atmospheric temperature around 20 degrees Celsius in the evening time.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V.

Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surfacemore » excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.« less

A comparison between energy transfer and atmospheric turbulent exchanges over alpine meadow and banana plantation

NASA Astrophysics Data System (ADS)

Ding, Zhangwei; Ma, Yaoming; Wen, Zhiping; Ma, Weiqiang; Chen, Shiji

2017-07-01

Banana plantation and alpine meadow ecosystems in southern China and the Tibetan Plateau (TP) are unique in the underlying surfaces they exhibit. In this study, we used eddy covariance and a micrometeorological tower to examine the characteristics of land surface energy exchanges over a banana plantation in southern China and an alpine meadow in the Tibetan Plateau from May 2010 to August 2012. The results showed that the diurnal and seasonal variations in upward shortwave radiation flux and surface soil heat flux were larger over the alpine meadow than over the banana plantation surface. Dominant energy partitioning varied with season. Latent heat flux was the main consumer of net radiation flux in the growing season, whereas sensible heat flux was the main consumer during other periods. The Monin-Obukhov similarity theory was employed for comparative purposes, using sonic anemometer observations of flow over the surfaces of banana plantations in the humid southern China monsoon region and the semi-arid areas of the TP, and was found to be applicable. Over banana plantation and alpine meadow areas, the average surface albedo and surface aerodynamic roughness lengths under neutral atmospheric conditions were ˜0.128 and 0.47 m, and ˜0.223 and 0.01 m, respectively. During the measuring period, the mean annual bulk transfer coefficients for momentum and sensible heat were 1.47 × 10-2 and 7.13 × 10-3, and 2.91 × 10-3 and 1.96 × 10-3, for banana plantation and alpine meadow areas, respectively.

Tether System for Exchanging Payloads Between the International Space Station and the Lunar Surface

NASA Technical Reports Server (NTRS)

Hoyt, Robert P.

1998-01-01

Systems composed of several rotating and/or hanging tethers may provide a means of exchanging supplies between low Earth orbit facilities and lunar bases without requiring the use of propellant. This work develops methods for designing a tether system capable of repeatedly exchanging payloads between a LEO facility such as the International Space Station or a Space Business Park and a base on the lunar surface. In this system, a hanging tether extended upwards from the LEO facility, places a payload into a slightly elliptical orbit, where it is caught by a rotating tether in a higher elliptical orbit. This rotating tether then tosses the payload to the moon. At the moon, a long rotating "Lunavator" tether catches the payload and deposits it on the surface of the moon. By transporting an equal mass of lunar materials such as oxygen back down to the LEO facility through the tether transport system, the momentum and energy of the system is conserved, allowing frequent traffic between LEO and the lunar surface with minimal propellant requirements.

Atmospheric deposition of methanol over the Atlantic Ocean.

PubMed

Yang, Mingxi; Nightingale, Philip D; Beale, Rachael; Liss, Peter S; Blomquist, Byron; Fairall, Christopher

2013-12-10

In the troposphere, methanol (CH3OH) is present ubiquitously and second in abundance among organic gases after methane. In the surface ocean, methanol represents a supply of energy and carbon for marine microbes. Here we report direct measurements of air-sea methanol transfer along a ∼10,000-km north-south transect of the Atlantic. The flux of methanol was consistently from the atmosphere to the ocean. Constrained by the aerodynamic limit and measured rate of air-sea sensible heat exchange, methanol transfer resembles a one-way depositional process, which suggests dissolved methanol concentrations near the water surface that are lower than what were measured at ∼5 m depth, for reasons currently unknown. We estimate the global oceanic uptake of methanol and examine the lifetimes of this compound in the lower atmosphere and upper ocean with respect to gas exchange. We also constrain the molecular diffusional resistance above the ocean surface-an important term for improving air-sea gas exchange models.

Influence of radiant energy exchange on the determination of convective heat transfer rates to Orbiter leeside surfaces during entry

NASA Technical Reports Server (NTRS)

Throckmorton, D. A.

1982-01-01

Temperatures measured at the aerodynamic surface of the Orbiter's thermal protection system (TPS), and calorimeter measurements, are used to determine heating rates to the TPS surface during atmospheric entry. On the Orbiter leeside, where convective heating rates are low, it is possible that a significant portion of the total energy input may result from solar radiation, and for the wing, cross radiation from the hot (relatively) Orbiter fuselage. In order to account for the potential impact of these sources, values of solar- and cross-radiation heat transfer are computed, based upon vehicle trajectory and attitude information and measured surface temperatures. Leeside heat-transfer data from the STS-2 mission are presented, and the significance of solar radiation and fuselage-to-wing cross-radiation contributions to total energy input to Orbiter leeside surfaces is assessed.

Estimation of Regional Net CO2 Exchange over the Southern Great Plains

NASA Astrophysics Data System (ADS)

Biraud, S. C.; Riley, W. J.; Fischer, M. L.; Torn, M. S.; Cooley, H. S.

2004-12-01

Estimating spatially distributed ecosystem CO2 exchange is an important component of the North American Carbon Program. We describe here a methodology to estimate Net Ecosystem Exchange (NEE) over the Southern Great Plains, using: (1) data from the Department Of Energy's Atmospheric Radiation Measurement (ARM) sites in Oklahoma and Kansas; (2) meteorological forcing data from the Mesonet facilities; (3) soil and vegetation types from 1 km resolution USGS databases; (4) vegetation status (e.g., LAI) from 1 km satellite measurements of surface reflectance (MODIS); (5) a tested land-surface model; and (6) a coupled land-surface and meteorological model (MM5/ISOLSM). This framework allows us to simulate regional surface fluxes in addition to ABL and free troposphere concentrations of CO2 at a continental scale with fine-scale nested grids centered on the ARM central facility. We use the offline land-surface and coupled models to estimate regional NEE, and compare predictions to measurements from the 9 Extended Facility sites with eddy correlation measurements. Site level comparisons to portable ECOR measurements in several crop types are also presented. Our approach also allows us to extend bottom-up estimates to periods and areas where meteorological forcing data are unavailable.

Theoretical investigation of exchange and recombination reactions in O(3P)+NO(2Π) collisions

NASA Astrophysics Data System (ADS)

Ivanov, M. V.; Zhu, H.; Schinke, R.

2007-02-01

We present a detailed dynamical study of the kinetics of O(P3)+NO(Π2) collisions including O atom exchange reactions and the recombination of NO2. The classical trajectory calculations are performed on the lowest A'2 and A″2 potential energy surfaces, which were calculated by ab initio methods. The calculated room temperature exchange reaction rate coefficient, kex, is in very good agreement with the measured one. The high-pressure recombination rate coefficient, which is given by the formation rate coefficient and to a good approximation equals 2kex, overestimates the experimental data by merely 20%. The pressure dependence of the recombination rate, kr, is described within the strong-collision model by assigning a stabilization probability to each individual trajectory. The measured falloff curve is well reproduced over five orders of magnitude by a single parameter, i.e., the strong-collision stabilization frequency. The calculations also yield the correct temperature dependence, kr∝T-1.5, of the low-pressure recombination rate coefficient. The dependence of the rate coefficients on the oxygen isotopes are investigated by incorporating the difference of the zero-point energies between the reactant and product NO radicals, ΔZPE, into the potential energy surface. Similar isotope effects as for ozone are predicted for both the exchange reaction and the recombination. Finally, we estimate that the chaperon mechanism is not important for the recombination of NO2, which is in accord with the overall T-1.4 dependence of the measured recombination rate even in the low temperature range.

Diffusion-Welded Microchannel Heat Exchanger for Industrial Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piyush Sabharwall; Denis E. Clark; Michael V. Glazoff

The goal of next generation reactors is to increase energy ef?ciency in the production of electricity and provide high-temperature heat for industrial processes. The ef?cient transfer of energy for industrial applications depends on the ability to incorporate effective heat exchangers between the nuclear heat transport system and the industrial process. The need for ef?ciency, compactness, and safety challenge the boundaries of existing heat exchanger technology. Various studies have been performed in attempts to update the secondary heat exchanger that is downstream of the primary heat exchanger, mostly because its performance is strongly tied to the ability to employ more ef?cientmore » industrial processes. Modern compact heat exchangers can provide high compactness, a measure of the ratio of surface area-to-volume of a heat exchange. The microchannel heat exchanger studied here is a plate-type, robust heat exchanger that combines compactness, low pressure drop, high effectiveness, and the ability to operate with a very large pressure differential between hot and cold sides. The plates are etched and thereafter joined by diffusion welding, resulting in extremely strong all-metal heat exchanger cores. After bonding, any number of core blocks can be welded together to provide the required ?ow capacity. This study explores the microchannel heat exchanger and draws conclusions about diffusion welding/bonding for joining heat exchanger plates, with both experimental and computational modeling, along with existing challenges and gaps. Also, presented is a thermal design method for determining overall design speci?cations for a microchannel printed circuit heat exchanger for both supercritical (24 MPa) and subcritical (17 MPa) Rankine power cycles.« less

Allometric scaling law in a simple oxygen exchanging network: possible implications on the biological allometric scaling laws.

PubMed

Santillán, Moisés

2003-07-21

A simple model of an oxygen exchanging network is presented and studied. This network's task is to transfer a given oxygen rate from a source to an oxygen consuming system. It consists of a pipeline, that interconnects the oxygen consuming system and the reservoir and of a fluid, the active oxygen transporting element, moving through the pipeline. The network optimal design (total pipeline surface) and dynamics (volumetric flow of the oxygen transporting fluid), which minimize the energy rate expended in moving the fluid, are calculated in terms of the oxygen exchange rate, the pipeline length, and the pipeline cross-section. After the oxygen exchanging network is optimized, the energy converting system is shown to satisfy a 3/4-like allometric scaling law, based upon the assumption that its performance regime is scale invariant as well as on some feasible geometric scaling assumptions. Finally, the possible implications of this result on the allometric scaling properties observed elsewhere in living beings are discussed.

Free energy surface of an intrinsically disordered protein: comparison between temperature replica exchange molecular dynamics and bias-exchange metadynamics.

PubMed

Zerze, Gül H; Miller, Cayla M; Granata, Daniele; Mittal, Jeetain

2015-06-09

Intrinsically disordered proteins (IDPs), which are expected to be largely unstructured under physiological conditions, make up a large fraction of eukaryotic proteins. Molecular dynamics simulations have been utilized to probe structural characteristics of these proteins, which are not always easily accessible to experiments. However, exploration of the conformational space by brute force molecular dynamics simulations is often limited by short time scales. Present literature provides a number of enhanced sampling methods to explore protein conformational space in molecular simulations more efficiently. In this work, we present a comparison of two enhanced sampling methods: temperature replica exchange molecular dynamics and bias exchange metadynamics. By investigating both the free energy landscape as a function of pertinent order parameters and the per-residue secondary structures of an IDP, namely, human islet amyloid polypeptide, we found that the two methods yield similar results as expected. We also highlight the practical difference between the two methods by describing the path that we followed to obtain both sets of data.

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

PubMed

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.

Phase Change Material Heat Exchanger Life Test

NASA Technical Reports Server (NTRS)

Lillibridge, Sean; Stephan, Ryan; Lee, Steve; He, Hung

2008-01-01

Low Lunar Orbit (LLO) poses unique thermal challenges for the orbiting space craft, particularly regarding the performance of the radiators. The emitted infrared (IR) heat flux from the lunar surface varies drastically from the light side to the dark side of the moon. Due to the extremely high incident IR flux, especially at low beta angles, a radiator is oftentimes unable to reject the vehicle heat load throughout the entire lunar orbit. One solution to this problem is to implement Phase Change Material (PCM) Heat Exchangers. PCM Heat Exchangers act as a "thermal capacitor," storing thermal energy when the radiator is unable to reject the required heat load. The stored energy is then removed from the PCM heat exchanger when the environment is more benign. Because they do not use an expendable resource, such as the feed water used by sublimators and evaporators, PCM Heat Exchangers are ideal for long duration Low Lunar Orbit missions. The Advanced Thermal Control project at JSC is completing a PCM heat exchanger life test to determine whether further technology development is warranted. The life test is being conducted on four nPentadecane, carbon filament heat exchangers. Fluid loop performance, repeatability, and measurement of performance degradation over 2500 melt-freeze cycles will be performed and reported in the current document.

Mid-infrared polaritonic coupling between boron nitride nanotubes and graphene.

PubMed

Xu, Xiaoji G; Jiang, Jian-Hua; Gilburd, Leonid; Rensing, Rachel G; Burch, Kenneth S; Zhi, Chunyi; Bando, Yoshio; Golberg, Dmitri; Walker, Gilbert C

2014-11-25

Boron nitride (BN) is considered to be a promising substrate for graphene-based devices in part because its large band gap can serve to insulate graphene in layered heterostructures. At mid-infrared frequencies, graphene supports surface plasmon polaritons (SPPs), whereas hexagonal-BN (h-BN) is found to support surface phonon polaritons (SPhPs). We report on the observation of infrared polaritonic coupling between graphene SPPs and boron nitride nanotube (BNNT) SPhPs. Infrared scattering type scanning near-field optical microscopy is used to obtain spatial distribution of the two types of polaritons at the nanoscale. The observation suggests that those polaritons interact at the nanoscale in a one-dimensional/two-dimensional (1D/2D) geometry, exchanging energy in a nonplanar configuration at the nanoscale. Control of the polaritonic interaction is achieved by adjustment of the graphene Fermi level through voltage gating. Our observation suggests that boron nitride nanotubes and graphene can interact at mid-infrared frequencies and coherently exchange their energies at the nanoscale through the overlap of mutual electric near field of surface phonon polaritons and surface plasmon polaritons. Such interaction enables the design of nano-optical devices based on BNNT-graphene polaritonics in the mid-infrared range.

Preparations of an inorganic-framework proton exchange nanochannel membrane

NASA Astrophysics Data System (ADS)

Yan, X. H.; Jiang, H. R.; Zhao, G.; Zeng, L.; Zhao, T. S.

2016-09-01

In this work, a proton exchange membrane composed of straight and aligned proton conducting nanochannels is developed. Preparation of the membrane involves the surface sol-gel method assisted with a through-hole anodic aluminum oxide (AAO) template to form the framework of the PEM nanochannels. A monomolecular layer (SO3Hsbnd (CH2)3sbnd Sisbnd (OCH3)3) is subsequently added onto the inner surfaces of the nanochannels to shape a proton-conducting pathway. Straight nanochannels exhibit long range order morphology, contributing to a substantial improvement in the proton mobility and subsequently proton conductivity. In addition, the nanochannel size can be altered by changing the surface sol-gel condition, allowing control of the active species/charge carrier selectivity via pore size exclusion. The proton conductivity of the nanochannel membrane is reported as high as 11.3 mS cm-1 at 70 °C with a low activation energy of 0.21 eV (20.4 kJ mol-1). First-principle calculations reveal that the activation energy for proton transfer is impressively low (0.06 eV and 0.07 eV) with the assistance of water molecules.

Two-photon photoemission study of competing Auger and surface-mediated relaxation of hot electrons in CdSe quantum dot solids.

PubMed

Sippel, Philipp; Albrecht, Wiebke; Mitoraj, Dariusz; Eichberger, Rainer; Hannappel, Thomas; Vanmaekelbergh, Daniel

2013-04-10

Solids composed of colloidal quantum dots hold promise for third generation highly efficient thin-film photovoltaic cells. The presence of well-separated conduction electron states opens the possibility for an energy-selective collection of hot and equilibrated carriers, pushing the efficiency above the one-band gap limit. However, in order to reach this goal the decay of hot carriers within a band must be better understood and prevented, eventually. Here, we present a two-photon photoemission study of the 1Pe→1Se intraband relaxation dynamics in a CdSe quantum dot solid that mimics the active layer in a photovoltaic cell. We observe fast hot electron relaxation from the 1Pe to the 1Se state on a femtosecond-scale by Auger-type energy donation to the hole. However, if the oleic acid capping is exchanged for hexanedithiol capping, fast deep hole trapping competes efficiently with this relaxation pathway, blocking the Auger-type electron-hole energy exchange. A slower decay becomes then visible; we provide evidence that this is a multistep process involving the surface.

Numerical analysis of heat and mass transfer for water recovery in an evaporative cooling tower

NASA Astrophysics Data System (ADS)

Lee, Hyunsub; Son, Gihun

2017-11-01

Numerical analysis is performed for water recovery in an evaporative cooling tower using a condensing heat exchanger, which consists of a humid air channel and an ambient dry air channel. The humid air including water vapor produced in an evaporative cooling tower is cooled by the ambient dry air so that the water vapor is condensed and recovered to the liquid water. The conservation equations of mass, momentum, energy and vapor concentration in each fluid region and the energy equation in a solid region are simultaneously solved with the heat and mass transfer boundary conditions coupled to the effect of condensation on the channel surface of humid air. The present computation demonstrates the condensed water film distribution on the humid air channel, which is caused by the vapor mass transfer between the humid air and the colder water film surface, which is coupled to the indirect heat exchange with the ambient air. Computations are carried out to predict water recovery rate in parallel, counter and cross-flow type heat exchangers. The effects of air flow rate and channel interval on the water recovery rate are quantified.

Measuring and modeling changes in land-atmosphere exchanges and hydrologic response in forests undergoing insect-driven mortality

NASA Astrophysics Data System (ADS)

Gochis, D. J.; Brooks, P. D.; Harpold, A. A.; Ewers, B. E.; Pendall, E.; Barnard, H. R.; Reed, D.; Harley, P. C.; Hu, J.; Biederman, J.

2010-12-01

Given the magnitude and spatial extent of recent forest mortality in the western U.S. there is a pressing need to improve representation of such influences on the exchange of energy, water, biogeochemical and momentum fluxes in land-atmosphere parameterizations coupled to weather and climate models. In this talk we present observational data and model results from a new study aimed at improving understanding the impacts of mountain pine beetle-induced forest mortality in the central Rocky Mountains. Baseline observations and model runs from undisturbed lodgepole pine forest conditions are developed as references against which new observations and model runs from infested stands are compared. We will specifically look at the structure and evolution of sub-canopy energy exchange variables such as shortwave and longwave radiation and sub-canopy turbulence as well as sub-canopy precipitation, sapflow fluxes, canopy-scale fluxes and soil moisture and temperature. In this manner we seek to lay the ground work for evaluating the recent generation of land surface model changes aimed at representing insect-related forest dynamics in the CLM-C/N and Noah land surface models.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chong

We present a simple approach for determining ion, electron, and radiation temperatures of heterogeneous plasma-photon mixtures, in which temperatures depend on both material type and morphology of the mixture. The solution technique is composed of solving ion, electron, and radiation energy equations for both mixed and pure phases of each material in zones containing random mixture and solving pure material energy equations in subdivided zones using interface reconstruction. Application of interface reconstruction is determined by the material configuration in the surrounding zones. In subdivided zones, subzonal inter-material energy exchanges are calculated by heat fluxes across the material interfaces. Inter-material energymore » exchange in zones with random mixtures is modeled using the length scale and contact surface area models. In those zones, inter-zonal heat flux in each material is determined using the volume fractions.« less

Large Exciton Energy Shifts by Reversible Surface Exchange in 2D II-VI Nanocrystals.

PubMed

Zhou, Yang; Wang, Fudong; Buhro, William E

2015-12-09

Reaction of n-octylamine-passivated {CdSe[n-octylamine](0.53±0.06)} quantum belts with anhydrous metal carboxylates M(oleate)2 (M = Cd, Zn) results in a rapid exchange of the L-type amine passivation for Z-type M(oleate)2 passivation. The cadmium-carboxylate derivative is determined to have the composition {CdSe[Cd(oleate)2](0.19±0.02)}. The morphologies and crystal structures of the quantum belts are largely unaffected by the exchange processes. Addition of n-octylamine or oleylamine to the M(oleate)2-passivated quantum belts removes M(oleate)2 and restores the L-type amine passivation. Analogous, reversible surface exchanges are also demonstrated for CdS quantum platelets. The absorption and emission spectra of the quantum belts and platelets are reversibly shifted to lower energy by M(oleate)2 passivation vs amine passivation. The largest shift of 140 meV is observed for the Cd(oleate)2-passivated CdSe quantum belts. These shifts are attributed entirely to changes in the strain states in the Zn(oleate)2-passivated nanocrystals, whereas changes in strain states and confinement dimensions contribute roughly equally to the shifts in the Cd(oleate)2-passivated nanocrystals. Addition of Cd(oleate)2, which electronically couples to the nanocrystal lattices, increases the effective thickness of the belts and platelets by approximately a half of a monolayer, thus increasing the confinement dimension.

Isotopic exchange in mineral-fluid systems. IV. The crystal chemical controls on oxygen isotope exchange rates in carbonate-H 2O and layer silicate-H 2O systems

NASA Astrophysics Data System (ADS)

Cole, David R.

2000-03-01

Oxygen isotope exchange between minerals and water in systems far from chemical equilibrium is controlled largely by surface reactions such as dissolution-precipitation. In many cases, this behavior can be modeled adequately by a simple pseudo-first order rate model that accounts for changes in surface area of the solid. Previous modeling of high temperature isotope exchange data for carbonates, sulfates, and silicates indicated that within a given mineral group there appears to be a systematic relationship between rate and mineral chemistry. We tested this idea by conducting oxygen isotope exchange experiments in the systems, carbonate-H 2O and layer silicate-H 2O at 300 and 350°C, respectively. Witherite (BaCO 3), strontianite (SrCO 3) and calcite (CaCO 3) were reacted with pure H 2O for different lengths of time (271-1390 h) at 300°C and 100 bars. The layer silicates, chlorite, biotite and muscovite were reacted with H 2O for durations ranging from 132 to 3282 h at 350°C and 250 bars. A detailed survey of grain sizes and grain habits using scanning electron microscopy (SEM) indicated that grain regrowth occurred in all experiments to varying extents. Changes in the mean grain diameters were particularly significant in experiments involving withertite, strontianite and biotite. The variations in the extent of oxygen isotope exchange were measured as a function of time, and fit to a pseudo-first order rate model that accounted for the change in surface area of the solid during reaction. The isotopic rates (ln r) for the carbonate-H 2O system are -20.75 ± 0.44, -18.95 ± 0.62 and -18.51 ± 0.48 mol O m -2 s -1 for calcite, strontianite and witherite, respectively. The oxygen isotope exchange rates for layer silicate-H 2O systems are -23.99 ± 0.89, -23.14 ± 0.74 and -22.40 ± 0.66 mol O m -2 s -1 for muscovite, biotite and chlorite, respectively. The rates for the carbonate-H 2O systems increase in order from calcite to strontianite to witherite. This order clearly reflects the influence of the change in cation chemistry, i.e., Ba > Sr > Ca. A similar pattern is observed for the layer silicate-H 2O systems, where chlorite>biotite>muscovite. The link between cation chemistry and rate is more complicated in this case, but in general, the order follows a trend where Mg-Fe > K-Mg > K, with an associated increase in Si and Al, and decrease in hydroxyl. The isotopic-chemical relations suggest that oxygen isotope exchange behavior monitored experimentally in this study is the net result of bond-breaking and dissolution of the mineral, complex ion formation in solution and growth of the mineral, whose structure is controlled, in large part, by the lattice energy. We compared the rates against the electrostatic attractive lattice energies (neglecting the repulsive forces), normalized per number of cations. The correlations between rates and lattice energies are quite good for both mineral-H 2O systems. The increase in rates correlated with a decrease in the electrostatic attractive lattice energies, i.e., the greater the lattice energy required to break up the crystal, the more sluggish the rates for both chemical and isotopic exchange. By establishing an unambiguous relationship between rate, lattice energy, and ultimately temperature, we can begin to develop empirical equations useful in predicting rates of isotopic exchange for minerals for which experimental data are lacking.

Latent heat exchange in the boreal and arctic biomes.

PubMed

Kasurinen, Ville; Alfredsen, Knut; Kolari, Pasi; Mammarella, Ivan; Alekseychik, Pavel; Rinne, Janne; Vesala, Timo; Bernier, Pierre; Boike, Julia; Langer, Moritz; Belelli Marchesini, Luca; van Huissteden, Ko; Dolman, Han; Sachs, Torsten; Ohta, Takeshi; Varlagin, Andrej; Rocha, Adrian; Arain, Altaf; Oechel, Walter; Lund, Magnus; Grelle, Achim; Lindroth, Anders; Black, Andy; Aurela, Mika; Laurila, Tuomas; Lohila, Annalea; Berninger, Frank

2014-11-01

In this study latent heat flux (λE) measurements made at 65 boreal and arctic eddy-covariance (EC) sites were analyses by using the Penman-Monteith equation. Sites were stratified into nine different ecosystem types: harvested and burnt forest areas, pine forests, spruce or fir forests, Douglas-fir forests, broadleaf deciduous forests, larch forests, wetlands, tundra and natural grasslands. The Penman-Monteith equation was calibrated with variable surface resistances against half-hourly eddy-covariance data and clear differences between ecosystem types were observed. Based on the modeled behavior of surface and aerodynamic resistances, surface resistance tightly control λE in most mature forests, while it had less importance in ecosystems having shorter vegetation like young or recently harvested forests, grasslands, wetlands and tundra. The parameters of the Penman-Monteith equation were clearly different for winter and summer conditions, indicating that phenological effects on surface resistance are important. We also compared the simulated λE of different ecosystem types under meteorological conditions at one site. Values of λE varied between 15% and 38% of the net radiation in the simulations with mean ecosystem parameters. In general, the simulations suggest that λE is higher from forested ecosystems than from grasslands, wetlands or tundra-type ecosystems. Forests showed usually a tighter stomatal control of λE as indicated by a pronounced sensitivity of surface resistance to atmospheric vapor pressure deficit. Nevertheless, the surface resistance of forests was lower than for open vegetation types including wetlands. Tundra and wetlands had higher surface resistances, which were less sensitive to vapor pressure deficits. The results indicate that the variation in surface resistance within and between different vegetation types might play a significant role in energy exchange between terrestrial ecosystems and atmosphere. These results suggest the need to take into account vegetation type and phenology in energy exchange modeling. © 2014 John Wiley & Sons Ltd.

A Hybrid Density Functional Study of Atomic Hydrogen and Oxygen Adsorptions on the (0001) Surface of Non-Magnetic DHCP Americium

NASA Astrophysics Data System (ADS)

Amdani-Moten, Shafaq; Atta-Fynn, Raymond; Ray, Asok

2010-03-01

As our group have recently shown^+, hybrid density functional theory (HDFT) which replaces a fraction (40%) of approximate DFT exchange with exact Hartree-Fock exchange yield structural, magnetic, and electronic properties for Americium-I that are in excellent agreement with experimental data. As a natural progression, ab initio calculations for atomic adsorptions on the (0001) surface of non-magnetic americium have been performed using HDFT. The americium surface is modeled by a seven-layer slab using inversion symmetry consisting of one atom per layer and non-magnetic ABAC stacking arrangement of these layers. Top, bridge, hcp and fcc chemisorption sites have been investigated with energies optimized with respect to the adatom distance from the surface. Details of the chemisorptions processes as well as comparisons of different sites will be presented. ^+ R. Atta-Fynn and A. K. Ray, Chemical Physics Letters, 482, 223-227 (2009).

Effects of exchanged cation and layer charge on the sorption of water and EGME vapors on montmorillonite clays

USGS Publications Warehouse

Chiou, Cary T.; Rutherford, David W.

1997-01-01

The effects of exchanged cation and layer charge on the sorption of water and ethylene glycol monoethyl ether (EGME) vapors on montmorillonite have been studied on SAz-1 and SWy-1 source clays, each exchanged respectively with Ca, Na, K, Cs and tetramethylammonium (TMA) cations. The corresponding lattice expansions were also determined, and the corresponding N2 adsorption data were provided for comparison. For clays exchanged with cations of low hydrating powers (such as K, Cs and TMA), water shows a notably lower uptake than does N2 at low relative pressures (P/P0). By contrast, EGME shows higher uptakes than N2 on all exchanged clays at all P/P0. The anomaly for water is attributed to its relatively low attraction for siloxane surfaces of montmorillonite because of its high cohesive energy density. In addition to solvating cations and expanding interlayers, water and EGME vapors condense into small clay pores and interlayer voids created by interlayer expansion. The initial (dry) interlayer separation varies more significantly with cation type than with layer charge; the water-saturated interlayer separation varies more with cation type than the EGME-saturated interlayer separation. Because of the differences in surface adsorption and interlayer expansion for water and EGME, no general correspondence is found between the isotherms of water and EGME on exchanged clays, nor is a simple relation observed between the overall uptake of either vapor and the cation solvating power. The excess interlayer capacities of water and of EGME that result from lattice expansion of the exchanged clays are estimated by correcting for amounts of vapor adsorption on planar clay surfaces and of vapor condensation into intrinsic clay pores. The resulting data follow more closely the relative solvating powers of the exchanged cations.

Kinetics of hydrogen isotope exchange in β-phase Pd-H-D

DOE PAGES

Luo, Weifang; Cowgill, Donald F.

2015-07-22

Hydrogen isotope gas exchange within palladium powders is examined using a batch-type reactor coupled to a residual gas analyzer (RGA). Furthermore, the exchange rates in both directions (H 2 + PdD and D 2 + PdH) are measured in the temperature range 178–323 K for the samples with different particle sizes. The results show this batch-type exchange is closely approximated as a first-order kinetic process with a rate directly proportional to the surface area of the powder particles. An exchange rate constant of 1.40 ± 0.24 μmol H 2/atm cm 2 s is found for H 2 + PdD atmore » 298 K, 1.4 times higher than that for D 2 + PdH, with an activation energy of 25.0 ± 3.2 kJ/mol H for both exchange directions. Finally, a comparison of exchange measurement techniques shows these coefficients, and the fundamental exchange probabilities are in good agreement with those obtained by NMR and flow techniques.« less

Thermal Energy Exchange Model and Water Loss of a Barrel Cactus, Ferocactus acanthodes1

PubMed Central

Lewis, Donald A.; Nobel, Park S.

1977-01-01

The influences of various diurnal stomatal opening patterns, spines, and ribs on the stem surface temperature and water economy of a CAM succulent, the barrel cactus Ferocactus acanthodes, were examined using an energy budget model. To incorporate energy exchanges by shortwave and longwave irradiation, latent heat, conduction, and convection as well as the heat storage in the massive stem, the plant was subdivided into over 100 internal and external regions in the model. This enabled the average surface temperature to be predicted within 1 C of the measured temperature for both winter and summer days. Reducing the stem water vapor conductance from the values observed in the field to zero caused the average daily stem surface temperature to increase only 0.7 C for a winter day and 0.3 C for a summer day. Thus, latent heat loss does not substantially reduce stem temperature. Although the surface temperatures averaged 18 C warmer for the summer day than for the winter day for a plant 41 cm tall, the temperature dependence of stomatal opening caused the simulated nighttime water loss rates to be about the same for the 2 days. Spines moderated the amplitude of the diurnal temperature changes of the stem surface, since the daily variation was 17 C for the winter day and 25 C for the summer day with spines compared with 23 C and 41 C, respectively, in their simulated absence. Ribs reduced the daytime temperature rise by providing 54% more area for convective heat loss than for a smooth circumscribing surface. In a simulation where both spines and ribs were eliminated, the daytime average surface temperature rose by 5 C. PMID:16660148

Measurements and Modeling of Turbulent Fluxes during Persistent Cold Air Pool Events in Salt Lake Valley, Utah

NASA Astrophysics Data System (ADS)

Ivey, C. E.; Sun, X.; Holmes, H.

2017-12-01

Land surface processes are important in meteorology and climate research since they control the partitioning of surface energy and water exchange at the earth's surface. The surface layer is coupled to the planetary boundary layer (PBL) by surface fluxes, which serve as sinks or sources of energy, moisture, momentum, and atmospheric pollutants. Quantifying the surface heat and momentum fluxes at the land-atmosphere interface, especially for different surface land cover types, is important because they can further influence the atmospheric dynamics, vertical mixing, and transport processes that impact local, regional, and global climate. A cold air pool (CAP) forms when a topographic depression (i.e., valley) fills with cold air, where the air in the stagnant layer is colder than the air aloft. Insufficient surface heating, which is not able to sufficiently erode the temperature inversion that forms during the nighttime stable boundary layer, can lead to the formation of persistent CAPs during wintertime. These persistent CAPs can last for days, or even weeks, and are associated with increased air pollution concentrations. Thus, realistic simulations of the land-atmosphere exchange are meaningful to achieve improved predictions of the accumulation, transport, and dispersion of air pollution concentrations. The focus of this presentation is on observations and modeling results using turbulence data collected in Salt Lake Valley, Utah during the 2010-2011 wintertime Persistent Cold Air Pool Study (PCAPS). Turbulent fluxes and the surface energy balance over seven land use types are quantified. The urban site has an energy balance ratio (EBR) larger than one (1.276). Negative Bowen ratio (-0.070) is found at the cropland site. In addition to turbulence observations, half-hourly WRF simulated net radiation, latent heat, sensible heat, ground heat fluxes during one persistent CAP event are evaluated using the PCAPS observations. The results show that sensible and latent heat fluxes during the CAP event are overestimated. The sensitivity of WRF results to large-scale forcing datasets, PBL schemes and land surface models (LSMs) are also investigated. The optimal WRF configuration for simulating surface turbulent fluxes and atmospheric mixing during CAP events is determined.

Symmetry energy III: Isovector skins

NASA Astrophysics Data System (ADS)

Danielewicz, Paweł; Singh, Pardeep; Lee, Jenny

2017-02-01

Isoscalar density is a sum of neutron and proton densities and isovector is a normalized difference. Here, we report the experimental evidence for the displacement of the isovector and isoscalar surfaces in nuclei, by ∼ 0.9 fm from each other. We analyze data on quasielastic (QE) charge exchange (p,n) reactions, concurrently with proton and neutron elastic scattering data for the same target nuclei, following the concepts of the isoscalar and isovector potentials combined into Lane optical potential. The elastic data largely probe the geometry of the isoscalar potential and the (p,n) data largely probe a relation between the geometries of the isovector and isoscalar potentials. The targets include 48Ca, 90Zr, 120Sn and 208Pb and projectile incident energy values span the range of (10-50) MeV. In our fit to elastic and QE charge-exchange data, we allow the values of isoscalar and isovector radii, diffusivities and overall potential normalizations to float away from those in the popular Koning and Delaroche parametrization. We find that the best-fit isovector radii are consistently larger than isoscalar and the best-fit isovector surfaces are steeper. Upon identifying the displacement of the potential surfaces with the displacement of the surfaces for the densities in the Skyrme-Hartree-Fock calculations, and by supplementing the results with those from analyzing excitation energies to isobaric analog states in the past, we arrive at the slope and value of the symmetry energy at normal density of 70 < L < 101 MeV and 33.5 < aaV < 36.4 MeV, respectively.

Jump rates for surface diffusion of large molecules from first principles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen

2015-04-21

We apply a recently developed stochastic model for the surface diffusion of large molecules to calculate jump rates for 9,10-dithioanthracene on a Cu(111) surface. The necessary input parameters for the stochastic model are calculated from first principles using density functional theory (DFT). We find that the inclusion of van der Waals corrections to the DFT energies is critical to obtain good agreement with experimental results for the adsorption geometry and energy barrier for diffusion. The predictions for jump rates in our model are in excellent agreement with measured values and show a marked improvement over transition state theory (TST). Wemore » find that the jump rate prefactor is reduced by an order of magnitude from the TST estimate due to frictional damping resulting from energy exchange with surface phonons, as well as a rotational mode of the diffusing molecule.« less

Evaluation of surface energy and radiation balance systems on the Konza Prairie

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.

1987-01-01

Four Surface Energy and Radiation Balance Systems (SERBS) were installed and operated for two weeks in Kansas during July of 1986. Surface energy and radiation balances were investigated on six sites on the Konza Prairie about 3 km south of Manhattan, Kansas. Measurements were made to allow the computation of these radiation components: total solar and diffuse radiation, reflected solar radiation, net radiation, and longwave radiation upward and downward. Measurements were made to allow the computation of the sensible and latent heat fluxes by the Bowen ratio method using differential psychrometers on automatic exchange mechanisms. The report includes a description of the experimental sites, data acquisition systems and sensors, data acquisitions system operating instructions, and software used for data acquisition and analysis. In addition, data listings and plots of the energy balance components for all days and systems are given.

Exchangeable cations-mediated photodegradation of polycyclic aromatic hydrocarbons (PAHs) on smectite surface under visible light.

PubMed

Jia, Hanzhong; Li, Li; Chen, Hongxia; Zhao, Yue; Li, Xiyou; Wang, Chuanyi

2015-04-28

Clay minerals saturated with different exchangeable cations are expected to play various roles in photodegradation of polycyclic aromatic hydrocarbons (PAHs) via direct and/or indirect pathways on clay surfaces. In the present study, anthracene and phenanthrene were selected as molecule probes to investigate the roles of exchangeable cations on their photodegradation under visible light irradiation. For five types of cation-modified smectite clays, the photodegradation rate of anthracene and phenanthrene follows the order: Fe(3+)>Al(3+)>Cu(2+)>Ca(2+)>K(+)>Na(+), which is consistent with the binding energy of cation-π interactions between PAHs and exchangeable cations. The result suggests that PAHs photolysis rate depends on cation-π interactions on clay surfaces. Meanwhile, the deposition of anthracene at the Na(+)-smectite and K(+)-smectite surface favors solar light absorption, resulting in enhanced direct photodecomposition of PAHs. On the other hand, smectite clays saturated with Fe(3+), Al(3+), and Cu(2+) are highly photoreactive and can act as potential catalysts giving rise to oxidative radicals such as O2(-) , which initiate the transformation of PAHs. The present work provides valuable insights into understanding the transformation and fate of PAHs in the natural soil environment and sheds light on the development of technologies for contaminated land remediation. Copyright © 2015 Elsevier B.V. All rights reserved.

Adaptive Biasing Combined with Hamiltonian Replica Exchange to Improve Umbrella Sampling Free Energy Simulations.

PubMed

Zeller, Fabian; Zacharias, Martin

2014-02-11

The accurate calculation of potentials of mean force for ligand-receptor binding is one of the most important applications of molecular simulation techniques. Typically, the separation distance between ligand and receptor is chosen as a reaction coordinate along which a PMF can be calculated with the aid of umbrella sampling (US) techniques. In addition, restraints can be applied on the relative position and orientation of the partner molecules to reduce accessible phase space. An approach combining such phase space reduction with flattening of the free energy landscape and configurational exchanges has been developed, which significantly improves the convergence of PMF calculations in comparison with standard umbrella sampling. The free energy surface along the reaction coordinate is smoothened by iteratively adapting biasing potentials corresponding to previously calculated PMFs. Configurations are allowed to exchange between the umbrella simulation windows via the Hamiltonian replica exchange method. The application to a DNA molecule in complex with a minor groove binding ligand indicates significantly improved convergence and complete reversibility of the sampling along the pathway. The calculated binding free energy is in excellent agreement with experimental results. In contrast, the application of standard US resulted in large differences between PMFs calculated for association and dissociation pathways. The approach could be a useful alternative to standard US for computational studies on biomolecular recognition processes.

Remote Sensing of Icy Galilean Moon Surface and Atmospheric Composition Using Low Energy (1 eV-4 keV) Neutral Atom Imaging

NASA Technical Reports Server (NTRS)

Collier, M. R.; Sittler, E.; Chornay, D.; Cooper, J. F.; Coplan, M.; Johnson, R. E.

2004-01-01

We describe a low energy neutral atom imager suitable for composition measurements Europa and other icy Galilean moons in the Jovian magnetosphere. This instrument employs conversion surface technology and is sensitive to either neutrals converted to negative ions, neutrals converted to positive ions and the positive ions themselves depending on the power supply. On a mission such as the Jupiter Icy Moons Orbiter (JIMO), two back-to-back sensors would be flown with separate power supplies fitted to the neutral atom and iodneutral atom sides. This will allow both remote imaging of 1 eV < E < 4 keV neutrals from icy moon surfaces and atmospheres, and in situ measurements of ions at similar energies in the moon ionospheres and Jovian magnetospheric plasma. The instrument provides composition measurements of the neutrals and ions that enter the spectrometer with a mass resolution dependent on the time-of-flight subsystem and capable of resolving molecules. The lower energy neutrals, up to tens of eV, arise from atoms and molecules sputtered off the moon surfaces and out of the moon atmospheres by impacts of more energetic (keV to MeV) ions from the magnetosphere. Direct Simulation Monte Carlo (DSMC) models are used to convert measured neutral abundances to compositional distributions of primary and trace species in the sputtered surfaces and atmospheres. The escaping neutrals can also be detected as ions after photo- or plasma-ionization and pickup. Higher energy, keV neutrals come from charge exchange of magnetospheric ions in the moon atmospheres and provide information on atmospheric structure. At the jovicentric orbits of the icy moons the presence of toroidal gas clouds, as detected at Europa's orbit, provide M e r opportunities to analyze both the composition of neutrals and ions originating from the moon surfaces, and the characteristics of magnetospheric ions interacting with neutral cloud material. Charge exchange of low energy ions near the moons, and directional distributions of the resultant neutrals, allow indirect global mapping of magnetic field structures around the moons. Temporal variation of the magnetic structures can be linked to induced magnetic fields associated with subsurface oceans.

An energy balance climate model with cloud feedbacks

NASA Technical Reports Server (NTRS)

Roads, J. O.; Vallis, G. K.

1984-01-01

The present two-level global climate model, which is based on the atmosphere-surface energy balance, includes physically based parameterizations for the exchange of heat and moisture across latitude belts and between the surface and the atmosphere, precipitation and cloud formation, and solar and IR radiation. The model field predictions obtained encompass surface and atmospheric temperature, precipitation, relative humidity, and cloudiness. In the model integrations presented, it is noted that cloudiness is generally constant with changing temperature at low latitudes. High altitude cloudiness increases with temperature, although the cloud feedback effect on the radiation field remains small because of compensating effects on thermal and solar radiation. The net global feedback by the cloud field is negative, but small.

Characterization of xenon ion and neutral interactions in a well-characterized experiment

NASA Astrophysics Data System (ADS)

Patino, Marlene I.; Wirz, Richard E.

2018-06-01

Interactions between fast ions and slow neutral atoms are commonly dominated by charge-exchange and momentum-exchange collisions, which are important to understanding and simulating the performance and behavior of many plasma devices. To investigate these interactions, this work developed a simple, well-characterized experiment that accurately measures the behavior of high energy xenon ions incident on a background of xenon neutral atoms. By using well-defined operating conditions and a simple geometry, these results serve as canonical data for the development and validation of plasma models and models of neutral beam sources that need to ensure accurate treatment of angular scattering distributions of charge-exchange and momentum-exchange ions and neutrals. The energies used in this study are relevant for electric propulsion devices ˜1.5 keV and can be used to improve models of ion-neutral interactions in the plume. By comparing these results to both analytical and computational models of ion-neutral interactions, we discovered the importance of (1) accurately treating the differential cross-sections for momentum-exchange and charge-exchange collisions over a large range of neutral background pressures and (2) properly considering commonly overlooked interactions, such as ion-induced electron emission from nearby surfaces and neutral-neutral ionization collisions.

High-Pressure Oxygen Generation for Outpost EVA

NASA Technical Reports Server (NTRS)

Jeng, Frank; Conger, Bruce; Anderson, Molly

2008-01-01

Low Lunar Orbit (LLO) poses unique thermal challenges for the orbiting space craft, particularly regarding the performance of the radiators. The emitted infrared (IR) heat flux from the lunar surface varies drastically from the light side to the dark side of the moon. Due to the extremely high incident IR flux, especially at low beta angles, a radiator is oftentimes unable to reject the vehicle heat load throughout the entire lunar orbit. One solution to this problem is to implement Phase Change Material (PCM) Heat Exchangers. PCM Heat Exchangers act as a "thermal capacitor, storing thermal energy when the radiator is unable to reject the required heat load. The stored energy is then removed from the PCM heat exchanger when the environment is more benign. Because they do not use an expendable resource, such as the feed water used by sublimators and evaporators, PCM Heat Exchangers are ideal for long duration Low Lunar Orbit missions. The Advanced Thermal Control project at JSC is completing a PCM heat exchanger life test to determine whether further technology development is warranted. The life test is being conducted on four nPentadecane, carbon filament heat exchangers. Fluid loop performance, repeatability, and measurement of performance degradation over 2500 meltfreeze cycles will be performed and reported in the current document.

Remote Sensing of Energy Distribution Characteristics over the Tibet

NASA Astrophysics Data System (ADS)

Shi, J.; Husi, L.; Wang, T.

2017-12-01

The overall objective of our study is to quantify the spatiotemporal characteristics and changes of typical factors dominating water and energy cycles in the Tibet region. Especially, we focus on variables of clouds optical & microphysical parameters, surface shortwave and longwave radiation. Clouds play a key role in the Tibetan region's water and energy cycles. They seriously impact the precipitation, temperature and surface energy distribution. Considering that proper cloud products with relatively higher spatial and temporal sampling and with satisfactory accuracy are serious lacking in the Tibet region, except cloud optical thickness, cloud effective radius and liquid/ice water content, the cloud coverage dynamics at hourly scales also analyzed jointly based on measurements of Himawari-8, and MODIS. Surface radiation, as an important energy source in perturbating the Tibet's evapotranspiration, snow and glacier melting, is a controlling factor in energy balance in the Tibet region. All currently available radiation products in this area are not suitable for regional scale study of water and energy exchange and snow/glacier melting due to their coarse resolution and low accuracies because of cloud and topography. A strategy for deriving land surface upward and downward radiation by fusing optical and microwave remote sensing data is proposed. At the same time, the big topographic effect on the surface radiation are also modelled and analyzed over the Tibet region.

Electronic structures of of PuX (X=S, Se, Te)

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi

2013-08-01

We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.

Scale - dependent effects on the surface energy fluxes modelling in Iberian oak-savanna (dehesa) using the Two-Source Energy Balance (TSEB)

NASA Astrophysics Data System (ADS)

Andreu, Ana; Nieto, Hector; Gómez-Giráldez, Pedro; González-Dugo, Maria P.

2017-04-01

Iberian semi-arid oak-savannas (dehesas) are complex ecosystems where bare soil and different layers of vegetation (grass/scrubs/trees) are distributed following heterogeneous patterns. An assumption of the two source energy balance models is that the effective source/sink for turbulent flux exchange at the surface(canopy/soil) is described by a bulk radiometric surface temperature (TRAD) and resistance. Therefore, the agreement of the TRAD used as an input to these models, with the "bulk" concept (determined by the spatial resolution), will influence the final energy fluxes estimations. The representativeness of the field-ground measurements, the spatial resolution of sensors, the averaging and the up-scaling of TRAD and the ecosystem vegetation parameters, will be crucial for the precision of the results, more than in homogeneous landscapes. The aim of this study is to analyze the scale-effects derived from TSEB application, comparing the observed energy fluxes and the estimated ones obtained from multiple TRAD data sources of different nature: tree/grass/soil ground-based observations, tower footprint, hyperspectral reflectance imagery acquired with an airborne platform, medium (Landsat) and low spatial resolution satellite data (Sentinel 3, MODIS), and how the up-scaling of the vegetation structural characteristics contribute to the discrepancies. The study area selected for this purpose is a dehesa site (Santa Clotilde, Cordoba), which present canopy mosaics (oak, annual grasses and bushes) differing in phenology, physiology and functioning, and bare soil, all of them influencing the turbulent and radiative exchanges.

Application of MODIS images for modeling the energy balance components in the semi-arid conditions of Brazil

NASA Astrophysics Data System (ADS)

H. de C. Teixeira, Antônio; Sherer-Warren, Morris; Lopes, Hélio L.; Hernandez, Fernando B. T.; Andrade, Ricardo G.; Neale, Christopher M. U.

2013-10-01

In the semi-arid areas of Petrolina municipality, Northeast Brazil, irrigated agriculture has replaced the natural vegetation, being important the quantification of the energy exchanges between the plants and the low atmosphere. MODIS satellite images and agro-meteorological data for the years of 2010 and 2011 were used together, for modelling the energy balance components under these conditions. Surface albedo (α0), NDVI and surface temperature (T0) were the remote sensing parameters necessary to calculate the latent heat flux (λE) and the surface resistance to evapotranspiration (rs) on a large scale. The daily net radiation (Rn) was retrieved from α0, air temperature (Ta) and transmissivity (τsw), allowing the quantification of the sensible heat flux (H) by residual in the energy balance. With threshold values for rs, it was possible to do a simplified vegetation classification. The incident solar radiation (RS↓) partitioned as Rn ranged from 0.40 to 0.51, corresponding respectively to periods after the rainy season and the driest conditions of the year, with the differences between irrigated crops and natural ecosystem not significant. Considering all periods along the year the averaged fractions of Rn partitioned as H, were 31 and 78%, for irrigated crops and natural vegetation, respectively, while as λE the corresponding ratios were 69 and 22%. It was observed heat advection from the dry areas to irrigated plots, with λE exceeding Rn by 9% during the coldest periods. The models tested here can be used for monitoring the energy exchanges in agro-ecosystems under conditions of land use and climate changes.

Energy saving technologies of the decentralized ventilation of buildings

NASA Astrophysics Data System (ADS)

Mansurov, R. Sh; Rafalskaya, T. A.

2017-11-01

The growing aspiration to energy saving and efficiency of energy leads to necessity to build tight enough buildings. As a result of this the quantity of infiltration air appears insufficient for realization of necessary air exchange in. One of decisions of the given problem is development and application for ventilation of premises of the decentralized forced-air and exhaust systems (DFAES) with recuperative or regenerative heat-exchangers. For an estimation of efficiency of DFAES following basic parameters have been certain: factor of energy saving; factor of efficiency of energy; factor of a heat transfer; factor of an effective utilization of a surface of heat exchange. Were estimated temperature of forced air; actual speed of an air jet on an entrance in a served zone; actual noise level; the charge of external air. Tests of DFAES were spent in natural conditions at which DFAES influenced all set of factors both an external climate, and an internal microclimate of a premise, and also the arrangement on a wind side or behind wind side of a building, influence of surrounding building, fluctuation of temperature of external air is considered. Proceeding from results and the analysis of the lead researches recommendations have been developed for development and manufacture of new sample of DFAES.

Long-term performance and characterization of microbial desalination cells in treating domestic wastewater.

PubMed

Luo, Haiping; Xu, Pei; Ren, Zhiyong

2012-09-01

Microbial desalination cell represents a new technology for simultaneous wastewater treatment, water desalination, and energy production. This study characterized the long-term performance of MDC during wastewater treatment and identified the key factors that caused performance decline. The 8-month operation shows that MDC performance decreased over time, as indicated by a 47% decline in current density, a 46% drop in Columbic efficiency, and a 27% decrease in desalination efficiency. Advanced electrochemical, microscopy, and spectroscopy analyses all confirmed biofouling on the anion exchange membrane, which increased system resistance and reduced ionic transfer and energy conversion efficiency. Minor chemical scaling was found on the cation exchange membrane surface. Microbial communities became less diverse at the end of operation, and Proteobacteria spp. was dominant on both anode and AEM fouling layer surface. These results provide insights into the viability of long-term MDC operation on reactor performance and direct system development through membrane optimization. Copyright © 2012 Elsevier Ltd. All rights reserved.

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: zhangdh@dicp.ac.cn; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Chen, Jun

2015-05-28

We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including themore » abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].« less

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations.

PubMed

Jiang, Wei; Roux, Benoît

2010-07-01

Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters "lambda" can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor lambda in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the inter-conversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter lambda and the boosting potential, in an extended dual array of coupled lambda- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of T4 lysozyme was calculated. The tests demonstrate that the dual lambda-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.

Active heat exchange system development for latent heat thermal energy storage

NASA Technical Reports Server (NTRS)

Alario, J.; Kosson, R.; Haslett, R.

1980-01-01

Various active heat exchange concepts were identified from among three generic categories: scrapers, agitators/vibrators and slurries. The more practical ones were given a more detailed technical evaluation and an economic comparison with a passive tube-shell design for a reference application (300 MW sub t storage for 6 hours). Two concepts were selected for hardware development: (1) a direct contact heat exchanger in which molten salt droplets are injected into a cooler counterflowing stream of liquid metal carrier fluid, and (2) a rotating drum scraper in which molten salt is sprayed onto the circumference of a rotating drum, which contains the fluid salt is sprayed onto the circumference of a rotating drum, which contains the fluid heat sink in an internal annulus near the surface. A fixed scraper blade removes the solidified salt from the surface which was nickel plated to decrease adhesion forces. In addition to improving performance by providing a nearly constant transfer rate during discharge, these active heat exchanger concepts were estimated to cost at least 25% less than the passive tube-shell design.

Dynamic Stabilization of Metal Oxide–Water Interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.

2017-02-08

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locationsmore » and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.« less

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

DOE PAGES

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chu, Haijian; Huang, Hanchen; Wang, Jian

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Characteristics of organic soil in black spruce forests: implications for the application of land surface and ecosystem models in cold regions

Treesearch

Shuhua Yi; Kristen Manies; Jennifer Harden; David McGuire

2009-01-01

Soil organic layers (OL) play an important role in land-atmosphere exchanges of water, energy and carbon in cold environments. The proper implementation of OL in land surface and ecosystem models is important for predicting dynamic responses to climate warming. Based on the analysis of OL samples of black spruce (Picea mariana), we recommend that...

New Departure from Nucleate Boiling model relying on first principle energy balance at the boiling surface

NASA Astrophysics Data System (ADS)

Demarly, Etienne; Baglietto, Emilio

2017-11-01

Predictions of Departure from Nucleate Boiling have been a longstanding challenge when designing heat exchangers such as boilers or nuclear reactors. Many mechanistic models have been postulated over more than 50 years in order to explain this phenomenon but none is able to predict accurately the conditions which trigger the sudden change of heat transfer mode. This work aims at demonstrating the pertinence of a new approach for detecting DNB by leveraging recent experimental insights. The new model proposed departs from all the previous models by making the DNB inception come from an energy balance instability at the heating surface rather than a hydrodynamic instability of the bubbly layer above the surface (Zuber, 1959). The main idea is to modulate the amount of heat flux being exchanged via the nucleate boiling mechanism by the wetted area fraction on the surface, thus allowing a completely automatic trigger of DNB that doesn't require any parameter prescription. This approach is implemented as a surrogate model in MATLAB in order to validate the principles of the model in a simple and controlled geometry. Good agreement is found with the experimental data leveraged from the MIT Flow Boiling at various flow regimes. Consortium for Advanced Simulation of Light Water Reactors (CASL).

An Analytic Approach to Modeling Land-Atmosphere Interaction: 1. Construct and Equilibrium Behavior

NASA Astrophysics Data System (ADS)

Brubaker, Kaye L.; Entekhabi, Dara

1995-03-01

A four-variable land-atmosphere model is developed to investigate the coupled exchanges of water and energy between the land surface and atmosphere and the role of these exchanges in the statistical behavior of continental climates. The land-atmosphere system is substantially simplified and formulated as a set of ordinary differential equations that, with the addition of random noise, are suitable for analysis in the form of the multivariate Îto equation. The model treats the soil layer and the near-surface atmosphere as reservoirs with storage capacities for heat and water. The transfers between these reservoirs are regulated by four states: soil saturation, soil temperature, air specific humidity, and air potential temperature. The atmospheric reservoir is treated as a turbulently mixed boundary layer of fixed depth. Heat and moisture advection, precipitation, and layer-top air entrainment are parameterized. The system is forced externally by solar radiation and the lateral advection of air and water mass. The remaining energy and water mass exchanges are expressed in terms of the state variables. The model development and equilibrium solutions are presented. Although comparisons between observed data and steady state model results re inexact, the model appears to do a reasonable job of partitioning net radiation into sensible and latent heat flux in appropriate proportions for bare-soil midlatitude summer conditions. Subsequent work will introduce randomness into the forcing terms to investigate the effect of water-energy coupling and land-atmosphere interaction on variability and persistence in the climatic system.

Numerical simulation of the world ocean circulation

NASA Technical Reports Server (NTRS)

Takano, K.; Mintz, Y.; Han, Y. J.

1973-01-01

A multi-level model, based on the primitive equations, is developed for simulating the temperature and velocity fields produced in the world ocean by differential heating and surface wind stress. The model ocean has constant depth, free slip at the lower boundary, and neglects momentum advection; so that there is no energy exchange between the barotropic and baroclinic components of the motion, although the former influences the latter through temperature advection. The ocean model was designed to be coupled to the UCLA atmospheric general circulation model, for the study of the dynamics of climate and climate changes. But here, the model is tested by prescribing the observed seasonally varying surface wind stress and the incident solar radiation, the surface air temperature and humidity, cloudiness and the surface wind speed, which, together with the predicted ocean surface temperature, determine the surface flux of radiant energy, sensible heat and latent heat.

Improved chemical and electrochemical stability of perovskite oxides with less reducible cations at the surface

DOE PAGES

Tsvetkov, Nikolai; Lu, Qiyang; Sun, Lixin; ...

2016-06-13

Segregation and phase separation of aliovalent dopants on perovskite oxide (ABO 3 ) surfaces are detrimental to the performance of energy conversion systems such as solid oxide fuel/electrolysis cells and catalysts for thermochemical H 2 O and CO 2 splitting. One key reason behind the instability of perovskite oxide surfaces is the electrostatic attraction of the negatively charged A-site dopants (for example, Sr La ') by the positively charged oxygen vacancies (Vmore » $$••\\atop{o}$$) enriched at the surface. Here we show that reducing the surface V $$••\\atop{o}$$ concentration improves the oxygen surface exchange kinetics and stability significantly, albeit contrary to the well-established understanding that surface oxygen vacancies facilitate reactions with O 2 molecules. We take La 0.8 Sr 0.2 CoO 3 (LSC) as a model perovskite oxide, and modify its surface with additive cations that are more and less reducible than Co on the B-site of LSC. By using ambient-pressure X-ray absorption and photoelectron spectroscopy, we proved that the dominant role of the less reducible cations is to suppress the enrichment and phase separation of Sr while reducing the concentration of V $$••\\atop{o}$$ and making the LSC more oxidized at its surface. Consequently, we found that these less reducible cations significantly improve stability, with up to 30 times faster oxygen exchange kinetics after 54 h in air at 530 °C achieved by Hf addition onto LSC. Finally, the results revealed a 'volcano' relation between the oxygen exchange kinetics and the oxygen vacancy formation enthalpy of the binary oxides of the additive cations. This volcano relation highlights the existence of an optimum surface oxygen vacancy concentration that balances the gain in oxygen exchange kinetics and the chemical stability loss.« less

Improved chemical and electrochemical stability of perovskite oxides with less reducible cations at the surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsvetkov, Nikolai; Lu, Qiyang; Sun, Lixin

Segregation and phase separation of aliovalent dopants on perovskite oxide (ABO 3 ) surfaces are detrimental to the performance of energy conversion systems such as solid oxide fuel/electrolysis cells and catalysts for thermochemical H 2 O and CO 2 splitting. One key reason behind the instability of perovskite oxide surfaces is the electrostatic attraction of the negatively charged A-site dopants (for example, Sr La ') by the positively charged oxygen vacancies (Vmore » $$••\\atop{o}$$) enriched at the surface. Here we show that reducing the surface V $$••\\atop{o}$$ concentration improves the oxygen surface exchange kinetics and stability significantly, albeit contrary to the well-established understanding that surface oxygen vacancies facilitate reactions with O 2 molecules. We take La 0.8 Sr 0.2 CoO 3 (LSC) as a model perovskite oxide, and modify its surface with additive cations that are more and less reducible than Co on the B-site of LSC. By using ambient-pressure X-ray absorption and photoelectron spectroscopy, we proved that the dominant role of the less reducible cations is to suppress the enrichment and phase separation of Sr while reducing the concentration of V $$••\\atop{o}$$ and making the LSC more oxidized at its surface. Consequently, we found that these less reducible cations significantly improve stability, with up to 30 times faster oxygen exchange kinetics after 54 h in air at 530 °C achieved by Hf addition onto LSC. Finally, the results revealed a 'volcano' relation between the oxygen exchange kinetics and the oxygen vacancy formation enthalpy of the binary oxides of the additive cations. This volcano relation highlights the existence of an optimum surface oxygen vacancy concentration that balances the gain in oxygen exchange kinetics and the chemical stability loss.« less

Multi-Scale Observation and Modelling of Energy and Matter Exchange in the Atmospheric Boundary-Layer (ScaleX Campaigns)

NASA Astrophysics Data System (ADS)

Zeeman, M. J.; Wolz, K.; Adler, B.; Brenner, C.; De Roo, F.; Emeis, S.; Kalthoff, N.; Mauder, M.; Schäfer, K.; Wohlfahrt, G.; Zhao, P.

2016-12-01

We investigated biosphere-atmosphere exchange processes in relation to the atmospheric boundary-layer (ABL) flow in a shallow valley. Land-use heterogeneity and topography can force local atmospheric flow patterns, including local circulations. Such flow patterns can impair current techniques for the quantification and source attribution of surface-exchange fluxes due to flux-divergence, advection and decoupling. Wind field, temperature and humidity structures in the ABL were observed in high resolution with spatially distributed observations in a 1 km3 experimental domain. Remote-sensing observations of wind, temperature and particles in the ABL (Raman-lidar; RASS; ceilometer; microwave radiometer; 3D Doppler-lidar) were combined with a high-resolution network of in-situ observations that included vertical and horizontal profiles of wind, temperature, carbon dioxide, methane and water vapor concentrations. The experiments were co-located with the long-term eddy covariance (EC) observatory Fendt (DE-Fen; ICOS, TERENO) and were part of international cooperative efforts in 2015 and 2016 (the ScaleX campaigns). The gathered experimental data offers a scale-transcending insight in local flow patterns in mountainous terrain and their influence on surface-exchange fluxes of energy and matter as observed by EC and flux-gradient methodology. In addition, the data is used for validation of Large-Eddy Simulations in complex terrain using PALM-LES. Within this modelling framework, virtual measurements are conducted to further assess the importance of three-dimensional advective and horizontal turbulent transport terms.

Heat transfer characteristics of a surface type direct contact boiler

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deeds, R.S.; Jacobs, H.R.; Boehm, R.F.

1976-03-01

Two direct contact heat exchangers were constructed and test results were obtained using water and refrigerant 113 as the working fluids. The heat exchangers were operated in a three-phase mode; the water remained liquid throughout the vessel and the liquid refrigerant 113 underwent vaporization following direct injection into the water. The effect of important operational parameters--operating heights, refrigerant 113 injection techniques, mass flow ratios, and temperatures--was studied to determine generalized trends important in the design and operation of a prototype three-phase direct contact heat exchanger. The primary system used in this study performed well overall. The initial favorable results ofmore » this study warrant further investigation of direct contact heat exchange as a means of utilizing geothermal energy.« less

Oxygen surface exchange kinetics and stability of (La,Sr) 2 CoO 4±δ/La 1-xSr xMO 3-δ (M = Co and Fe) hetero-interfaces at intermediate temperatures

DOE PAGES

Lee, Dongkyu; Lee, Yueh-Lin; Hong, Wesley T.; ...

2014-11-13

Heterostructured oxide interfaces created by decorating Ruddlesden-Popper phases (A2BO4) or perovskites on perovskites have shown not only pronounced cation segregation at the interface and in the A2BO4 structure but also much enhanced kinetics for oxygen electrocatalysis at elevated temperatures. In this study, we report and compare the time-dependent surface exchange kinetics and stability of (La 0.5Sr 0.5) 2CoO 4 -decorated (LSC 214) La 0.6Sr 0.4Co 0.2Fe 0.8O 3-δ (LSCF 113) and La 0.8Sr 0.2CoO 3-δ (LSC 113) thin films. While LSC 214 decoration on LSC 113 greatly reduced the degradation in the surface exchange kinetics as a function of timemore » relative to LSC 113, LSCF 113 with LSC 214 coverage showed comparable surface exchange kinetics and stability to LSCF 113. This difference can be explained by greater surface stability of LSCF 113 than LSC 113 under testing conditions, and that LSC 214 decoration on LSC 113 reduced the decomposition of LSC 113 to form secondary phases that impedes oxygen exchange kinetics, and thus resulted in enhanced stability. This hypothesis is supported by the observations that annealing at 550 °C led to the formation of Sr-rich secondary particles on LSC 113 while no such particles were observed on LSCF 113. Density functional theory (DFT) computation provides further support, which revealed greater capacity of surface Sr segregation for LSCF 113 having SrO termination than LSC 113 having (La 0.25Sr 0.75)O termination for the experimental conditions, and lower energy gain to move Sr from LSCF 113 into LSC 214 relative to the LSC 214-LSC 113 system.« less

Modeling the Surface Energy Balance of the Core of an Old Mediterranean City: Marseille.

NASA Astrophysics Data System (ADS)

Lemonsu, A.; Grimmond, C. S. B.; Masson, V.

2004-02-01

The Town Energy Balance (TEB) model, which parameterizes the local-scale energy and water exchanges between urban surfaces and the atmosphere by treating the urban area as a series of urban canyons, coupled to the Interactions between Soil, Biosphere, and Atmosphere (ISBA) scheme, was run in offline mode for Marseille, France. TEB's performance is evaluated with observations of surface temperatures and surface energy balance fluxes collected during the field experiments to constrain models of atmospheric pollution and transport of emissions (ESCOMPTE) urban boundary layer (UBL) campaign. Particular attention was directed to the influence of different surface databases, used for input parameters, on model predictions. Comparison of simulated canyon temperatures with observations resulted in improvements to TEB parameterizations by increasing the ventilation. Evaluation of the model with wall, road, and roof surface temperatures gave good results. The model succeeds in simulating a sensible heat flux larger than heat storage, as observed. A sensitivity comparison using generic dense city parameters, derived from the Coordination of Information on the Environment (CORINE) land cover database, and those from a surface database developed specifically for the Marseille city center shows the importance of correctly documenting the urban surface. Overall, the TEB scheme is shown to be fairly robust, consistent with results from previous studies.

Surface atmosphere exchange in dry and a wet regime over the Ganges valley: a comprehensive investigation with direct observations and numerical simulations

NASA Astrophysics Data System (ADS)

Sathyanadh, Anusha; Prabhakaran, Thara; Karipot, Anandakumar

2017-04-01

Land atmosphere interactions in the Ganges Valley basin is a topic of significant importance as it is most vulnerable region due to extreme weather, air pollution, etc. The complete energy balance observations over this region was conducted as part of the CAIPEEX-IGOC (Cloud Aerosol Interaction and Precipitation Enhancement Experiment - Integrated Ground based Observational Campaign) experiment for an entire year. These observations give first insight into the partitioning of energy in this vulnerable environment during the dry and wet regimes, which are typically part of the intraseasonal oscillations during the Indian monsoon season. These transitions wet-dry and dry-wet are poorly represented in GCMs and is the motivation for the detailed investigation here. Observations conducted with micrometeorological tower instrumented with eddy covariance sensors, radiation balance, soil heat flux measurements, microwave radiometer, sodar, radiosonde data are used in the present study. A set of numerical investigations of different Planetary Boundary Layer (PBL) schemes is also carried out to investigate features of the diurnal cycle during the wet and dry regimes. General behaviour of both local and nonlocal PBL schemes found from the investigation is to accomplish enhanced mixing, leading to a deeper PBL in the valley. However, observations give clear evidence of residual boundary layer characterised by a weak stratification, playing a key role in the exchange of PBL air mass with that of free atmosphere. Impact of changes in parameterization and controlling factors on the PBL height are investigated. Case studies for a dry phase during the incidence of a heat wave and a wet phase during a land depression are presented. Observed diurnal features of the surface meteorological parameters including the surface energy budget components were well captured by local and nonlocal PBL schemes during both the cases. Vertical profiles of temperature, mixing ratio and winds from microwave radiometer, radiosonde sounding and SODAR measurements compared well with the model vertical profiles. All the schemes are able to capture the development of a drying phase, its persistence and revival after the drying, similar to observation. The characteristic features of the drying such as decrease in mixing ratio, PBL warming, enhanced PBL growth, variations in wind speed, etc were reproduced by the model simulations. Results indicate that model is simulating a drier and deeper surface and mixed layer, compared to the observations, which is assisted by enhanced mixing through deep updrafts rooted from the surface layer and downdrafts associated with the subsiding air reaching down to the surface. Two issues are identified with model as a) relating to enhanced mixing also assisted by the subsiding air at top of the boundary layer and b) the energy partitioning at the surface with significantly excess energy partitioned in to sensible heat flux, thus warming the model surface layer. A few aircraft observations are used to investigate entrainment issue and results from these analysis and inferences will be presented. The surface layer eddy covariance measurements of sensible and latent heat fluxes and surface layer relationships are used to tune the surface layer exchanges.

2D fluorescence spectroscopy for monitoring ion-exchange membrane based technologies - Reverse electrodialysis (RED).

PubMed

Pawlowski, Sylwin; Galinha, Claudia F; Crespo, João G; Velizarov, Svetlozar

2016-01-01

Reverse electrodialysis (RED) is one of the emerging, membrane-based technologies for harvesting salinity gradient energy. In RED process, fouling is an undesirable operation constraint since it leads to a decrease of the obtainable net power density due to increasing stack electric resistance and pressure drop. Therefore, early fouling detection is one of the main challenges for successful RED technology implementation. In the present study, two-dimensional (2D) fluorescence spectroscopy was used, for the first time, as a tool for fouling monitoring in RED. Fluorescence excitation-emission matrices (EEMs) of ion-exchange membrane surfaces and of natural aqueous streams were acquired during one month of a RED stack operation. Fouling evolvement on the ion-exchange membrane surfaces was successfully followed by 2D fluorescence spectroscopy and quantified using principal components analysis (PCA). Additionally, the efficiency of cleaning strategy was assessed by measuring the membrane fluorescence emission intensity before and after cleaning. The anion-exchange membrane (AEM) surface in contact with river water showed to be significantly affected due to fouling by humic compounds, which were found to cross through the membrane from the lower salinity (river water) to higher salinity (sea water) stream. The results obtained show that the combined approach of using 2D fluorescence spectroscopy and PCA has a high potential for studying fouling development and membrane cleaning efficiency in ion exchange membrane processes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Incorporating water-release and lateral protein interactions in modeling equilibrium adsorption for ion-exchange chromatography.

PubMed

Thrash, Marvin E; Pinto, Neville G

2006-09-08

The equilibrium adsorption of two albumin proteins on a commercial ion exchanger has been studied using a colloidal model. The model accounts for electrostatic and van der Waals forces between proteins and the ion exchanger surface, the energy of interaction between adsorbed proteins, and the contribution of entropy from water-release accompanying protein adsorption. Protein-surface interactions were calculated using methods previously reported in the literature. Lateral interactions between adsorbed proteins were experimentally measured with microcalorimetry. Water-release was estimated by applying the preferential interaction approach to chromatographic retention data. The adsorption of ovalbumin and bovine serum albumin on an anion exchanger at solution pH>pI of protein was measured. The experimental isotherms have been modeled from the linear region to saturation, and the influence of three modulating alkali chlorides on capacity has been evaluated. The heat of adsorption is endothermic for all cases studied, despite the fact that the net charge on the protein is opposite that of the adsorbing surface. Strong repulsive forces between adsorbed proteins underlie the endothermic heat of adsorption, and these forces intensify with protein loading. It was found that the driving force for adsorption is the entropy increase due to the release of water from the protein and adsorbent surfaces. It is shown that the colloidal model predicts protein adsorption capacity in both the linear and non-linear isotherm regions, and can account for the effects of modulating salt.

Defect controlled magnetism in FeP/graphene/Ni(111)

PubMed Central

Bhandary, Sumanta; Eriksson, Olle; Sanyal, Biplab

2013-01-01

Spin switching of organometallic complexes by ferromagnetic surfaces is an important topic in the area of molecular nanospintronics. Moreover, graphene has been shown as a 2D surface for physisorption of molecular magnets and strain engineering on graphene can tune the spin state of an iron porphyrin (FeP) molecule from S = 1 to S = 2. Our ab initio density functional calculations suggest that a pristine graphene layer placed between a Ni(111) surface and FeP yields an extremely weak exchange interaction between FeP and Ni whereas the introduction of defects in graphene shows a variety of ferromagnetic and antiferromagnetic exchange interactions. Moreover, these defects control the easy axes of magnetization, strengths of magnetic anisotropy energies and spin-dipolar contributions. Our study suggests a new way of manipulating molecular magnetism by defects in graphene and hence has the potential to be explored in designing spin qubits to realize logic operations in molecular nanospintronics. PMID:24296980

Hα line shape in front of the limiter in the HT-6M tokamak

NASA Astrophysics Data System (ADS)

Wan, Baonian; Li, Jiangang; Luo, Jiarong; Xie, Jikang; Wu, Zhenwei; Zhang, Xianmei; HT-6M Group

1999-11-01

The Hα line shape in front of the limiter in the HT-6M tokamak is analysed by multi-Gaussian fitting. The energy distribution of neutral hydrogen atoms reveals that Hα radiation is contributed by Franck-Condon atoms, atoms reflected at the limiter surface and charge exchange. Multi-Gaussian fitting of the Hα spectral profile indicates contributions of 60% from reflection particles and 40% from molecule dissociation to recycling. Ion temperatures in central regions are obtained from the spectral width of charge exchange components. Dissociation of hydrogen molecules and reflection of particles at the limiter surface are dominant in edge recycling. Reduction of particle reflection at the limiter surface is important for controlling edge recycling. The measured profiles of neutral hydrogen atom density are reproduced by a particle continuity equation and a simplified one dimensional Monte Carlo simulation code.

Carbon Redox-Polymer-Gel Hybrid Supercapacitors.

PubMed

Vlad, A; Singh, N; Melinte, S; Gohy, J-F; Ajayan, P M

2016-02-26

Energy storage devices that provide high specific power without compromising on specific energy are highly desirable for many electric-powered applications. Here, we demonstrate that polymer organic radical gel materials support fast bulk-redox charge storage, commensurate to surface double layer ion exchange at carbon electrodes. When integrated with a carbon-based electrical double layer capacitor, nearly ideal electrode properties such as high electrical and ionic conductivity, fast bulk redox and surface charge storage as well as excellent cycling stability are attained. Such hybrid carbon redox-polymer-gel electrodes support unprecedented discharge rate of 1,000C with 50% of the nominal capacity delivered in less than 2 seconds. Devices made with such electrodes hold the potential for battery-scale energy storage while attaining supercapacitor-like power performances.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

The RPA Atomization Energy Puzzle.

PubMed

Ruzsinszky, Adrienn; Perdew, John P; Csonka, Gábor I

2010-01-12

There is current interest in the random phase approximation (RPA), a "fifth-rung" density functional for the exchange-correlation energy. RPA has full exact exchange and constructs the correlation with the help of the unoccupied Kohn-Sham orbitals. In many cases (uniform electron gas, jellium surface, and free atom), the correction to RPA is a short-ranged effect that is captured by a local spin density approximation (LSDA) or a generalized gradient approximation (GGA). Nonempirical density functionals for the correction to RPA were constructed earlier at the LSDA and GGA levels (RPA+), but they are constructed here at the fully nonlocal level (RPA++), using the van der Waals density functional (vdW-DF) of Langreth, Lundqvist, and collaborators. While they make important and helpful corrections to RPA total and ionization energies of free atoms, they correct the RPA atomization energies of molecules by only about 1 kcal/mol. Thus, it is puzzling that RPA atomization energies are, on average, about 10 kcal/mol lower than those of accurate values from experiment. We find here that a hybrid of 50% Perdew-Burke-Ernzerhof GGA with 50% RPA+ yields atomization energies much more accurate than either one does alone. This suggests a solution to the puzzle: While the proper correction to RPA is short-ranged in some systems, its contribution to the correlation hole can spread out in a molecule with multiple atomic centers, canceling part of the spread of the exact exchange hole (more so than in RPA or RPA+), making the true exchange-correlation hole more localized than in RPA or RPA+. This effect is not captured even by the vdW-DF nonlocality, but it requires the different kind of full nonlocality present in a hybrid functional.

The canopy horizontal array turbulence study

Treesearch

Edward G. Patton; Thomas W. Horst; Peter P. Sullivan; Donald H. Lenschow; Steven P. Oncley; William O. J. Brown; Sean P. Burns; Alex B. Guenther; Andreas Held; Thomas Karl; Shane D. Mayor; Luciana V. Rizzo; Scott M. Spuler; Jielun Sun; Andrew A. Turnipsee; Eugene J. Allwine; Steven L. Edburg; Brian K. Lamb; Roni Avissar; Ronald J. Calhoun; Jan Kleissl; William J. Massman; Kyaw Tha Paw U; Jeffrey C. Weil

2011-01-01

Vegetation covers nearly 30% of Earth's land surface and influences climate through the exchanges of energy, water, carbon dioxide, and other chemical species with the atmosphere (Bonan 2008). The Earth's vegetation plays a critical role in the hydrological, carbon, and nitrogen cycles and also provides habitat and shelter for biota that deliver essential...

Testing of two source energy balance model under irrigated and dryland conditions using high resolution airborne imagery

USDA-ARS?s Scientific Manuscript database

Two Source Model (TSM) calculates the heat and water exchange and interaction between soil-atmosphere and vegetation-atmosphere separately. This is achieved through decomposition of radiometric surface temperature to soil and vegetation component temperatures either from multi-angular remotely sense...

Cosmic ray soil moisture observing systems comos in cap fields at El Reno Oklahoma

USDA-ARS?s Scientific Manuscript database

Soil water content (SWC) partitions rainfall into runoff and infiltration, modulates surface and atmospheric exchanges of water and energy, affects plant growth and crop yields, and impacts chemical and biological activities of soil, among other things. Thus, SWC, especially over large scales, is a...

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

PubMed

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

Upscaling surface energy fluxes over the North Slope of Alaska using airborne eddy-covariance measurements and environmental response functions

NASA Astrophysics Data System (ADS)

Serafimovich, Andrei; Metzger, Stefan; Hartmann, Jörg; Kohnert, Katrin; Zona, Donatella; Sachs, Torsten

2018-03-01

The objective of this study was to upscale airborne flux measurements of sensible heat and latent heat and to develop high resolution flux maps. In order to support the evaluation of coupled atmospheric/land-surface models we investigated spatial patterns of energy fluxes in relation to land-surface properties. We used airborne eddy-covariance measurements acquired by the POLAR 5 research aircraft in June-July 2012 to analyze surface fluxes. Footprint-weighted surface properties were then related to 21 529 sensible heat flux observations and 25 608 latent heat flux observations using both remote sensing and modelled data. A boosted regression tree technique was used to estimate environmental response functions between spatially and temporally resolved flux observations and corresponding biophysical and meteorological drivers. In order to improve the spatial coverage and spatial representativeness of energy fluxes we used relationships extracted across heterogeneous Arctic landscapes to infer high-resolution surface energy flux maps, thus directly upscaling the observational data. These maps of projected sensible heat and latent heat fluxes were used to assess energy partitioning in northern ecosystems and to determine the dominant energy exchange processes in permafrost areas. This allowed us to estimate energy fluxes for specific types of land cover, taking into account meteorological conditions. Airborne and modelled fluxes were then compared with measurements from an eddy-covariance tower near Atqasuk. Our results are an important contribution for the advanced, scale-dependent quantification of surface energy fluxes and provide new insights into the processes affecting these fluxes for the main vegetation types in high-latitude permafrost areas.

The direct exchange mechanism of induced spin polarization of low-dimensional π-conjugated carbon- and h-BN fragments at LSMO(001) MnO-terminated interfaces

NASA Astrophysics Data System (ADS)

Kuklin, Artem V.; Kuzubov, Alexander A.; Kovaleva, Evgenia A.; Lee, Hyosun; Sorokin, Pavel B.; Sakai, Seiji; Entani, Shiro; Naramoto, Hiroshi; Avramov, Paul

2017-10-01

Induced spin polarization of π-conjugated carbon and h-BN low dimensional fragments at the interfaces formed by deposition of pentacene molecule and narrow zigzag graphene and h-BN nanoribbons on MnO2-terminated LSMO(001) thin film was studied using GGA PBE+U PAW D3-corrected approach. Induced spin polarization of π-conjugated low-dimensional fragments is caused by direct exchange with Mn ions of LSMO(001) MnO-derived surface. Due to direct exchange, the pentacene molecule changes its diamagnetic narrow-band gap semiconducting nature to the ferromagnetic semiconducting state with 0.15 eV energy shift between spin-up and spin-down valence bands and total magnetic moment of 0.11 μB. Direct exchange converts graphene nanoribbon to 100% spin-polarized half-metal with large amplitude of spin-up electronic density at the Fermi level. The direct exchange narrows the h-BN nanoribbon band gap from 4.04 to 1.72 eV in spin-up channel and converts the h-BN ribbon semiconducting diamagnetic nature to a semiconducting magnetic one. The electronic structure calculations demonstrate a possibility to control the spin properties of low-dimensional π-conjugated carbon and h-BN fragments by direct exchange with MnO-derived LSMO(001) surface for spin-related applications.

Oxygen reduction on a Pt(111) catalyst in HT-PEM fuel cells by density functional theory

NASA Astrophysics Data System (ADS)

Sun, Hong; Li, Jie; Almheiri, Saif; Xiao, Jianyu

2017-08-01

The oxygen reduction reaction plays an important role in the performance of high-temperature proton exchange membrane (HT-PEM) fuel cells. In this study, a molecular dynamics model, which is based on the density functional theory and couples the system's energy, the exchange-correlation energy functional, the charge density distribution function, and the simplified Kohn-Sham equation, was developed to simulate the oxygen reduction reaction on a Pt(111) surface. Additionally, an electrochemical reaction system on the basis of a four-electron reaction mechanism was also developed for this simulation. The reaction path of the oxygen reduction reaction, the product structure of each reaction step and the system's energy were simulated. It is found that the first step reaction of the first hydrogen ion with the oxygen molecule is the controlling step of the overall reaction. Increasing the operating temperature speeds up the first step reaction rate and slightly decreases its reaction energy barrier. Our results provide insight into the working principles of HT-PEM fuel cells.

The Characterization of Atmospheric Boundary Layer Depth and Turbulence in a Mixed Rural and Urban Convective Environment

NASA Astrophysics Data System (ADS)

Hicks, Micheal M.

A comprehensive analysis of surface-atmosphere flux exchanges over a mixed rural and urban convective environment is conducted at Howard University Beltsville, MD Research Campus. This heterogeneous site consists of rural, suburban and industrial surface covers to its south, east and west, within a 2 km radius of a flux sensor. The eddy covariance method is utilized to estimate surface-atmosphere flux exchanges of momentum, heat and moisture. The attributes of these surface flux exchanges are contrasted to those of classical homogeneous sites and assessed for accuracy, to evaluate the following: (I) their similarity to conventional convective boundary layer (CBL) processes and (II) their representativeness of the surrounding environment's turbulent properties. Both evaluations are performed as a function of upwind surface conditions. In particular, the flux estimates' obedience to spectrum power laws and similarity theory relationships is used for performing the first evaluation, and their ability to close the surface energy balance and accurately model CBL heights is used for the latter. An algorithm that estimates atmospheric boundary layer heights from observed lidar extinction backscatter was developed, tested and applied in this study. The derived lidar based CBL heights compared well with those derived from balloon borne soundings, with an overall Pearson correlation coefficient and standard deviation of 0.85 and 223 m, respectively. This algorithm assisted in the evaluation of the response of CBL processes to surface heterogeneity, by deriving high temporal CBL heights and using them as independent references of the surrounding area averaged sensible heat fluxes. This study found that the heterogeneous site under evaluation was rougher than classical homogeneous sites, with slower dissipation rates of turbulent kinetic energy. Flux measurements downwind of the industrial complexes exhibited enhanced efficiency in surface-atmosphere momentum, heat, and moisture transport relative to their similarity theory predictions. In addition, these enhanced heat flux estimates ingested into the CBL slab model overestimated observed CBL heights. More spatial flux observations are needed to better understand the role that the industrial complexes are playing in enhancing the efficiency of turbulent processes, which may have important implications on the role humans are assuming in regional climate change.

Spatio-temporal variation in microclimate, the surface energy balance and ablation over a cirque glacier

NASA Astrophysics Data System (ADS)

Hannah, David M.; Gurnell, Angela M.; McGregor, Glenn R.

2000-06-01

Climatic processes, operating at a range of scales, drive energy fluxes at the glacier surface which control meltwater generation and ultimately runoff. Nevertheless, to date, most glacier microclimate research has been both temporally (short-term) and spatially (single station) restricted. This paper addresses this knowledge gap by reporting on a detailed, empirical study which characterizes spatio-temporal variations in and linkages between glacier microclimate, surface energy and mass exchanges within a small glacierized cirque (Taillon Glacier, French Pyrénées) over two melt seasons. Data collected at five automatic weather stations (AWSs) and over ablation stake networks suggest that topoclimates, altitude and transient snowline position primarily determine the distribution of glacier energy receipt and, in turn, snow- and ice-melt patterns. Generally net radiation is the dominant energy source, followed by sensible heat, while latent heat is an energy sink. However, the magnitude and partitioning of energy balance terms, and consequently ablation, vary across the glacier both seasonally and with prevailing weather conditions. Importantly, this paper demonstrates that such monitoring programmes are required to truly represent and provide a sound basis for modelling glacier energy and mass-balances in both space and time.

Atmospheric deposition of methanol over the Atlantic Ocean

PubMed Central

Yang, Mingxi; Nightingale, Philip D.; Beale, Rachael; Liss, Peter S.; Blomquist, Byron; Fairall, Christopher

2013-01-01

In the troposphere, methanol (CH3OH) is present ubiquitously and second in abundance among organic gases after methane. In the surface ocean, methanol represents a supply of energy and carbon for marine microbes. Here we report direct measurements of air–sea methanol transfer along a ∼10,000-km north–south transect of the Atlantic. The flux of methanol was consistently from the atmosphere to the ocean. Constrained by the aerodynamic limit and measured rate of air–sea sensible heat exchange, methanol transfer resembles a one-way depositional process, which suggests dissolved methanol concentrations near the water surface that are lower than what were measured at ∼5 m depth, for reasons currently unknown. We estimate the global oceanic uptake of methanol and examine the lifetimes of this compound in the lower atmosphere and upper ocean with respect to gas exchange. We also constrain the molecular diffusional resistance above the ocean surface—an important term for improving air–sea gas exchange models. PMID:24277830

Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Tatetsu, Yasutomi

2012-12-01

We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.

A study of mesoscale surface heat and moisture budgets and their relationship to airmass cumulus clouds observed in LANDSAT imagery. [Manhatten, Kansas and Fargo, North Dakota

NASA Technical Reports Server (NTRS)

Merritt, E. S. (Principal Investigator); Sabatini, R. R.; Heitkemper, L.; Hart, W. D.; Hlavka, D. L.

1976-01-01

The author has identified the following significant results. The three budget analyses show a weak correspondence between LANDSAT cloud patterns and elements of the energy and moisture budgets. It was found that a little more energy is contributed by the ground to heat the air in cloudy areas. Improvements are warranted in the budget models and data coverage necessary to describe the environment. These models can serve as a basis for more complex models of surface air heat and moisture exchanges which would utilize readily available meteorological data on a mesoscale.

Energy Balance Bowen Ratio (EBBR) Handbook

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cook, D. R.

2016-01-01

The Energy Balance Bowen Ratio (EBBR) system produces 30-minute estimates of the vertical fluxes of sensible and latent heat at the local surface. Flux estimates are calculated from observations of net radiation, soil surface heat flux, and the vertical gradients of temperature and relative humidity (RH). Meteorological data collected by the EBBR are used to calculate bulk aerodynamic fluxes, which are used in the Bulk Aerodynamic Technique (BA) EBBR value-added product (VAP) to replace sunrise and sunset spikes in the flux data. A unique aspect of the system is the automatic exchange mechanism (AEM), which helps to reduce errors frommore » instrument offset drift.« less

Energy Balance Bowen Ratio Station (EBBR) Handbook

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cook, DR

2011-02-23

The energy balance Bowen ratio (EBBR) system produces 30-minute estimates of the vertical fluxes of sensible and latent heat at the local surface. Flux estimates are calculated from observations of net radiation, soil surface heat flux, and the vertical gradients of temperature and relative humidity (RH). Meteorological data collected by the EBBR are used to calculate bulk aerodynamic fluxes, which are used in the Bulk Aerodynamic Technique (BA) EBBR value-added product (VAP) to replace sunrise and sunset spikes in the flux data. A unique aspect of the system is the automatic exchange mechanism (AEM), which helps to reduce errors frommore » instrument offset drift.« less

Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.

PubMed

Wei, Dongshan; Wang, Feng

2010-08-28

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

Mimicking coarse-grained simulations without coarse-graining: Enhanced sampling by damping short-range interactions

NASA Astrophysics Data System (ADS)

Wei, Dongshan; Wang, Feng

2010-08-01

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, H., E-mail: li-huanglong@mail.tsinghua.edu.cn; Gillen, R.; Robertson, J., E-mail: jr214@cam.ac.uk

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied.more » The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.« less

Surface wave effects on water temperature in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-08-01

Coupled circulation (NEMO) and wave model (WAM) system was used to study the effects of surface ocean waves on water temperature distribution and heat exchange at regional scale (the Baltic Sea). Four scenarios—including Stokes-Coriolis force, sea-state dependent energy flux (additional turbulent kinetic energy due to breaking waves), sea-state dependent momentum flux and the combination these forcings—were simulated to test the impact of different terms on simulated temperature distribution. The scenario simulations were compared to a control simulation, which included a constant wave-breaking coefficient, but otherwise was without any wave effects. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwelling's. Overall, when all three wave effects were accounted for, did the estimates of temperature improve compared to control simulation. During the summer, the wave-induced water temperature changes were up to 1 °C. In northern parts of the Baltic Sea, a warming of the surface layer occurs in the wave included simulations in summer months. This in turn reduces the cold bias between simulated and measured data, e.g. the control simulation was too cold compared to measurements. The warming is related to sea-state dependent energy flux. This implies that a spatio-temporally varying wave-breaking coefficient is necessary, because it depends on actual sea state. Wave-induced cooling is mostly observed in near-coastal areas and is the result of intensified upwelling in the scenario, when Stokes-Coriolis forcing is accounted for. Accounting for sea-state dependent momentum flux results in modified heat exchange at the water-air boundary which consequently leads to warming of surface water compared to control simulation.

Variability in benthic exchange rate, depth, and residence time beneath a shallow coastal estuary

NASA Astrophysics Data System (ADS)

Russoniello, C. J.; Michael, H. A.; Heiss, J.

2017-12-01

Hydrodynamically-driven exchange of water between the water column and shallow seabed aquifer, benthic exchange, is a significant and dynamic component of coastal and estuarine fluid budgets, but wave-induced benthic exchange has not been measured in the field. Mixing between surface water and groundwater solutes promotes ecologically important chemical reactions, so quantifying benthic exchange rates, depths, and residence times, constrains estimates of coastal chemical cycling. In this study, we present the first field-based direct measurements of wave-induced exchange and compare it to exchange induced by the other primary drivers of exchange - tides, and currents. We deployed instruments in a shallow estuary to measure benthic exchange and temporal variability over an 11-day period. Differential pressure sensors recorded pressure gradients across the seabed, and up-and down-looking ADCPs recorded currents and pressures from which wave parameters, surface-water currents, and water depth were determined. Wave-induced exchange was calculated directly from 1) differential pressure measurements, and indirectly with an analytical solution based on wave parameters from 2) ADCP and 3) weather station data. Groundwater flow models were used to assess the effects of aquifer properties on benthic exchange depth and residence time. Benthic exchange driven by tidal pumping or current-bedform interaction was calculated from tidal stage variation and from ADCP-measured currents at the bed, respectively. Waves were the primary benthic exchange driver (average = 20.0 cm/d, maximum = 92.3 cm/d) during the measurement period. Benthic exchange due to tides (average = 3.7 cm/d) and current-bedform interaction (average = 6.5x10-2 cm/d) was much lower. Wave-induced exchange calculated from pressure measurements and ADCP-measured wave parameters matched well, but wind-based rates underestimated wave energy and exchange. Groundwater models showed that residence time and depth increased in high-permeability, incompressible aquifers, and exchange rates increased in low-permeability, compressible aquifers. These findings support and extend the utility of existing wave-induced exchange solutions and will help managers assess the importance of benthic exchange on coastal chemical cycling.

The Role of Surface Energy Exchange for Simulating Wind Inflow: An Evaluation of Multiple Land Surface Models in WRF for the Southern Great Plains Site Field Campaign Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wharton, Sonia; Simpson, Matthew; Osuna, Jessica

The Weather Research and Forecasting (WRF) model is used to investigate choice of land surface model (LSM) on the near-surface wind profile, including heights reached by multi-megawatt wind turbines. Simulations of wind profiles and surface energy fluxes were made using five LSMs of varying degrees of sophistication in dealing with soil-plant-atmosphere feedbacks for the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility’s Southern Great Plains (SGP) Central Facility in Oklahoma. Surface-flux and wind-profile measurements were available for validation. The WRF model was run for three two-week periods during which varying canopy and meteorological conditions existed. Themore » LSMs predicted a wide range of energy-flux and wind-shear magnitudes even during the cool autumn period when we expected less variability. Simulations of energy fluxes varied in accuracy by model sophistication, whereby LSMs with very simple or no soil-plant-atmosphere feedbacks were the least accurate; however, the most complex models did not consistently produce more accurate results. Errors in wind shear also were sensitive to LSM choice and were partially related to the accuracy of energy flux data. The variability of LSM performance was relatively high, suggesting that LSM representation of energy fluxes in the WRF model remains a significant source of uncertainty for simulating wind turbine inflow conditions.« less

Clusters of isoleucine, leucine, and valine side chains define cores of stability in high-energy states of globular proteins: Sequence determinants of structure and stability.

PubMed

Kathuria, Sagar V; Chan, Yvonne H; Nobrega, R Paul; Özen, Ayşegül; Matthews, C Robert

2016-03-01

Measurements of protection against exchange of main chain amide hydrogens (NH) with solvent hydrogens in globular proteins have provided remarkable insights into the structures of rare high-energy states that populate their folding free-energy surfaces. Lacking, however, has been a unifying theory that rationalizes these high-energy states in terms of the structures and sequences of their resident proteins. The Branched Aliphatic Side Chain (BASiC) hypothesis has been developed to explain the observed patterns of protection in a pair of TIM barrel proteins. This hypothesis supposes that the side chains of isoleucine, leucine, and valine (ILV) residues often form large hydrophobic clusters that very effectively impede the penetration of water to their underlying hydrogen bond networks and, thereby, enhance the protection against solvent exchange. The linkage between the secondary and tertiary structures enables these ILV clusters to serve as cores of stability in high-energy partially folded states. Statistically significant correlations between the locations of large ILV clusters in native conformations and strong protection against exchange for a variety of motifs reported in the literature support the generality of the BASiC hypothesis. The results also illustrate the necessity to elaborate this simple hypothesis to account for the roles of adjacent hydrocarbon moieties in defining stability cores of partially folded states along folding reaction coordinates. © 2015 The Protein Society.

Development of an apparatus for obtaining molecular beams in the energy range from 2 to 200 eV

NASA Technical Reports Server (NTRS)

Clapier, R.; Devienne, F. M.; Roustan, A.; Roustan, J. C.

1985-01-01

The formation and detection of molecular beams obtained by charge exchange from a low-energy ion source is discussed. Dispersion in energy of the ion source was measured and problems concerning detection of neutral beams were studied. Various methods were used, specifically secondary electron emissivity of a metallic surface and ionization of a gas target with a low ionization voltage. The intensities of neutral beams as low as 10 eV are measured by a tubular electron multiplier and a lock-in amplifier.

An investigation of the normal momentum transfer for gases on tungsten

NASA Technical Reports Server (NTRS)

Moskal, E. J.

1971-01-01

The near monoenergetic beam of neutral helium and argon atoms impinged on a single crystal tungsten target, with the (100) face exposed to the beam. The target was mounted on a torsion balance. The rotation of this torsion balance was monitored by an optical lever, and this reading was converted to a measurement of the momentum exchange between the beam and the target. The tungsten target was flashed to a temperature in excess of 2000 C before every clean run, and the vacuum levels in the final chamber were typically between 0.5 and 1 ntorr. The momentum exchange for the helium-tungsten surface and the argon-tungsten surface combination was obtained over approximately a decade of incoming energy (for the argon gas) at angles of incidence of 0, 30, and 41 deg on both clean and dirty (gas covered) surfaces. The results exhibited a significant variation in momentum transfer between the data obtained for the clean and dirty surfaces. The values of normal momentum accommodation coefficient for the clean surface were found to be lower than the values previously reported.

Gold Nanoparticle Monolayers from Sequential Interfacial Ligand Exchange and Migration in a Three-Phase System

PubMed Central

Yang, Guang; Hallinan, Daniel T.

2016-01-01

Using a three-phase system, centimeter-scale monolayer gold nanoparticle (Au NP) films have been prepared that have long-range order and hydrophobic ligands. The system contains an interface between an aqueous phase containing Au NPs and an oil phase containing one of various types of amine ligands, and a water/air interface. As the Au NPs diffuse to the water/oil interface, ligand exchange takes place which temporarily traps them at the water/oil interface. The ligand-exchanged particles then spontaneously migrate to the air/water interface, where they self-assemble, forming a monolayer under certain conditions. The spontaneous formation of the NP film at the air/water interface was due to the minimization of the system Helmholtz free energy. However, the extent of surface functionalization was dictated by kinetics. This decouples interfacial ligand exchange from interfacial self-assembly, while maintaining the simplicity of a single system. The interparticle center-to-center distance was dictated by the amine ligand length. The Au NP monolayers exhibit tunable surface plasma resonance and excellent spatial homogeneity, which is useful for surface-enhanced Raman scattering. The “air/water/oil” self-assembly method developed here not only benefits the fundamental understanding of NP ligand conformations, but is also applicable to the manufacture of plasmonic nanoparticle devices with precisely designed optical properties. PMID:27762394

Kinetics of oxygen interstitial injection and lattice exchange in rutile TiO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorai, Prashun; Hollister, Alice G.; Pangan-Okimoto, Kristine

2014-05-12

The existence of a facile surface pathway for generation of O interstitials (O{sub i}) in rutile that can facilitate annihilation of O undesirable vacancies has been demonstrated recently. Through isotopic self-diffusion experiments, the present work determines a value of approximately 1.8 eV for the activation energy of O{sub i} injection from TiO{sub 2} (110). The mean path length for O{sub i} diffusion decreases by nearly an order of magnitude upon adsorption of 0.1 monolayer of sulfur. Sulfur apparently inhibits the surface annihilation rate of Ti interstitials, lowering their bulk concentration and the corresponding catalytic effect they seem to exert upon O{submore » i} exchange with the lattice.« less

Observed and modeled carbon and energy fluxes for agricultural sites under North American Carbon Program site-level interim synthesis

NASA Astrophysics Data System (ADS)

Lokupitiya, E. Y.; Denning, A.

2010-12-01

Croplands are unique, man-made ecosystems with dynamics mostly dependent on human decisions. Crops uptake a significant amount of Carbon dioxide (CO2) during their short growing seasons. Reliability of the available models to predict the carbon exchanges by croplands is important in estimating the cropland contribution towards overall land-atmosphere carbon exchange and global carbon cycle. The energy exchanges from croplands include both sensible and latent heat fluxes. This study focuses on analyzing the performance of 19 land surface models across five agricultural sites under the site-level interim synthesis of North American Carbon Program (NACP). Model simulations were performed using a common simulation protocol and input data, including gap-filled meteorological data corresponding to each site. The net carbon fluxes (i.e. net ecosystem exchange; NEE) and energy fluxes (sensible and latent heat) predicted by 12 models with sub-hourly/hourly temporal resolution and 7 models with daily temporal resolution were compared against the site-specific gap-filled observed flux tower data. Comparisons were made by site and crop type (i.e. maize, soybean, and wheat), mainly focusing on the coefficient of determination, correlation, root mean square error, and standard deviation. Analyses also compared the diurnal, seasonal, and inter-annual variability of the modeled fluxes against the observed data and the mean modeled data.

Sperry Low Temperature Geothermal Conversion System, Phase 1 and Phase 2. Volume 3: Systems description

NASA Astrophysics Data System (ADS)

Matthews, H. B.

The major fraction of hydrothermal resources with the prospect of economic usefulness for the generation of electricity are in the 300(0)F to 425(0)F temperature range. Cost effective conversion of the geothermal energy to electricity requires new ideas to improve conversion efficiency, enhance brine flow, reduce plant costs, increase plant availability, and shorten the time between investment and return. The problems addressed are those inherent in the geothermal environment, in the binary fluid cycle, in the difficulty of efficiently converting the energy of a low temperature resource, and in geothermal economics some of these problems are explained. The energy expended by the down hole pump; the difficulty in designing reliable down hole equipment; fouling of heat exchanger surfaces by geothermal fluids; the unavailability of condenser cooling water at most geothermal sites; the large portion of the available energy used by the feed pump in a binary system; the pinch effect, a loss in available energy in transferring heat from water to an organic fluid; flow losses in fluids that carry only a small amount of useful energy to begin with; high heat exchanger costs, the lower the temperature interval of the cycle, the higher the heat exchanger costs in $/kW; the complexity and cost of the many auxiliary elements of proposed geothermal plants; and the unfortunate cash flow vs. investment curve caused by the many years of investment required to bring a field into production before any income is realized.

Selective passive adsorption of nitrate with surfactant treated porous electrode and electrostatic regeneration

NASA Astrophysics Data System (ADS)

Oyarzun, Diego I.; Hemmatifar, Ali; Palko, James W.; Stadermann, Michael; Santiago, Juan G.; Stanford microfluidics lab Team; Lawrence Livermore National Lab Team

2017-11-01

Nitrate is an important pollutant in drinking water worldwide, and a number of methods exist for the removal of nitrate from water including ion exchange and reverse osmosis. However, these approaches suffer from a variety of disadvantages including the need for a regenerating brine supply and disposal of used brine for ion exchange and low water recovery ratio for reverse osmosis. We are researching and developing a form of capacitive deionization (CDI) for energy efficient desalination and selective removal of ionic toxins from water. In CDI an electrode is used to electrostatically trap ions in a pair of porous electrodes. Here, we demonstrate the use of high surface area activated carbon electrodes functionalized with ion exchange moieties for adsorption of nitrate from aqueous solution. Unlike a traditional ion exchanger, the functionalized surfaces can be repeatedly regenerated by the application of an electrostatic potential which displaces the bound NO3- while leaving an excess of electronic charge on the electrode. Trimethylammonium has an intrinsic selectivity, we are using this moiety to selectively remove nitrate over chloride. We performed adsorption/desorption cycles under several desorption voltages and ratios of concentrations.

Transport equations for linear surface waves with random underlying flows

NASA Astrophysics Data System (ADS)

Bal, Guillaume; Chou, Tom

1999-11-01

We define the Wigner distribution and use it to develop equations for linear surface capillary-gravity wave propagation in the transport regime. The energy density a(r, k) contained in waves propagating with wavevector k at field point r is given by dota(r,k) + nabla_k[U_⊥(r,z=0) \\cdotk + Ω(k)]\\cdotnabla_ra [13pt] \\: hspace1in - (nabla_r\\cdotU_⊥)a - nabla_r(k\\cdotU_⊥)\\cdotnabla_ka = Σ(δU^2) where U_⊥(r, z=0) is a slowly varying surface current, and Ω(k) = √(k^3+k)tanh kh is the free capillary-gravity dispersion relation. Note that nabla_r\\cdotU_⊥(r,z=0) neq 0, and that the surface currents exchange energy density with the propagating waves. When an additional weak random current √\\varepsilon δU(r/\\varepsilon) varying on the scale of k-1 is included, we find an additional scattering term Σ(δU^2) as a function of correlations in δU. Our results can be applied to the study of surface wave energy transport over a turbulent ocean.

A distributed snow-evolution modeling system (SnowModel)

Treesearch

Glen E. Liston; Kelly Elder

2006-01-01

SnowModel is a spatially distributed snow-evolution modeling system designed for application in landscapes, climates, and conditions where snow occurs. It is an aggregation of four submodels: MicroMet defines meteorological forcing conditions, EnBal calculates surface energy exchanges, SnowPack simulates snow depth and water-equivalent evolution, and SnowTran-3D...

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

NASA Astrophysics Data System (ADS)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-01

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.

PubMed

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-28

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

High-Efficiency Photovoltaic Devices using Trap-Controlled Quantum-Dot Ink prepared via Phase-Transfer Exchange.

PubMed

Aqoma, Havid; Al Mubarok, Muhibullah; Hadmojo, Wisnu Tantyo; Lee, Eun-Hye; Kim, Tae-Wook; Ahn, Tae Kyu; Oh, Seung-Hwan; Jang, Sung-Yeon

2017-05-01

Colloidal-quantum-dot (CQD) photovoltaic devices are promising candidates for low-cost power sources owing to their low-temperature solution processability and bandgap tunability. A power conversion efficiency (PCE) of >10% is achieved for these devices; however, there are several remaining obstacles to their commercialization, including their high energy loss due to surface trap states and the complexity of the multiple-step CQD-layer-deposition process. Herein, high-efficiency photovoltaic devices prepared with CQD-ink using a phase-transfer-exchange (PTE) method are reported. Using CQD-ink, the fabrication of active layers by single-step coating and the suppression of surface trap states are achieved simultaneously. The CQD-ink photovoltaic devices achieve much higher PCEs (10.15% with a certified PCE of 9.61%) than the control devices (7.85%) owing to improved charge drift and diffusion. Notably, the CQD-ink devices show much lower energy loss than other reported high-efficiency CQD devices. This result reveals that the PTE method is an effective strategy for controlling trap states in CQDs. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Carbon Redox-Polymer-Gel Hybrid Supercapacitors

PubMed Central

Vlad, A.; Singh, N.; Melinte, S.; Gohy, J.-F.; Ajayan, P.M.

2016-01-01

Energy storage devices that provide high specific power without compromising on specific energy are highly desirable for many electric-powered applications. Here, we demonstrate that polymer organic radical gel materials support fast bulk-redox charge storage, commensurate to surface double layer ion exchange at carbon electrodes. When integrated with a carbon-based electrical double layer capacitor, nearly ideal electrode properties such as high electrical and ionic conductivity, fast bulk redox and surface charge storage as well as excellent cycling stability are attained. Such hybrid carbon redox-polymer-gel electrodes support unprecedented discharge rate of 1,000C with 50% of the nominal capacity delivered in less than 2 seconds. Devices made with such electrodes hold the potential for battery-scale energy storage while attaining supercapacitor-like power performances. PMID:26917470

Suppressing breakers with polar oil films: Using an epic sea rescue to model wave energy budgets

NASA Astrophysics Data System (ADS)

Cox, Charles S.; Zhang, Xin; Duda, Timothy F.

2017-02-01

Oil has been used to still stormy seas for centuries, but the mechanisms are poorly understood. Here we examine the processes by using quantitative information from a remarkable 1883 sea rescue where oil was used to reduce large breakers during a storm. Modeling of the oil film's extent and waves under the film suggests that large breakers were suppressed by a reduction of wind energy input. Modification of surface roughness by the film is hypothesized to alter the wind profile above the sea and the energy flow. The results are central to understanding air-sea momentum exchange, including its role in such processes as cyclone growth and storm surge, although they address only one aspect of the complex problem of wind interaction with the ocean surface.

Distributed parameterization of complex terrain

NASA Astrophysics Data System (ADS)

Band, Lawrence E.

1991-03-01

This paper addresses the incorporation of high resolution topography, soils and vegetation information into the simulation of land surface processes in atmospheric circulation models (ACM). Recent work has concentrated on detailed representation of one-dimensional exchange processes, implicitly assuming surface homogeneity over the atmospheric grid cell. Two approaches that could be taken to incorporate heterogeneity are the integration of a surface model over distributed, discrete portions of the landscape, or over a distribution function of the model parameters. However, the computational burden and parameter intensive nature of current land surface models in ACM limits the number of independent model runs and parameterizations that are feasible to accomplish for operational purposes. Therefore, simplications in the representation of the vertical exchange processes may be necessary to incorporate the effects of landscape variability and horizontal divergence of energy and water. The strategy is then to trade off the detail and rigor of point exchange calculations for the ability to repeat those calculations over extensive, complex terrain. It is clear the parameterization process for this approach must be automated such that large spatial databases collected from remotely sensed images, digital terrain models and digital maps can be efficiently summarized and transformed into the appropriate parameter sets. Ideally, the landscape should be partitioned into surface units that maximize between unit variance while minimizing within unit variance, although it is recognized that some level of surface heterogeneity will be retained at all scales. Therefore, the geographic data processing necessary to automate the distributed parameterization should be able to estimate or predict parameter distributional information within each surface unit.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kroupa, Daniel M.; Hughes, Barbara K.; Miller, Elisa M.

Electronic impurity doping of bulk semiconductors is an essential component of semiconductor science and technology. Yet there are only a handful of studies demonstrating control of electronic impurities in semiconductor nanocrystals. Here, we studied electronic impurity doping of colloidal PbSe quantum dots (QDs) using a postsynthetic cation exchange reaction in which Pb is exchanged for Ag. We found that varying the concentration of dopants exposed to the as-synthesized PbSe QDs controls the extent of exchange. The electronic impurity doped QDs exhibit the fundamental spectroscopic signatures associated with injecting a free charge carrier into a QD under equilibrium conditions, including amore » bleach of the first exciton transition and the appearance of a quantum-confined, low-energy intraband absorption feature. Photoelectron spectroscopy confirms that Ag acts as a p-type dopant for PbSe QDs and infrared spectroscopy is consistent with k • p calculations of the size-dependent intraband transition energy. We find that to bleach the first exciton transition by an average of 1 carrier per QD requires that approximately 10% of the Pb be replaced by Ag. Here, we hypothesize that the majority of incorporated Ag remains at the QD surface and does not interact with the core electronic states of the QD. Instead, the excess Ag at the surface promotes the incorporation of <1% Ag into the QD core where it causes p-type doping behavior.« less

Synthesis and Spectroscopy of Silver-Doped PbSe Quantum Dots

DOE PAGES

Kroupa, Daniel M.; Hughes, Barbara K.; Miller, Elisa M.; ...

2017-06-25

Electronic impurity doping of bulk semiconductors is an essential component of semiconductor science and technology. Yet there are only a handful of studies demonstrating control of electronic impurities in semiconductor nanocrystals. Here, we studied electronic impurity doping of colloidal PbSe quantum dots (QDs) using a postsynthetic cation exchange reaction in which Pb is exchanged for Ag. We found that varying the concentration of dopants exposed to the as-synthesized PbSe QDs controls the extent of exchange. The electronic impurity doped QDs exhibit the fundamental spectroscopic signatures associated with injecting a free charge carrier into a QD under equilibrium conditions, including amore » bleach of the first exciton transition and the appearance of a quantum-confined, low-energy intraband absorption feature. Photoelectron spectroscopy confirms that Ag acts as a p-type dopant for PbSe QDs and infrared spectroscopy is consistent with k • p calculations of the size-dependent intraband transition energy. We find that to bleach the first exciton transition by an average of 1 carrier per QD requires that approximately 10% of the Pb be replaced by Ag. Here, we hypothesize that the majority of incorporated Ag remains at the QD surface and does not interact with the core electronic states of the QD. Instead, the excess Ag at the surface promotes the incorporation of <1% Ag into the QD core where it causes p-type doping behavior.« less

Experimental studies of alunite: II. Rates of alunite-water alkali and isotope exchange

USGS Publications Warehouse

Stoffregen, R.E.; Rye, R.O.; Wasserman, M.D.

1994-01-01

Rates of alkali exchange between alunite and water have been measured in hydrothermal experiments of 1 hour to 259 days duration at 150 to 400??C. Examination of run products by scanning electron microscope indicates that the reaction takes place by dissolution-reprecipitation. This exchange is modeled with an empirical rate equation which assumes a linear decrease in mineral surface area with percent exchange (f) and a linear dependence of the rate on the square root of the affinity for the alkali exchange reaction. This equation provides a good fit of the experimental data for f = 17% to 90% and yields log rate constants which range from -6.25 moles alkali m-2s-1 at 400??C to - 11.7 moles alkali m-2s-1 at 200??C. The variation in these rates with temperature is given by the equation log k* = -8.17(1000/T(K)) + 5.54 (r2 = 0.987) which yields an activation energy of 37.4 ?? 1.5 kcal/mol. For comparison, data from O'Neil and Taylor (1967) and Merigoux (1968) modeled with a pseudo-second-order rate expression give an activation energy of 36.1 ?? 2.9 kcal/mol for alkali-feldspar water Na-K exchange. In the absence of coupled alkali exchange, oxygen isotope exchange between alunite and water also occurs by dissolution-reprecipitation but rates are one to three orders of magnitude lower than those for alkali exchange. In fine-grained alunites, significant D-H exchange occurs by hydrogen diffusion at temperatures as low as 100??C. Computed hydrogen diffusion coefficients range from -15.7 to -17.3 cm2s-1 and suggest that the activation energy for hydrogen diffusion may be as low as 6 kcal/mol. These experiments indicate that rates of alkali exchange in the relatively coarse-grained alunites typical of hydrothermal ore deposits are insignificant, and support the reliability of K-Ar age data from such samples. However, the fine-grained alunites typical of low temperature settings may be susceptible to limited alkali exchange at surficial conditions which could cause alteration of their radiometric ages. Furthermore, the rapid rate of hydrogen diffusion observed at 100-150??C suggests that fine-grained alunites are susceptible to rapid D-H re-equilibration even at surficial conditions. ?? 1994.

Thermal Assessment of a Latent-Heat Energy Storage Module During Melting and Freezing for Solar Energy Applications

NASA Astrophysics Data System (ADS)

Ramos Archibold, Antonio

Capital investment reduction, exergetic efficiency improvement and material compatibility issues have been identified as the primary techno-economic challenges associated, with the near-term development and deployment of thermal energy storage (TES) in commercial-scale concentrating solar power plants. Three TES techniques have gained attention in the solar energy research community as possible candidates to reduce the cost of solar-generated electricity, namely (1) sensible heat storage, (2) latent heat (tank filled with phase change materials (PCMs) or encapsulated PCMs packed in a vessel) and (3) thermochemical storage. Among these the PCM macro-encapsulation approach seems to be one of the most-promising methods because of its potential to develop more effective energy exchange, reduce the cost associated with the tank and increase the exergetic efficiency. However, the technological barriers to this approach arise from the encapsulation techniques used to create a durable capsule, as well as an assessment of the fundamental thermal energy transport mechanisms during the phase change. A comprehensive study of the energy exchange interactions and induced fluid flow during melting and solidification of a confined storage medium is reported in this investigation from a theoretical perspective. Emphasis has been placed on the thermal characterization of a single constituent storage module rather than an entire storage system, in order to, precisely capture the energy exchange contributions of all the fundamental heat transfer mechanisms during the phase change processes. Two-dimensional, axisymmetric, transient equations for mass, momentum and energy conservation have been solved numerically by the finite volume scheme. Initially, the interaction between conduction and natural convection energy transport modes, in the absence of thermal radiation, is investigated for solar power applications at temperatures (300--400°C). Later, participating thermal radiation within the storage medium has been included in order to extend the conventional natural convection-dominated model and to analyze its influence on the melting and freezing dynamics at elevated temperatures (800-850°C). A parametric analysis has been performed in order to ascertain the effects of the controlling parameters on the melting/freezing rates and the total and radiative heat transfer rates at the inner surface of the shell. The results show that the presence of thermal radiation enhances the melting and solidification processes. Finally, a simplified model of the packed bed heat exchanger with multiple spherical capsules filled with the storage medium and positioned in a vertical array inside a cylindrical container is analyzed and numerically solved. The influence of the inlet mass flow rate, inner shell surface emissivity and PCM attenuation coefficient on the melting dynamics of the PCM has been analyzed and quantified.

Spectroscopic study of carbaryl sorption on smectite from aqueous suspension.

PubMed

de Oliveira, Maurilio Fernandes; Johnston, Cliff T; Premachandra, G S; Teppen, Brian J; Li, Hui; Laird, David A; Zhu, Dongqiang; Boyd, Stephen A

2005-12-01

Sorption of carbaryl (1-naphthyl-N-methyl-carbamate) from aqueous suspension to smectite was studied using Fourier transform infrared (FTIR), high-performance liquid chromatography (HPLC) (for batch sorption), and quantum chemical methods. The amount of carbaryl sorbed was strongly dependent on the surface-charge density of the smectite with more sorption occurring on the two "low" surface-charge density smectites (SHCa-1 and SWy-2) compared to that of the high surface-charge SAz-1 smectite. In addition, the amount of carbaryl sorbed was strongly dependent on the nature of the exchangeable cation and followed the order of Ba approximately Cs approximately Ca > Mg approximately K > Na approximately Li for SWy-2. A similartrend was found for hectorite (SHCa-1) of Cs > Ba > Ca > K approximately Mg > Na approximately Li. Using the shift of the carbonyl stretching band as an indicator of the strength of interaction between carbaryl and the exchangeable cation, the observed order was Mg > Ca > Ba approximately K > Na > Cs. The position of the carbonyl stretching band shifted to lower wavenumbers with increasing ionic potential of the exchangeable cation. Density functional theory predicted a cation-induced lengthening of the C=O bond, resulting from the carbonyl group interacting directly with the exchangeable cation in support of the spectroscopic observations. Further evidence was provided by a concomitant shift in the opposite direction by several vibrational bands in the 1355-1375 cm(-1) region assigned to stretching bands of the carbamate N-Ccarbonyl and Oether-Ccarbonyl bonds. These data indicate that carbaryl sorption is due, in part, to site-specific interactions between the carbamate functional group and exchangeable cations, as evidenced by the FTIR data. However, these data suggest that hydrophobic interactions also contribute to the overall amount of carbaryl sorbed. For example, the FTIR data indicated thatthe weakest interaction occurred when Cs+ was the exchangeable cation. In contrast, the highest amount of carbaryl sorption was observed on Cs-exchanged smectite. Of all the cations studied, Cs has the lowest enthalpy of hydration. It is suggested that this low hydration energy provides the carbaryl with greater access to the hydrophobic regions of the siloxane surface.

Evaluation of surface energy and carbon fluxes within a large wind farm during the CWEX-10/11 Crop Wind-energy EXperiments

NASA Astrophysics Data System (ADS)

Rajewski, D. A.; Takle, E. S.; Prueger, J. H.; Oncley, S.; Horst, T. W.; Pfeiffer, R.; Hatfield, J.; Spoth, K. K.; Doorenbos, R.

2012-12-01

The Crop Wind-energy EXperiment conducted in summer 2010 (very moist conditions) and summer 2011 (abnormally dry) included measurements of wind speed, temperature, relative humidity, turbulence kinetic energy, H2O, and CO2 at stations north and south of a line of turbines at the southwest edge of a large-scale 200-turbine wind farm (prevailing wind from the south). In contrast to previous studies that have reported turbine influences on surface wind speed and temperature, this report focuses on scalar fluxes of heat, H2O, and CO2. From previous measurements in agricultural fields we recognize the importance of non-turbine factors in analysis of the flux differences: variability of soil characteristics, moisture content, crop cultivar, management practices, planting dates, etc., which can create differences in what looks like a uniform field of maize (corn). We conceptualize the influences of turbines at canopy height at a given location in the field to arise from (1) wakes of reduced wind speed and turbulence conditions different from ambient that intersect the surface, (2) wakes that are passing overhead and interrupt the ambient turbulence that scales with height, or (3) changes in static pressure upwind and downwind of lines of turbines that create small-scale pressure gradients, localized flows, and changes to the vertical exchange of scalar variables. The turbine SCADA wind speed and wind direction provided by the wind farm operator facilitated our comparison of surface fluxes upwind and downwind as wakes moved laterally throughout the day and night. We report multiple levels of evidence that wind turbines increase vertical exchange of carbon dioxide and water vapor over the canopy. Latent heat and carbon fluxes are responsive to slight changes in the turbine wake position, and the flux differences are maximized when the periphery of the wake edge is above the station. The flux stations north of the turbine line report a larger net ecosystem exchange accumulation over both the 2010 and 2011 measurement periods than for the reference towers south of the turbine line. Future experiments however, must address if and to what extent this enhanced CO2 flux is assimilated to the crop and whether or not the bio-physiological response to this effect among many other turbine-related factors (e.g. higher nighttime temperature and higher daytime transpiration) modifies overall crop yield.

Capabilities and Testing of the Fission Surface Power Primary Test Circuit (FSP-PTC)

NASA Technical Reports Server (NTRS)

Garber, Anne E.

2007-01-01

An actively pumped alkali metal flow circuit, designed and fabricated at the NASA Marshall Space Flight Center, is currently undergoing testing in the Early Flight Fission Test Facility (EFF-TF). Sodium potassium (NaK), which was used in the SNAP-10A fission reactor, was selected as the primary coolant. Basic circuit components include: simulated reactor core, NaK to gas heat exchanger, electromagnetic (EM) liquid metal pump, liquid metal flowmeter, load/drain reservoir, expansion reservoir, test section, and instrumentation. Operation of the circuit is based around a 37-pin partial-array core (pin and flow path dimensions are the same as those in a full core), designed to operate at 33 kWt. NaK flow rates of greater than 1 kg/sec may be achieved, depending upon the power applied to the EM pump. The heat exchanger provides for the removal of thermal energy from the circuit, simulating the presence of an energy conversion system. The presence of the test section increases the versatility of the circuit. A second liquid metal pump, an energy conversion system, and highly instrumented thermal simulators are all being considered for inclusion within the test section. This paper summarizes the capabilities and ongoing testing of the Fission Surface Power Primary Test Circuit (FSP-PTC).

Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, Miguel A., E-mail: mcaroba@gmail.com; Department of Applied Physics, COMP Centre of Excellence in Computational Nanoscience, Aalto University, Espoo; Määttä, Jukka

2015-01-21

In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Ourmore » explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.« less

Exchange and Inelastic OH(+) + H Collisions on the Doublet and Quartet Electronic States.

PubMed

Bulut, Niyazi; Lique, François; Roncero, Octavio

2015-12-17

The exchange and inelastic state-to-state cross sections for the OH(+) + H collisions are computed from wave packet calculations using the doublet and quartet ground electronic potential energy surface (PES) correlating to the open shell reactants, for collision energies in the range of 1 meV to 0.7 eV. The doublet PES presents a deep insertion well, of ≈6 eV, but the exchange reaction has a rather low probability, showing that the mechanism is not statistical. This well is also responsible of a rather high rotational energy transfer, which makes the rigid-rotor approach overestimate the cross section for low Δj transitions and for high collisonal energies. The quartet PES, with a much shallower well, also presents a low exchange reaction cross section, but the inelastic state-to-state cross sections are very well reproduced by rigid-rotor calculations. When the electronic partition is used to obtain the total state-to-state cross section, the contribution of the doublet state becomes small, and the resulting total cross sections become close to those obtained for the quartet state. Thus, the total (quartet and doublet) cross sections for this open shell system can be reproduced rather satisfactorily by those obtained with the rigid-rotor approximation on the quartet state. Finally, we compare the new OH(+)-H cross sections with OH(+)-He ones recently computed. We found significant differences, especially for transitions with large Δj showing that specific OH(+)-H calculations had to be performed to accurately analyze the OH(+) emission from interstellar molecular clouds.

Determination of a Critical Sea Ice Thickness Threshold for the Central Arctic Ocean

NASA Astrophysics Data System (ADS)

Ford, V.; Frauenfeld, O. W.; Nowotarski, C. J.

2017-12-01

While sea ice extent is readily measurable from satellite observations and can be used to assess the overall survivability of the Arctic sea ice pack, determining the spatial variability of sea ice thickness remains a challenge. Turbulent and conductive heat fluxes are extremely sensitive to ice thickness but are dominated by the sensible heat flux, with energy exchange expected to increase with thinner ice cover. Fluxes over open water are strongest and have the greatest influence on the atmosphere, while fluxes over thick sea ice are minimal as heat conduction from the ocean through thick ice cannot reach the atmosphere. We know that turbulent energy fluxes are strongest over open ocean, but is there a "critical thickness of ice" where fluxes are considered non-negligible? Through polar-optimized Weather Research and Forecasting model simulations, this study assesses how the wintertime Arctic surface boundary layer, via sensible heat flux exchange and surface air temperature, responds to sea ice thinning. The region immediately north of Franz Josef Land is characterized by a thickness gradient where sea ice transitions from the thickest multi-year ice to the very thin marginal ice seas. This provides an ideal location to simulate how the diminishing Arctic sea ice interacts with a warming atmosphere. Scenarios include both fixed sea surface temperature domains for idealized thickness variability, and fixed ice fields to detect changes in the ocean-ice-atmosphere energy exchange. Results indicate that a critical thickness threshold exists below 1 meter. The threshold is between 0.4-1 meters thinner than the critical thickness for melt season survival - the difference between first year and multi-year ice. Turbulent heat fluxes and surface air temperature increase as sea ice thickness transitions from perennial ice to seasonal ice. While models predict a sea ice free Arctic at the end of the warm season in future decades, sea ice will continue to transform seasonally during Polar winter. However, despite seasonal sea ice change, if and where its thickness remains below this critical threshold, the Arctic Ocean will continue interacting with the overlying atmosphere and contributing to Arctic amplification during the cold season.

The effect of surface and interface on Neel transition temperature of low-dimensional antiferromagnetic materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Wen; Zhou, Zhaofeng, E-mail: zfzhou@xtu.edu.cn; Zhong, Yuan

2015-11-15

Incorporating the bond order-length-strength (BOLS) notion with the Ising premise, we have modeled the size dependence of the Neel transition temperature (T{sub N}) of antiferromagnetic nanomaterials. Reproduction of the size trends reveals that surface atomic undercoordination induces bond contraction, and interfacial hetero-coordination induces bond nature alteration. Both surface and interface of nanomaterials modulate the T{sub N} by adjusting the atomic cohesive energy. The T{sub N} is related to the atomic cohesive/exchange energy that is lowered by the coordination number (CN) imperfection of the undercoordinated atoms near the surface and altered by the changed bond nature of epitaxial interface. A numericalmore » match between predictions and measurements reveals that the T{sub N} of antiferromagnetic nanomaterials declines with reduced size and increases with both the strengthening of heterogeneous bond and the increase of the bond number.« less

On thermophysical effects on the surface of functional nanostructured materials obtained with the application of femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Babenko, D. D.; Dmitriev, A. S.; Makarov, P. G.; Mikhailova, I. A.

2017-11-01

In recent years, a great scientific and practical interest is caused by functional energy surfaces, modified for certain technological problems. The urgency of the work is to develop promising technologies for thermal and nuclear power engineering, methods for converting solar energy, cooling low-current and high-current electronics devices, energy storage and transport systems on the basis of studying and developing new ways of creating and modifying the functional surfaces of heat exchange and other devices. Modified functional surfaces must have a number of new mechanical and thermophysical properties, including mechanical strength, a new surface morphology for controlling the processes of wetting and spreading working fluids on them, and have high efficiency from the viewpoint of thermohydrodynamic processes of flow and heat and mass transfer of working fluids to them. Among the various ways of modifying surfaces, recently, the method of surface exposure to femtosecond laser pulses (FLI) has become widespread. The technology of femtosecond laser surface treatment (FLPO) of solid materials has shown high efficiency, reliability, high productivity and a huge variety of modification methods. The paper presents new results on the study of thermophysical phenomena - the wetting and spreading of drops of various liquids, the study of the hysteresis of the contact angle, the study of evaporation and boiling processes on functional energy surfaces modified by femtosecond laser pulses. It is shown that in the majority of cases the presence of regular or stochastic nanostructures on the surface leads to a very strong change in the basic properties of the surface, which makes it possible to use such a technology to quickly and efficiently modify and obtain functional energy surfaces for certain predetermined purposes.

What can be Learned from X-Ray Spectroscopy Concerning Hot Gas in the Local Bubble and Charge Exchange Processes

NASA Technical Reports Server (NTRS)

Snowden, Steven L.

2007-01-01

Solar wind charge exchange produces diffuse X-ray emission with a variable surface brightness comparable to that of the cosmic background. While the temporal variation of the charge exchange emission allows some separation of the components, there remains a great deal of uncertainty as to the zero level of both. Because the production mechanisms of the two components are considerably different, their spectra would provide critical diagnostics to the understanding of both. However, current X-ray observatories are very limited in both spectral resolution and sensitivity in the critical soft X-ray (less than 1.0 keV) energy range. Non-dispersive high-resolution spectrometers, such as the calorimeter proposed for the Spectrum Roentgen Gamma mission, will be extremely useful in distinguishing the cascade emission of charge exchange from the spectra of thermal bremsstrahlung cosmic plasmas.

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

PubMed

Tao, Jianmin; Mo, Yuxiang

2016-08-12

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

Modeling surface energy fluxes from a patchwork of fields with different soils and crops

NASA Astrophysics Data System (ADS)

Klein, Christian; Thieme, Christoph; Heinlein, Florian; Priesack, Eckart

2017-04-01

Agroecosystems are a dominant terrestrial land-use on planet earth and cover about 36% of the ice-free surface (12% pasture, 26% agriculture) [Foley2011]. Within this land use type, management practices vary strongly due to climate, cultural preferences, degree of industrialization, soil properties, crop rotations, field sizes, degree of land use sustainability, water availability, sowing and harvest dates, tillage, etc. These management practices influence abiotic environmental factors like water flow and heat transport within the ecosystem leading to changes of land surface fluxes. The relevance of vegetation (e.g. crops), ground cover, and soil properties to the moisture and energy exchanges between the land surface and the atmosphere is well known [McPherson 2007], but the impact of vegetation growth dynamics on energy fluxes is only partly understood [Gayler et al. 2014]. Thus, the structure of turbulence and the albedo evolve during the cropping period and large variations of heat can be measured on the field scale [Aubinet2012]. One issue of local distributed mixture of different land use is the measurement process which makes it challenging to evaluate simulations. Unfortunately, for meteorological flux-measurements like the Flux-Gradient or the Eddy Covariance (EC) method, comparability with simulations only exists in the ideal case, where fields have to be completely uniform in land use and flat within the reach of the footprint. Then a model with one specific land use would have the same underlying source area as the measurement. An elegant method to avoid the shortcoming of grid cell resolution is the so called mixed approach, which was recently implemented into the ecosystem model framework Expert-N [Biernath et al. 2013]. The aim of this study was to analyze the impact of the characteristics of five managed field plots, planted with winter wheat, potato and maize on the near surface soil moistures and on the near surface energy flux exchanges of the soil-plant-atmosphere interface. The simulated energy fluxes were compared with eddy flux tower measurements between the respective fields at the research farm Scheyern, North-West of Munich, Germany. These simulations were done by coupling the ecosystem model Expert-N to an analytical footprint model [Mauder & Foken 2011] . The coupled model system has the ability to calculate the mixing ratio of the surface energy fluxes at the flux tower position. The approach accounts for the temporarily and spatially changing contributions of the patchwork of environmental land surface conditions (land use, management, soil properties) which influence the energy flux tower measurements due to the footprint dynamics. The statistical evaluation between simulation and measurements showed that the mixed approach improved the comparability in most cases. Furthermore, the management impact on single patches can be clearly detected, both in the measurements and the simulation. We conclude that reasonable simulations of energy and matter fluxes can be obtained if the heterogeneity of the land surfaces is taken into account.

Thermodynamically accessible titanium clusters TiN, N = 2-32.

PubMed

Lazauskas, Tomas; Sokol, Alexey A; Buckeridge, John; Catlow, C Richard A; Escher, Susanne G E T; Farrow, Matthew R; Mora-Fonz, David; Blum, Volker W; Phaahla, Tshegofatso M; Chauke, Hasani R; Ngoepe, Phuti E; Woodley, Scott M

2018-05-10

We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange-correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank-Kasper polyhedra. We identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.

Solar thermophotovoltaic system using nanostructures.

PubMed

Ungaro, Craig; Gray, Stephen K; Gupta, Mool C

2015-09-21

This paper presents results on a highly efficient experimental solar thermophotovoltaic (STPV) system using simulated solar energy. An overall power conversion efficiency of 6.2% was recorded under solar simulation. This was matched with a thermodynamic model, and the losses within the system, as well as a path forward to mitigate these losses, have been investigated. The system consists of a planar, tungsten absorbing/emitting structure with an anti-reflection layer coated laser-microtextured absorbing surface and single-layer dielectric coated emitting surface. A GaSb PV cell was used to capture the emitted radiation and convert it into electrical energy. This simple structure is both easy to fabricate and temperature stable, and contains no moving parts or heat exchange fluids.

Dynamics of radiocesium exchange and interstratification in anhydrous clay interlayers: Bridging the atom and single crystal scales

NASA Astrophysics Data System (ADS)

Lammers, L. N.; Pestana, L. R.; Schaettle, K. B.; Head-Gordon, T.

2016-12-01

High structural charge clay minerals govern the transport and retention of radiocesium in soils and clay-rich geologic repositories. Cation exchange capacities in these phases are typically assumed to be limited to fast-exchanging basal and high-affinity edge sites, while ions in anhydrous interlayers, usually K+, are considered non-exchangeable. However, recent high resolution imaging and spectroscopic studies have demonstrated that Cs ions can in fact exchange with interlayer K without the formation of a hydrated intermediate.1,2 These exchange reactions result in sharp exchange fronts wherein K+ ions are completely replaced by Cs+ at the exchange interface, and the rate of exchange varies from layer to layer, resulting in the formation of interstratified structures (i.e., randomly alternating layers of exchanged and pristine interlayers). Currently, this process cannot be explained by any known exchange mechanism, and consequently, no kinetic expressions are available to account for this phenomenon in models of subsurface radiocesium fate and transport. We present a mesoscale model for direct exchange in anhydrous clay interlayers that is based on the kinetics of single ion migration events. Single atom migration kinetics derived from density functional theory (DFT) calculations are used as inputs to kinetic Monte Carlo (kMC) simulations, which capture the collective dynamics of the exchange process over length- and timescales relevant for implementation in reactive transport models. Potential energy surfaces derived from DFT demonstrate that exchange of Cs+ for K+ in anhydrous interlayers lowers the energy barrier to K ion migration by 145 kJ/mol, leading to a positive feedback mechanism that generates atomically sharp exchange fronts. Our work demonstrates the application of "coarse-graining" techniques to develop models for processes with characteristic length- and timescales not accessible by direct atomistic simulation. 1 Okumura T. et al. (2014) Direct observation of cesium at the interlayer region in phlogopite mica. Microscopy 63(1), 65-72. 2 Fuller A. J. et al. (2015) Caesium incorporation and retention in illite interlayers. Appl. Clay Sci. 108, 128-134.

Investigating the Lewis acidity of aluminium fluoride surfaces

NASA Astrophysics Data System (ADS)

Bailey, C. L.; Mukhopadhyay, S.; Wander, A.; Harrison, N. M.

2008-03-01

The current study employs state of the art hybrid-exchange density functional theory (DFT) to investigate the Lewis acidic sites on the β-AlF3 (100) surface. It is shown that the strong Lewis base, NH3, binds to the surface with a binding energy of up to 1.9 eV. This demonstrates that the material is strongly Lewis acidic. We also consider the binding of the weak Lewis base CO to the surface. We calculate the shift in its stretch frequency compared to the gas phase molecule. Shifts are compared to experimental data and are shown to be typical of strong Lewis acidity.

Calculation of Protein Heat Capacity from Replica-Exchange Molecular Dynamics Simulations with Different Implicit Solvent Models

DTIC Science & Technology

2008-10-30

rigorous Poisson-based methods generally apply a Lee-Richards mo- lecular surface.9 This surface is considered the de facto description for continuum...definition and calculation of the Born radii. To evaluate the Born radii, two approximations are invoked. The first is the Coulomb field approximation (CFA...energy term, and depending on the particular GB formulation, higher-order non- Coulomb correction terms may be added to the Born radii to account for the

Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shaohong L.; Truhlar, Donald G., E-mail: truhlar@umn.edu

2014-09-14

Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potentialmore » energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.« less

Pulse propagation, dispersion, and energy in magnetic materials.

PubMed

Scalora, Michael; D'Aguanno, Giuseppe; Mattiucci, Nadia; Akozbek, Neset; Bloemer, Mark J; Centini, Marco; Sibilia, Concita; Bertolotti, Mario

2005-12-01

We discuss pulse propagation effects in generic, electrically and magnetically dispersive media that may display large material discontinuities, such as a surface boundary. Using the known basic constitutive relations between the fields, and an explicit Taylor expansion to describe the dielectric susceptibility and magnetic permeability, we derive expressions for energy density and energy dissipation rates, and equations of motion for the coupled electric and magnetic fields. We then solve the equations of motion in the presence of a single interface, and find that in addition to the now-established negative refraction process an energy exchange occurs between the electric and magnetic fields as the pulse traverses the boundary.

Coupled land surface/hydrologic/atmospheric models

NASA Technical Reports Server (NTRS)

Pielke, Roger; Steyaert, Lou; Arritt, Ray; Lahtakia, Mercedes; Smith, Chris; Ziegler, Conrad; Soong, Su Tzai; Avissar, Roni; Wetzel, Peter; Sellers, Piers

1993-01-01

The topics covered include the following: prototype land cover characteristics data base for the conterminous United States; surface evapotranspiration effects on cumulus convection and implications for mesoscale models; the use of complex treatment of surface hydrology and thermodynamics within a mesoscale model and some related issues; initialization of soil-water content for regional-scale atmospheric prediction models; impact of surface properties on dryline and MCS evolution; a numerical simulation of heavy precipitation over the complex topography of California; representing mesoscale fluxes induced by landscape discontinuities in global climate models; emphasizing the role of subgrid-scale heterogeneity in surface-air interaction; and problems with modeling and measuring biosphere-atmosphere exchanges of energy, water, and carbon on large scales.

Secondary treatment of films of colloidal quantum dots for optoelectronics and devices produced thereby

DOEpatents

Semonin, Octavi Escala; Luther, Joseph M; Beard, Matthew C; Chen, Hsiang-Yu

2014-04-01

A method of forming an optoelectronic device. The method includes providing a deposition surface and contacting the deposition surface with a ligand exchange chemical and contacting the deposition surface with a quantum dot (QD) colloid. This initial process is repeated over one or more cycles to form an initial QD film on the deposition surface. The method further includes subsequently contacting the QD film with a secondary treatment chemical and optionally contacting the surface with additional QDs to form an enhanced QD layer exhibiting multiple exciton generation (MEG) upon absorption of high energy photons by the QD active layer. Devices having an enhanced QD active layer as described above are also disclosed.

Toward Accurate Adsorption Energetics on Clay Surfaces

PubMed Central

2016-01-01

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions. Herein we present results from quantum Monte Carlo (QMC) for water and methanol adsorption on the prototypical clay kaolinite. To the best of our knowledge, this is the first time QMC has been used to investigate adsorption at a complex, natural surface such as a clay. As well as being valuable in their own right, the QMC benchmarks obtained provide reference data against which the performance of cheaper DFT methods can be tested. Indeed using various DFT exchange-correlation functionals yields a very broad range of adsorption energies, and it is unclear a priori which evaluation is better. QMC reveals that in the systems considered here it is essential to account for van der Waals (vdW) dispersion forces since this alters both the absolute and relative adsorption energies of water and methanol. We show, via FF simulations, that incorrect relative energies can lead to significant changes in the interfacial densities of water and methanol solutions at the kaolinite interface. Despite the clear improvements offered by the vdW-corrected and the vdW-inclusive functionals, absolute adsorption energies are often overestimated, suggesting that the treatment of vdW forces in DFT is not yet a solved problem. PMID:27917256

Role of Interaction between Magnetic Rossby Waves and Tachocline Differential Rotation in Producing Solar Seasons

NASA Astrophysics Data System (ADS)

Dikpati, Mausumi; McIntosh, Scott W.; Bothun, Gregory; Cally, Paul S.; Ghosh, Siddhartha S.; Gilman, Peter A.; Umurhan, Orkan M.

2018-02-01

We present a nonlinear magnetohydrodynamic shallow-water model for the solar tachocline (MHD-SWT) that generates quasi-periodic tachocline nonlinear oscillations (TNOs) that can be identified with the recently discovered solar “seasons.” We discuss the properties of the hydrodynamic and magnetohydrodynamic Rossby waves that interact with the differential rotation and toroidal fields to sustain these oscillations, which occur due to back-and-forth energy exchanges among potential, kinetic, and magnetic energies. We perform model simulations for a few years, for selected example cases, in both hydrodynamic and magnetohydrodynamic regimes and show that the TNOs are robust features of the MHD-SWT model, occurring with periods of 2–20 months. We find that in certain cases multiple unstable shallow-water modes govern the dynamics, and TNO periods vary with time. In hydrodynamically governed TNOs, the energy exchange mechanism is simple, occurring between the Rossby waves and differential rotation. But in MHD cases, energy exchange becomes much more complex, involving energy flow among six energy reservoirs by means of eight different energy conversion processes. For toroidal magnetic bands of 5 and 35 kG peak amplitudes, both placed at 45° latitude and oppositely directed in north and south hemispheres, we show that the energy transfers responsible for TNO, as well as westward phase propagation, are evident in synoptic maps of the flow, magnetic field, and tachocline top-surface deformations. Nonlinear mode–mode interaction is particularly dramatic in the strong-field case. We also find that the TNO period increases with a decrease in rotation rate, implying that the younger Sun had more frequent seasons.

Air-sea interaction with SSM/I and altimeter

NASA Technical Reports Server (NTRS)

1985-01-01

A number of important developments in satellite remote sensing techniques have occurred recently which offer the possibility of studying over vast areas of the ocean the temporally evolving energy exchange between the ocean and the atmosphere. Commencing in spring of 1985, passive and active microwave sensors that can provide valuable data for scientific utilization will start to become operational on Department of Defense (DOD) missions. The passive microwave radiometer can be used to estimate surface wind speed, total air column humidity, and rain rate. The active radar, or altimeter, senses surface gravity wave height and surface wind speed.

Numerical Sensitivity of Trajectories Across Conformational Energy Hypersurfaces from Geometry Optimized Molecular Orbital Calculations: AM1, MNDO, and MINDO/3

DTIC Science & Technology

1988-01-01

relationship studies, it became corn- surfaces are being traversed, the molecule monly believed that compounds with higher h can go along different paths on...1975). AMPAC, and consanguineous programs 15. W. Thiel, Quantum Chem. Prog. Exchange Cata- should be done with the tightest available log, 11, 353

Analyzing energy-water exchange dynamics in the Thar desert

NASA Astrophysics Data System (ADS)

Raja, P.; Singh, Nilendu; Srinivas, C. V.; Singhal, Mohit; Chauhan, Pankaj; Singh, Maharaj; Sinha, N. K.

2017-07-01

Regions of strong land-atmosphere coupling will be more susceptible to the hydrological impacts in the intensifying hydrological cycle. In this study, micrometeorological experiments were performed to examine the land-atmosphere coupling strength over a heat low region (Thar desert, NW India), known to influence the Indian summer monsoon (ISM). Within the vortex of Thar desert heat low, energy-water exchange and coupling behavior were studied for 4 consecutive years (2011-2014) based on sub-hourly measurements of radiative-convective flux, state parameters and sub-surface thermal profiles using lead-lag analysis between various E-W balance components. Results indicated a strong (0.11-0.35) but variable monsoon season (July-September) land-atmosphere coupling events. Coupling strength declined with time, becomes negative beyond 10-day lag. Evapotranspiration (LE) influences rainfall at the monthly time-scale (20-40 days). Highly correlated monthly rainfall and LE anomalies (r = 0.55, P < 0.001) suggested a large precipitation memory linked to the local land surface state. Sensible heating (SH) during March and April are more strongly (r = 0.6-0.7) correlated to ISM rainfall than heating during May or June (r = 0.16-0.36). Analyses show strong and weak couplings among net radiation (Rn)-vapour pressure deficit (VPD), LE-VPD and Rn-LE switching between energy-limited to water-limited conditions. Consistently, +ve and -ve residual energy [(dE) = (Rn - G) - (SH + LE)] were associated with regional wet and dry spells respectively with a lead of 10-40 days. Dew deposition (18.8-37.9 mm) was found an important component in the annual surface water balance. Strong association of variation of LE and rainfall was found during monsoon at local-scale and with regional-scale LE (MERRA 2D) but with a lag which was more prominent at local-scale than at regional-scale. Higher pre-monsoon LE at local-scale as compared to low and monotonous variation in regional-scale LE led to hypothesize that excess energy and water vapour brought through advection caused by pre-monsoon rainfall might have been recycled through rainfall to compensate for early part of monsoon rainfall at local-scale. However, long-term measurements and isotope analysis would be able to strengthen this hypothesis. This study would fill the key gaps in the global flux studies and improve understanding on local E-W exchange pathways, responses and feedbacks.

Design of exchange-correlation functionals through the correlation factor approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pavlíková Přecechtělová, Jana, E-mail: j.precechtelova@gmail.com, E-mail: Matthias.Ernzerhof@UMontreal.ca; Institut für Chemie, Theoretische Chemie / Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin; Bahmann, Hilke

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlationmore » factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.« less

Interannual variability in energy exchange and evapotranspiration over two semi-arid grasslands in Arizona

NASA Astrophysics Data System (ADS)

Meyers, T. P.; Krishnan, P.; Scott, R. L.; Kennedy, L.; Heuer, M.

2011-12-01

Continuous eddy correlation measurements of energy and water vapour above two semi-arid grasslands in southern Arizona, USA during 2004 to 2007 were examined to explain the factors controlling the seasonal and interannual variability in energy exchange and evapotranspiration (E). The study sites, a post-fire site (AG) and an unburned site (KG), received 43% to 87% of the annual precipitation (P) during the North American monsoon season (July-September) with the lowest values in the drought years of 2004 and 2005. Irrespective of the differences in temperature, surface albedo, vegetation cover and soil characteristics both sites responded similarly to changes in environmental conditions. The seasonal and interannual variations in the partitioning of net radiation to turbulent fluxes were mainly controlled by P and associated changes in soil water content (θ) and vegetation growth. Drastic changes in albedo, vegetation growth, energy fluxes occurred following the onset of the monsoon season in July. During dry or cold periods of autumn, winter and spring, sensible heat flux was the major component of energy balance whereas latent heat flux dominated during the warm and wet periods of summer. The July-September values of P, E, Priestly-Taylor coefficient and canopy surface conductance reached their lowest and the Bowen ratio reached its highest values in 2004 at AG and in 2005 at KG. During July-September, monthly E was linearly correlated to the monthly mean θ and the broadband normalized vegetation index (NDVI), whereas during May-June the relationship between NDVI and E were not significant. Annual E varied from 264 to 322 mm at AG and from 196 to 284 mm at KG with the lowest value during the severe drought year at the site. July-September E had positive correlation with total P, NDVI and the number of growing season days during that period. Annual P explained more than 80% of the variance in annual E. The study suggested strong coupling between soil water conditions and vegetation on energy exchange and E.

Measuring Solar Radiation Incident on Earth: Solar Constant-3 (SOLCON-3)

NASA Technical Reports Server (NTRS)

Crommelynck, Dominique; Joukoff, Alexandre; Dewitte, Steven

2002-01-01

Life on Earth is possible because the climate conditions on Earth are relatively mild. One element of the climate on Earth, the temperature, is determined by the heat exchanges between the Earth and its surroundings, outer space. The heat exchanges take place in the form of electromagnetic radiation. The Earth gains energy because it absorbs solar radiation, and it loses energy because it emits thermal infrared radiation to cold space. The heat exchanges are in balance: the heat gained by the Earth through solar radiation equals the heat lost through thermal radiation. When the balance is perturbed, a temperature change and hence a climate change of the Earth will occur. One possible perturbation of the balance is the CO2 greenhouse effect: when the amount of CO2 in the atmosphere increases, this will reduce the loss of thermal infrared radiation to cold space. Earth will gain more heat and hence the temperature will rise. Another perturbation of the balance can occur through variation of the amount of energy emitted by the sun. When the sun emits more energy, this will directly cause a rise of temperature on Earth. For a long time scientists believed that the energy emitted by the sun was constant. The 'solar constant' is defined as the amount of solar energy received per unit surface at a distance of one astronomical unit (the average distance of Earth's orbit) from the sun. Accurate measurements of the variations of the solar constant have been made since 1978. From these we know that the solar constant varies approximately with the 11-year solar cycle observed in other solar phenomena, such as the occurrence of sunspots, dark spots that are sometimes visible on the solar surface. When a sunspot occurs on the sun, since the spot is dark, the radiation (light) emitted by the sun drops instantaneously. Oddly, periods of high solar activity, when a lot of sunspot numbers increase, correspond to periods when the average solar constant is high. This indicates that the background on which the sunspots occur becomes brighter during high solar activity.

Double matrix effect in Low Energy Ion Scattering from La surfaces

NASA Astrophysics Data System (ADS)

Zameshin, Andrey A.; Yakshin, Andrey E.; Sturm, Jacobus M.; Brongerma, Hidde H.; Bijkerk, Fred

2018-05-01

Low Energy Ion Scattering (LEIS) has been performed on several lanthanum-based surfaces. Strong subsurface matrix effects - dependence of surface scattered He+ ion yield on the composition of subsurface layer - have been observed. The ion yield of He+ scattered by La differed by a factor of up to 2.5 for different surfaces, while only the La peak was visible in the spectra. To study these effects and enable surface quantification, He+ ion yields have been measured in a range of incident He+ energies from 1000 to 7500 eV for LaB6, La2O3, oxidized La and pure La surfaces. The investigation showed that as many as two simultaneous matrix effects are present, each one driven by a separate charge exchange mechanism. The first one is a resonant neutralization from the conduction band of La to an excited state of the He+ ion. It depends on the work function of the surface, which is lowered significantly when La interacts with O or B. The second mechanism is quasiresonant charge transfer between bound La levels and He 1s, which creates characteristic oscillations in the energy dependence of ion yields. The exact structure of the oscillations depends on small changes in binding energies of interacting La levels. This is the first time quasiresonant charge transfer is proven to be present in La. It is likely that La 5p orbitals participate in this resonance, which can be the first clear observation of a resonance between p and s orbitals in LEIS. This type of resonance was previously believed to be absent because of strong damping. We also demonstrated that despite the complex matrix effect precise measurements over a wide energy range allow quantification of the atomic composition of La-based surfaces.

A physically based model of global freshwater surface temperature

NASA Astrophysics Data System (ADS)

Beek, Ludovicus P. H.; Eikelboom, Tessa; Vliet, Michelle T. H.; Bierkens, Marc F. P.

2012-09-01

Temperature determines a range of physical properties of water and exerts a strong control on surface water biogeochemistry. Thus, in freshwater ecosystems the thermal regime directly affects the geographical distribution of aquatic species through their growth and metabolism and indirectly through their tolerance to parasites and diseases. Models used to predict surface water temperature range between physically based deterministic models and statistical approaches. Here we present the initial results of a physically based deterministic model of global freshwater surface temperature. The model adds a surface water energy balance to river discharge modeled by the global hydrological model PCR-GLOBWB. In addition to advection of energy from direct precipitation, runoff, and lateral exchange along the drainage network, energy is exchanged between the water body and the atmosphere by shortwave and longwave radiation and sensible and latent heat fluxes. Also included are ice formation and its effect on heat storage and river hydraulics. We use the coupled surface water and energy balance model to simulate global freshwater surface temperature at daily time steps with a spatial resolution of 0.5° on a regular grid for the period 1976-2000. We opt to parameterize the model with globally available data and apply it without calibration in order to preserve its physical basis with the outlook of evaluating the effects of atmospheric warming on freshwater surface temperature. We validate our simulation results with daily temperature data from rivers and lakes (U.S. Geological Survey (USGS), limited to the USA) and compare mean monthly temperatures with those recorded in the Global Environment Monitoring System (GEMS) data set. Results show that the model is able to capture the mean monthly surface temperature for the majority of the GEMS stations, while the interannual variability as derived from the USGS and NOAA data was captured reasonably well. Results are poorest for the Arctic rivers because the timing of ice breakup is predicted too late in the year due to the lack of including a mechanical breakup mechanism. Moreover, surface water temperatures for tropical rivers were overestimated, most likely due to an overestimation of rainfall temperature and incoming shortwave radiation. The spatiotemporal variation of water temperature reveals large temperature differences between water and atmosphere for the higher latitudes, while considerable lateral transport of heat can be observed for rivers crossing hydroclimatic zones, such as the Nile, the Mississippi, and the large rivers flowing to the Arctic. Overall, our model results show promise for future projection of global surface freshwater temperature under global change.

Active heat exchange system development for latent heat thermal energy storage

NASA Technical Reports Server (NTRS)

Alario, J.; Haslett, R.

1980-01-01

Various active heat exchange concepts were identified from among three generic categories: scrapers, agitators/vibrators and slurries. The more practical ones were given a more detailed technical evaluation and an economic comparison with a passive tube-shell design for a reference application. Two concepts selected for hardware development are a direct contact heat exchanger in which molten salt droplets are injected into a cooler counterflowing stream of liquid metal carrier fluid, and a rotating drum scraper in which molten salt is sprayed onto the circumference of a rotating drum, which contains the fluid heat sink in an internal annulus near the surface. A fixed scraper blade removes the solidified salt from the surface which has been nickel plated to decrease adhesion forces. Suitable phase change material (PCM) storage media with melting points in the temperature range of interest (250 C to 400 C) were investigated. The specific salt recommended for laboratory tests was a chloride eutectic (20.5KCl-24/5 NaCl-55.0MgCl 2% by wt.), with a nominal melting point of 385 C.

Near Surface Stoichiometry in UO 2 : A Density Functional Theory Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.

2015-01-01

The mechanisms of oxygen stoichiometry variation in UO 2at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO 2near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO 2have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variationmore » is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO 2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO 2prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

Near surface stoichiometry in UO 2: A density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.

2015-08-01

The mechanisms of oxygen stoichiometry variation in UO 2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO 2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO 2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the nearmore » surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO 2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO 2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

Reflection high energy electron diffraction study of nitrogen plasma interactions with a GaAs (100) surface

NASA Astrophysics Data System (ADS)

Hauenstein, R. J.; Collins, D. A.; Cai, X. P.; O'Steen, M. L.; McGill, T. C.

1995-05-01

Effect of a nitrogen electron-cyclotron-resonance (ECR) microwave plasma on near-surface composition, crystal structure, and morphology of the As-stabilized GaAs (100) surface is investigated with the use of digitally image-processed in situ reflection high energy electron diffraction. Nitridation is performed on molecular beam epitaxially (MBE) grown GaAs surfaces near 600 °C under typical conditions for ECR microwave plasma-assisted MBE growth of GaN films on GaAs. Brief plasma exposures (≊3-5 s) are shown to result in a specular, coherently strained, relatively stable, GaN film approximately one monolayer in thickness, which can be commensurately overgrown with GaAs while longer exposures (up to 1 min) result in incommensurate zincblende epitaxial GaN island structures. Specular and nonspecular film formations are explained in terms of N-for-As surface and subsurface anion exchange reactions, respectively. Commensurate growth of ultrathin buried GaN layers in GaAs is achieved.

Binding energies of benzene on coinage metal surfaces: Equal stability on different metals

NASA Astrophysics Data System (ADS)

Maaß, Friedrich; Jiang, Yingda; Liu, Wei; Tkatchenko, Alexandre; Tegeder, Petra

2018-06-01

Interfaces between organic molecules and inorganic solids adapt a prominent role in fundamental science, catalysis, molecular sensors, and molecular electronics. The molecular adsorption geometry, which is dictated by the strength of lateral and vertical interactions, determines the electronic structure of the molecule/substrate system. In this study, we investigate the binding properties of benzene on the noble metal surfaces Au(111), Ag(111), and Cu(111), respectively, using temperature-programmed desorption and first-principles calculations that account for non-locality of both electronic exchange and correlation effects. In the monolayer regime, we observed for all three systems a decrease of the binding energy with increasing coverage due to repulsive adsorbate/adsorbate interactions. Although the electronic properties of the noble metal surfaces are rather different, the binding strength of benzene on these surfaces is equal within the experimental error (accuracy of 0.05 eV), in excellent agreement with our calculations. This points toward the existence of a universal trend for the binding energy of aromatic molecules resulting from a subtle balance between Pauli repulsion and many-body van der Waals attraction.

Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich; Trügler, Andreas; Batson, Philip E.; Lagos, Maureen J.

2018-04-01

In a recent paper [Lagos et al., Nature (London) 543, 533 (2017), 10.1038/nature21699] we have used electron energy loss spectroscopy with sub-10 meV energy and atomic spatial resolution to map optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes. We found that a local dielectric description works well for the simulation of aloof geometries, similar to related work for surface plasmons and surface plasmon polaritons, while for intersecting geometries such a description fails to reproduce the rich spectral features associated with excitation of bulk acoustic and optical phonons. To account for scatterings with a finite momentum exchange, in this paper we investigate molecular and lattice dynamics simulations of bulk losses in magnesium-oxide nanocubes using a rigid-ion description and investigate the loss spectra for intersecting electron beams. From our analysis we can evaluate the capability of electron energy loss spectroscopy for the investigation of phonon modes at the nanoscale, and we discuss shortcomings of our simplified approach as well as directions for future investigations.

Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system

NASA Astrophysics Data System (ADS)

Kulakhmetov, Marat; Gallis, Michael; Alexeenko, Alina

2016-05-01

Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O2 + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500-20 000 K temperature range. The VRT model captures 80 × 106 state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000-15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.

The Benefits of Past and Current Regional Hydroclimate Projects to the Third Pole Environment (TPE) Water and Energy Exchanges Studies

NASA Astrophysics Data System (ADS)

Benedict, Sam; van Oevelen, Peter

2014-05-01

To improve understanding of the various processes at work on spatial and temporal scales from regional to global the Regional Hydroclimate Projects (RHP's) are established as part of the Global Energy and Water Exchanges (GEWEX)Project to link the regional observations and process understanding to the global scale. This is done through exchange of observations, data, modeling, transferability studies etc. In this presentation the series of RHP's that were underway over North and South America, Europe and Asia continuously from the early 1990's up to the present will be examined, the reasons they were established, how they evolved and how they are evolving or are likely to evolve in the future, with an emphasis on where they can and should benefit similar work proposed for the TPE. The results will be presented in the context of the World Climate Research Programme (WCRP) Grand Challenge related to the development of a water strategy that addresses the issue of past and future changes in Water, in general, and the GEWEX science question on global water resource systems, in particular. This material will address issues associated with how changes in land surface and hydrology influence past and future changes in water availability and security, how new observations lead to improvements in water management and how models become better in global and regional climate predictions and projections of precipitation and how these outcomes relate to the TPE Water and Energy Exchanges Studies.

A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang Jingjuan; Zhang Qinggang; Yang Chuanlu

2012-03-07

The analytic potential energy surface (APES) for the exchange reaction of HeH{sup +} (X{sup 1}{Sigma}{sup +}) + He at the lowest singlet state 1{sup 1}A{sup /} has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H{sup +}He (v= 0, 1, 2, j= 0) {yields} HeH{sup +}+ He by means ofmore » quasi-classical trajectory and compare them with the previous result in literature.« less

Thermal Infrared Remote Sensing for Analysis of Landscape Ecological Processes: Current Insights and Trends. Chapter 3

NASA Technical Reports Server (NTRS)

Quattrochi, Dale A.; Luvall, Jeffrey C.

2014-01-01

NASA or NOAA Earth-observing satellites are not the only space-based TIR platforms. The European Space Agency (ESA), the Chinese, and other countries have in orbit or plan to launch TIR remote sensing systems. Satellite remote sensing provides an excellent opportunity to study land-atmosphere energy exchanges at the regional scale. A predominant application of TIR data has been in inferring evaporation, evapotranspiration (ET), and soil moisture. In addition to using TIR data for ET and soil moisture analysis over vegetated surfaces, there is also a need for using these data for assessment of drought conditions. The concept of ecological thermodynamics provides a quantification of surface energy fluxes for landscape characterization in relation to the overall amount of energy input and output from specific land cover types.

Hetero-diffusion of Au epitaxy on stepped Ag(110) surface: Study of the jump rate and diffusion coefficient

NASA Astrophysics Data System (ADS)

Benlattar, M.; El koraychy, E.; Kotri, A.; Mazroui, M.

2017-12-01

We have used molecular dynamics simulations combined with an interatomic potential derived from the embedded atom method, to investigate the hetero-diffusion of Au adatom near a stepped Ag(110) surface with the height of one monoatomic layer. The activation energies for different diffusion processes, which occur on the terrace and near the step edge, are calculated both by molecular statics and molecular dynamics simulations. Static energies are found by the drag method, whereas the dynamic barriers are computed at high temperature from the Arrhenius plots. Our numerical results reveal that the jump process requires very high activation energy compared to the exchange process either on the terrace or near the step edge. In this work, other processes, such as upward and downward diffusion at step edges, have also been discussed.

Ensemble Monte Carlo particle investigation of hot electron induced source-drain burnout characteristics of GaAs field-effect transistors

NASA Astrophysics Data System (ADS)

Moglestue, C.; Buot, F. A.; Anderson, W. T.

1995-08-01

The lattice heating rate has been calculated for GaAs field-effect transistors of different source-drain channel design by means of the ensemble Monte Carlo particle model. Transport of carriers in the substrate and the presence of free surface charges are also included in our simulation. The actual heat generation was obtained by accounting for the energy exchanged with the lattice of the semiconductor during phonon scattering. It was found that the maximum heating rate takes place below the surface near the drain end of the gate. The results correlate well with a previous hydrodynamic energy transport estimate of the electronic energy density, but shifted slightly more towards the drain. These results further emphasize the adverse effects of hot electrons on the Ohmic contacts.

Enhanced capacity and stability for the separation of cesium in electrically switched ion exchange

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tawfic, A.F.; Dickson, S.E.; Kim, Y.

2015-03-15

Electrically switched ion exchange (ESIX) can be used to separate ionic contaminants from industrial wastewater, including that generated by the nuclear industry. The ESIX method involves sequential application of reduction and oxidation potentials to an ion exchange film to induce the respective loading and unloading of cesium. This technology is superior to conventional methods (e.g electrodialysis reversal or reverse osmosis) as it requires very little energy for ionic separation. In previous studies, ESIX films have demonstrated relatively low ion exchange capacities and limited film stabilities over repeated potential applications. In this study, the methodology for the deposition of electro-active filmsmore » (nickel hexacyanoferrate) on nickel electrodes was modified to improve the ion exchange capacity for cesium removal using ESIX. Cyclic voltammetry was used to investigate the ion exchange capacity and stability. Scanning electron microscopy (SEM) was used to characterize the modified film surfaces. Additionally, the films were examined for the separation of cesium ions. This modified film preparation technique enhanced the ion exchange capacity and improves the film stability compared to previous methods for the deposition of ESIX films. (authors)« less

Subsystem functional and the missing ingredient of confinement physics in density functionals.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armiento, Rickard Roberto; Mattsson, Ann Elisabet; Hao, Feng

2010-08-01

The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The 'confinement physics,' an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator (HO) gas model. By performing the potential {yields} density and the density {yields} exchange energy per particle mappings based on two model systems characterizing the physics in the interior (uniform electron-gas model) and surface regions (Airy gas model) of materials for the HO gases,more » we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed.« less

Turbulent Flow past High Temperature Surfaces

NASA Astrophysics Data System (ADS)

Mehmedagic, Igbal; Thangam, Siva; Carlucci, Pasquale; Buckley, Liam; Carlucci, Donald

2014-11-01

Flow over high-temperature surfaces subject to wall heating is analyzed with applications to projectile design. In this study, computations are performed using an anisotropic Reynolds-stress model to study flow past surfaces that are subject to radiative flux. The model utilizes a phenomenological treatment of the energy spectrum and diffusivities of momentum and heat to include the effects of wall heat transfer and radiative exchange. The radiative transport is modeled using Eddington approximation including the weighted effect of nongrayness of the fluid. The time-averaged equations of motion and energy are solved using the modeled form of transport equations for the turbulence kinetic energy and the scalar form of turbulence dissipation with an efficient finite-volume algorithm. The model is applied for available test cases to validate its predictive capabilities for capturing the effects of wall heat transfer. Computational results are compared with experimental data available in the literature. Applications involving the design of projectiles are summarized. Funded in part by U.S. Army, ARDEC.

Confined-Volume Effect on the Thermal Properties of Encapsulated Phase Change Materials for Thermal Energy Storage.

PubMed

De Castro, Paula F; Ahmed, Adham; Shchukin, Dmitry G

2016-03-18

We have encapsulated the heat exchange material, n-docosane, into polyurethane capsules of different sizes. Decreasing the size of the capsules leads to changes of the crystallinity of phase-change material as well as melting/crystallization temperature. The novelty of the paper includes 1) protection of the nanostructured energy-enriched materials against environment during storage and controlled release of the encapsulated energy on demand and 2) study of the structure and surface-to-volume properties of the energy-enriched materials dispersed in capsules of different sizes. The stability of energy nanomaterials, influence of capsule diameter on their energy capacity, homogeneity and operation lifetime are investigated. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Surface Energy Exchanges during Pre-monsoon Thunderstorm Activity over a Tropical Station Kharagpur

NASA Astrophysics Data System (ADS)

Tyagi, Bhishma; Satyanarayana, A. N. V.; Rajvanshi, R. K.; Mandal, M.

2014-07-01

In the present study an attempt has been made to understand the variation of surface energy fluxes such as net radiation, sensible, latent and soil heat during different epochs of thunderstorm activity at Kharagpur. The study also focuses in delineating the difference in the surface energy budget from the days of thunderstorm activity to fair weather days in the pre-monsoon months (April and May) which is locally known as thunderstorm season. For this purpose, experimental data obtained from the Severe Thunderstorms- Observations and Regional Modeling (STORM) programme during pre-monsoon months of 2007, 2009 and 2010 at Kharagpur (22°30'N, 87°20'E), West Bengal, India are used. The present study reveals quick response, in the order of a few days, in the variations of transport of energy fluxes at soil-atmosphere interface to the upper atmosphere vis-à-vis to the occurrence of thunderstorm activity. Rise of surface sensible heat flux to the level of surface latent heat flux a day or two before the occurrence of a thunderstorm has been identified as a precursor signal for the thunderstorm occurrence over Kharagpur. Distinguishable differences are found in the partitioning of the surface energy fluxes to that of net radiation between thunderstorm and non-thunderstorm days. The present study reveals more Bowen's ratio during thunderstorm days to that of nonthunderstorm days. These results are useful in validating mesoscale model simulations of thunderstorm activity.

Simulation study on exchange interaction and unique magnetization near ferromagnetic morphotropic phase boundary.

PubMed

Wei, Songrui; Liao, Xiaoqi; Gao, Yipeng; Yang, Sen; Wang, Dong; Song, Xiaoping

2017-11-08

Extensive efforts have been made in searching enhanced functionalities near the so-called morphotropic phase boundaries (MPBs) in both ferroelectric and ferromagnetic materials. Due to the exchange anti-symmetry of the wave function of fermions, it is widely recognized that the exchange interaction plays a critical role in ferromagnetism. As a quantum effect, the exchange interaction is magnitudes larger than electric interaction, leading to a fundamental difference between ferroelectricity and ferromagnetism. In this paper, we establish an energetic model capturing the interplay among the anisotropy energy, magnetostatic energy and the exchange energy to investigate systematically the effects of the exchange energy on the behavior of the ferromagnetic MPB. For the first time, it is found that the exchange energy can narrow the width of MPB region in the composition temperature phase diagram for ferromagnetic MPB systems. As temperature increases, MPB region becomes wider because of the weakening of the exchange interaction. Our simulation results suggest that the exchange energy play a critical role on the unique behavior of ferromagnetic MPB, which is in contrast different from that of ferroelectric MPB.

Characterizing water-metal interfaces and machine learning potential energy surfaces

NASA Astrophysics Data System (ADS)

Ryczko, Kevin

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Solar thermophotovoltaic system using nanostructures

DOE PAGES

Ungaro, Craig; Gray, Stephen K.; Gupta, Mool C.

2015-08-20

This paper presents results on a highly efficient experimental solar thermophotovoltaic (STPV) system using simulated solar energy. An overall power conversion efficiency of 6.2% was recorded under solar simulation. This was matched with a thermodynamic model, and the losses within the system, as well as a path forward to mitigate these losses, have been investigated. The system consists of a planar, tungsten absorbing/emitting structure with an anti-reflection layer coated laser-microtextured absorbing surface and single-layer dielectric coated emitting surface. A GaSb PV cell was used to capture the emitted radiation and convert it into electrical energy. This simple structure is bothmore » easy to fabricate and temperature stable, and contains no moving parts or heat exchange fluids.« less

Optimization of Heat Exchangers with Dimpled Surfaces to Improve the Performance in Thermoelectric Generators Using a Kriging Model

NASA Astrophysics Data System (ADS)

Li, Shuai; Wang, Yiping; Wang, Tao; Yang, Xue; Deng, Yadong; Su, Chuqi

2017-05-01

Thermoelectric generators (TEGs) have become a topic of interest for vehicle exhaust energy recovery. Electrical power generation is deeply influenced by temperature differences, temperature uniformity and topological structures of TEGs. When the dimpled surfaces are adopted in heat exchangers, the heat transfer rates can be augmented with a minimal pressure drop. However, the temperature distribution shows a large gradient along the flow direction which has adverse effects on the power generation. In the current study, the heat exchanger performance was studied in a computational fluid dynamics (CFD) model. The dimple depth, dimple print diameter, and channel height were chosen as design variables. The objective function was defined as a combination of average temperature, temperature uniformity and pressure loss. The optimal Latin hypercube method was used to determine the experiment points as a method of design of the experiment in order to analyze the sensitivity of the design variables. A Kriging surrogate model was built and verified according to the database resulting from the CFD simulation. A multi-island genetic algorithm was used to optimize the structure in the heat exchanger based on the surrogate model. The results showed that the average temperature of the heat exchanger was most sensitive to the dimple depth. The pressure loss and temperature uniformity were most sensitive to the parameter of channel rear height, h 2. With an optimal design of channel structure, the temperature uniformity can be greatly improved compared with the initial exchanger, and the additional pressure loss also increased.

Acetone and Water on TiO₂(110): H/D Exchange

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henderson, Michael A.

2005-04-12

Isotopic H/D exchange between coadsorbed acetone and water on the TiO?(110) surface was examined using temperature programmed desorption (TPD) as a function of coverage and two surface pretreatments (oxidation and reduction). Coadsorbed acetone and water interact repulsively on reduced TiO?(110) based on results from the companion paper to this study, with water exerting a greater influence in destabilizing acetone and acetone having only a nominal influence on water. Despite the repulsive interaction between these coadsorbates, about 0.02 ML of a 1 ML d6-acetone on the reduced surface exhibits H/D exchange with coadsorbed water, with the exchange occurring exclusively in themore » high temperature region of the d?-acetone TPD spectrum at {approx}340 K. The effect was confirmed with combinations of d?-acetone and D?O. The extent of exchange decreased on the reduced surface with water coverages above {approx}0.3 ML due to the ability of water to displace coadsorbed acetone from first layer sites to the multilayer. In contrast, the extent of exchange increased by a factor of 3 when the surface was pre-oxidized prior to coadsorption. In this case, there was no evidence for the negative influence of high water coverages on the extent of H/D exchange. Comparison of the TPD spectra from the exchange products (either d?- or d?-acetone depending on the coadsorption pairing) suggests that, in addition to the 340 K exchange process seen on the reduced surface, a second exchange process was observed on the oxidized surface at {approx}390 K. In both cases (oxidized and reduced), desorption of the H/D exchange products appeared to be reaction limited and to involve the influence of OH/OD groups (or water formed during recombinative desorption of OH/OD groups) instead of molecularly adsorbed water. The 340 K exchange process is assigned to reaction at step sites and the 390 K exchange process is attributed to the influence of oxygen adatoms deposited during surface oxidation. The H/D exchange mechanism likely involves an enolate or propenol surface intermediate formed transiently during the desorption of oxygen-stabilized acetone molecules.« less

Surface defect chemistry and oxygen exchange kinetics in La2-xCaxNiO4+δ

NASA Astrophysics Data System (ADS)

Tropin, E. S.; Ananyev, M. V.; Farlenkov, A. S.; Khodimchuk, A. V.; Berenov, A. V.; Fetisov, A. V.; Eremin, V. A.; Kolchugin, A. A.

2018-06-01

Surface oxygen exchange kinetics and diffusion in La2-xCaxNiO4+δ (x = 0; 0.1; 0.3) have been studied by the isotope exchange method with gas phase equilibration in the temperature range of 600-800 °C and oxygen pressure range 0.13-2.5 kPa. Despite an enhanced electrical conductivity of La2-xCaxNiO4+δ theirs oxygen surface exchange (k*) and oxygen tracer diffusion (D*) coefficients were significantly lower in comparison with La2NiO4+δ. The rates of the elementary stages of oxygen exchange have been calculated. Upon Ca doping the change of the rate-determining stage was observed. The surface of the oxides was found to be inhomogeneous towards oxygen exchange process according to the recently developed model. The reasons of such inhomogeneity are discussed as well as Ca influence on the surface defect chemistry and oxygen surface exchange and diffusivity.

Countermeasures to Microbiofouling in Simulated Ocean Thermal Energy Conversion Heat Exchangers with Surface and Deep Ocean Waters in Hawaii

PubMed Central

Berger, Leslie Ralph; Berger, Joyce A.

1986-01-01

Countermeasures to biofouling in simulated ocean thermal energy conversion heat exchangers have been studied in single-pass flow systems, using cold deep and warm surface ocean waters off the island of Hawaii. Manual brushing of the loops after free fouling periods removed most of the biofouling material. However, over a 2-year period a tenacious film formed. Daily free passage of sponge rubber balls through the tubing only removed the loose surface biofouling layer and was inadequate as a countermeasure in both titanium and aluminum alloy tubes. Chlorination at 0.05, 0.07, and 0.10 mg liter-1 for 1 h day-1 lowered biofouling rates. Only at 0.10 mg liter-1 was chlorine adequate over a 1-year period to keep film formation and heat transfer resistance from rising above the maximum tolerated values. Lower chlorination regimens led to the buildup of uneven or patchy films which produced increased flow turbulence. The result was lower heat transfer resistance values which did not correlate with the amount of biofouling. Surfaces which were let foul and then treated with intermittent or continuous chlorination at 0.10 mg of chlorine or less per liter were only partially or unevenly cleaned, although heat transfer measurements did not indicate that fact. It took continuous chlorination at 0.25 mg liter-1 to bring the heat transfer resistance to zero and eliminate the fouling layer. Biofouling in deep cold seawater was much slower than in the warm surface waters. Tubing in one stainless-steel loop had a barely detectable fouling layer after 1 year in flow. With aluminum alloys sufficient corrosion and biofouling material accumulated to require that some fouling coutermeasure be used in long-term operation of an ocean thermal energy conversion plant. Images PMID:16347076

Replica-exchange molecular dynamics simulation of basic fibroblast growth factor adsorption on hydroxyapatite.

PubMed

Liao, Chenyi; Zhou, Jian

2014-06-05

The adsorption of basic fibroblast growth factor (bFGF) on the hydroxyapatite (001) surface was investigated by a combination of replica-exchange molecular dynamics (REMD) and conventional molecular dynamics (CMD) methods. In CMD, the protein cannot readily cross the surface water layer, whereas in REMD, the protein can cross the adsorption barrier from the surface water layer and go through weak, medium, then strong adsorption states with three energetically preferred configurations: heparin-binding-up (HP-up), heparin-binding-middle (HP-middle), and heparin-binding-down (HP-down). The HP-middle orientation, with the strongest adsorption energy (-1149 ± 40 kJ·mol(-1)), has the largest adsorption population (52.1-52.6%) and exhibits the largest conformational charge (RMSD of 0.26 ± 0.01 nm) among the three orientations. The HP-down and HP-up orientations, with smaller adsorption energies of -1022 ± 55 and -894 ± 70 kJ·mol(-1), respectively, have smaller adsorption populations of 27.4-27.7% and 19.7-20.5% and present smaller RMSD values of 0.21 ± 0.01 and 0.19 ± 0.01 nm, respectively. The convergent distribution indicates that nearly half of the population (in the HP-middle orientation) will support both FGF/FGFR and DGR-integrin signaling and another half (in the HP-up and HP-down orientations) will support DGR-integrin signaling. The major population (~80%) has the protein dipole directed outward. In the strong adsorption state, there are usually 2 to 3 basic residues that form the anchoring interactions of 210-332 kJ·mol(-1) per residue or that are accompanied by an acidic residue with an adsorption energy of ~207 kJ·mol(-1). Together, the major bound residues form a triangle or a quadrilateral on the surface and stabilize the adsorption geometrically, which indicates topologic matching between the protein and HAP surfaces.

Retention characteristics of a new butylimidazolium-based stationary phase. Part II: anion exchange and partitioning.

PubMed

Van Meter, David S; Sun, Yaqin; Parker, Kevin M; Stalcup, Apryll M

2008-02-01

A surface-confined ionic liquid (SCIL) and a commercial quaternary amine silica-based stationary phase were characterized employing the linear solvation energy relationship (LSER) method in binary methanol/water mobile phases. The retention properties of the stationary phases were evaluated in terms of intermolecular interactions between 28 test solutes and the stationary phases. The comparison reveals a difference in the hydrophobic and hydrogen bond acceptance interaction properties between the two phases. The anion exchange retention mechanism of the SCIL phase was demonstrated using nucleotides. The utility of the SCIL phase in predicting logk (IL/water) values by chromatographic methods is also discussed.

Performance and Mass Modeling Subtleties in Closed-Brayton-Cycle Space Power Systems

NASA Technical Reports Server (NTRS)

Barrett, Michael J.; Johnson, Paul K.

2005-01-01

Contents include the following: 1. Closed-Brayton-cycle (CBC) thermal energy conversion is one available option for future spacecraft and surface systems. 2. Brayton system conceptual designs for milliwatt to megawatt power converters have been developed 3. Numerous features affect overall optimized power conversion system performance: Turbomachinery efficiency. Heat exchanger effectiveness. Working-fluid composition. Cycle temperatures and pressures.

An instrument to measure turbulent eddy fluxes in the atmosphere of Mars

Treesearch

S. Rafkin; D. Banfield; R. Dissly; J. Silver; A. Stanton; E. Wilkinson; W. Massman; J. Ham

2012-01-01

Turbulent eddies in the planetary boundary layer of the terrestrial planet atmospheres are the primary mechanism by which energy, momentum, gasses, and aerosols are exchanged between the surface and the atmosphere [1]. The importance of eddies has long been recognized by the Earth atmospheric science community, and turbulent theory for Earth has a long history with a...

Comparing crop growth and carbon budgets simulated across AmeriFlux agricultural sites using the community land model (CLM)

USDA-ARS?s Scientific Manuscript database

Improving process-based crop models is needed to achieve high fidelity forecasts of regional energy, water, and carbon exchange. However, most state-of-the-art Land Surface Models (LSMs) assessed in the fifth phase of the Coupled Model Inter-comparison project (CMIP5) simulated crops as simple C3 or...

Interplay of Reggeon and photon in p A collisions

DOE PAGES

Basar, Gokce; Kharzeev, Dmitri E.; Yee, Ho-Ung; ...

2017-06-14

Here, we discuss the effects of the electromagnetic interaction in high-energy proton collisions with nuclei of large Z at strong coupling λ = g 2 N c . By using the holographic dual limit of large N c > λ >> 1 , we describe the Reggeon exchange as a twisted surface and show that it gets essentially modified by the electromagnetic interaction.

Gold Nanoparticles-Enhanced Proton Exchange Membrane (PEM) Fuel Cell

NASA Astrophysics Data System (ADS)

Li, Hongfei; Pan, Cheng; Liu, Ping; Zhu, Yimei; Adzic, Radoslav; Rafailovich, Miriam

Proton exchange membrane fuel cells have drawn great attention and been taken as a promising alternated energy source. One of the reasons hamper the wider application of PEM fuel cell is the catalytic poison effect from the impurity of the gas flow. Haruta has predicted that gold nanoparticles that are platelet shaped and have direct contact with the metal oxide substrate to be the perfect catalysts of the CO oxidization, yet the synthesis method is difficult to apply in the Fuel Cell. In our approach, thiol-functionalized gold nanoparticles were synthesized through two-phase method developed by Brust et al. We deposit these Au particles with stepped surface directly onto the Nafion membrane in the PEM fuel cell by Langmuir-Blodgett method, resulting in over 50% enhancement of the efficiency of the fuel cell. DFT calculations were conducted to understand the theory of this kind of enhancement. The results indicated that only when the particles were in direct surface contact with the membrane, where AuNPs attached at the end of the Nafion side chains, it could reduce the energy barrier for the CO oxidation that could happen at T<300K.

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation.

PubMed

Villaume, Sebastien; Ekström, Ulf; Ottosson, Henrik; Norman, Patrick

2010-06-07

The relativistic four-component static exchange approach for calculation of near-edge X-ray absorption spectra has been reviewed. Application of the method is made to the Au(111) interface and the adsorption of methanethiol by a study of the near sulfur L-edge spectrum. The binding energies of the sulfur 2p(1/2) and 2p(3/2) sublevels in methanethiol are determined to be split by 1.2 eV due to spin-orbit coupling, and the binding energy of the 2p(3/2) shell is lowered from 169.2 eV for the isolated system to 167.4 and 166.7-166.8 eV for methanethiol in mono- and di-coordinated adsorption sites, respectively (with reference to vacuum). In the near L-edge X-ray absorption fine structure spectrum only the sigma*(S-C) peak at 166 eV remains intact by surface adsorption, whereas transitions of predominantly Rydberg character are largely quenched in the surface spectra. The sigma*(S-H) peak of methanethiol is replaced by low-lying, isolated, sigma*(S-Au) peak(s), where the number of peaks in the latter category and their splittings are characteristic of the local bonding situation of the sulfur.

Dominance of ENSO-Like Variability in Controlling Tropical Ocean Surface Energy Fluxes in the Satellite Era

NASA Technical Reports Server (NTRS)

Robertson, F. R.; Miller, T. L.; Bosilovich, M. G.

2008-01-01

Ocean surface turbulent and radiative fluxes are critical links in the climate system since they mediate energy exchange between the two fluid systems (ocean and atmosphere) whose combined heat transport determines the basic character of Earth's climate. Moreover, interannual to decadal climate variability depends crucially on the nature of these exchange processes. For example, addressing the question of the degree to which the global hydrologic cycle is changing depends on our ability to observe and model these fluxes accurately. In this work we investigate the interannual to decadal variation of fluxes over the global tropics, especially the tropical oceans. Recent versions of satellite-derived fresh water flux estimates as well as some reanalyses (e.g. products from Remote Sensing Systems, the Woods Hole Oceanographic Institute, and Global Precipitation Climatology Project) suggest that increases in evaporation and precipitation over the past 20 years exceed those expected on the basis of climate model projected responses to greenhouse gas forcing. At the same time, it is well known that E1 Nino / Southern Oscillation behavior in the Pacific exhibits significant variability at scales longer than interannual. We examine here the degree to which surface fluxes attending these interannual to decadal fluctuations are related to ENSO. We examine consistency between these data sets and explore relationships between SST variations, flux changes and modulation of tropical Walker and Hadley circulations.

Study on a Dynamic Vegetation Model for Simulating Land Surface Flux Exchanges at Lien-Hua-Chih Flux Observation Site in Taiwan

NASA Astrophysics Data System (ADS)

Yeh, T. Y.; Li, M. H.; Chen, Y. Y.; Ryder, J.; McGrath, M.; Otto, J.; Naudts, K.; Luyssaert, S.; MacBean, N.; Bastrikov, V.

2016-12-01

Dynamic vegetation model ORCHIDEE (Organizing Carbon and Hydrology In Dynamic EcosystEms) is a state of art land surface component of the IPSL (Institute Pierre Simon Laplace) Earth System Model. It has been used world-wide to investigate variations of water, carbon, and energy exchanges between the land surface and the atmosphere. In this study we assessed the applicability of using ORCHIDEE-CAN, a new feature with 3-D CANopy structure (Naudts et al., 2015; Ryder et al., 2016), to simulate surface fluxes measured at tower-based eddy covariance fluxes at the Lien-Hua-Chih experimental watershed in Taiwan. The atmospheric forcing including radiation, air temperature, wind speed, and the dynamics of vertical canopy structure for driving the model were obtained from the observations site. Suitable combinations of default plant function types were examined to meet in-situ observations of soil moisture and leaf area index from 2009 to 2013. The simulated top layer soil moisture was ranging from 0.1 to 0.4 and total leaf area was ranging from 2.2 to 4.4, respectively. A sensitivity analysis was performed to investigate the sensitive of model parameters and model skills of ORCHIDEE-CAN on capturing seasonal variations of surface fluxes. The most sensitive parameters were suggested and calibrated by an automatic data assimilation tool ORCHDAS (ORCHIDEE Data Assimilation Systems; http://orchidas.lsce.ipsl.fr/). Latent heat, sensible heat, and carbon fluxes simulated by the model were compared with long-term observations at the site. ORCHIDEE-CAN by making use of calibrated surface parameters was used to study variations of land-atmosphere interactions on a variety of temporal scale in associations with changes in both land and atmospheric conditions. Ref: Naudts, K., et al.,: A vertically discretised canopy description for ORCHIDEE (SVN r2290) and the modifications to the energy, water and carbon fluxes, Geoscientific Model Development, 8, 2035-2065, doi:10.5194/gmd-8-2035-2015,2015. Ryder, J., et al. : A multi-layer land surface energy budget model for implicit coupling with global atmospheric simulations, Geoscientific Model Development, 9, 223-245, doi:10.5194/gmd-9-223-2016, 2016.

Influence of nuclear exchange on nonadiabatic electron processes in H(+)+H2 collisions.

PubMed

Errea, L F; Illescas, Clara; Macías, A; Méndez, L; Pons, B; Rabadán, I; Riera, A

2010-12-28

H(+)+H(2) collisions are studied by means of a semiclassical approach that explicitly accounts for nuclear rearrangement channels in nonadiabatic electron processes. A set of classical trajectories is used to describe the nuclear motion, while the electronic degrees of freedom are treated quantum mechanically in terms of a three-state expansion of the collision wavefunction. We describe electron capture and vibrational excitation, which can also involve nuclear exchange and dissociation, in the E = 2-1000 eV impact energy range. We compare dynamical results obtained with two parametrizations of the potential energy surface of H(3)(+) ground electronic state. Total cross sections for E > 10 eV agree with previous results using a vibronic close-coupling expansion, and with experimental data for E < 10 eV. Additionally, some prototypical features of both nuclear and electron dynamics at low E are discussed.

Autonomous Laser-Powered Vehicle

NASA Technical Reports Server (NTRS)

Stone, William C. (Inventor); Hogan, Bartholomew P. (Inventor)

2017-01-01

An autonomous laser-powered vehicle designed to autonomously penetrate through ice caps of substantial (e.g., kilometers) thickness by melting a path ahead of the vehicle as it descends. A high powered laser beam is transmitted to the vehicle via an onboard bare fiber spooler. After the beam enters through the dispersion optics, the beam expands into a cavity. A radiation shield limits backscatter radiation from heating the optics. The expanded beam enters the heat exchanger and is reflected by a dispersion mirror. Forward-facing beveled circular grooves absorb the reflected radiant energy preventing the energy from being reflected back towards the optics. Microchannels along the inner circumference of the beam dump heat exchanger maximize heat transfer. Sufficient amount of fiber is wound on the fiber spooler to permit not only a descent but also to permit a sample return mission by inverting the vehicle and melting its way back to the surface.

Preliminary considerations for extraction of thermal effect from magma

NASA Astrophysics Data System (ADS)

Hickox, C. E.; Dunn, J. C.

Simplified mathematical models are developed to describe the extraction of thermal energy from magma based on the concept of a counter-flow heat exchanger inserted into the magma body. Analytical solutions are used to investigate influence of the basic variables on electric power production. Calculations confirm that the proper heat exchanger flow path is down the annulus with hot fluid returning to the surface through the central core. The core must be insulated from the annulus to achieve acceptable wellhead temperatures, but this insulation thickness can be quite small. The insulation is effective in maintaining the colder annular flow below expected formation temperatures so that a net beat gain from the formation above a magma body is predicted. The analynes show that optimum flow rates exist that maximize electric power production. These optimum flow rates are functions of the heat transfer coefficients that describe magma energy extraction.

Alternative energy sources IV; Proceedings of the Fourth Miami International Conference, Miami Beach, FL, December 14-16, 1981. Volume 1 - Solar Collectors Storage

NASA Astrophysics Data System (ADS)

Veziroglu, T. N.

1982-10-01

Aspects of solar measurements, solar collectors, selective coatings, thermal storage, phase change storage, and heat exchangers are discussed. The analysis and testing of flat-plate solar collectors are addressed. The development and uses of plastic collectors, a solar water heating system, solar energy collecting oil barrels, a glass collector panel, and a two-phase thermosyphon system are considered. Studies of stratification in thermal storage, of packed bed and fluidized bed systems, and of thermal storage in solar towers, in wall passive systems, and in reversible chemical reactions are reported. Phase change storage by direct contact processes and in residential solar space heating and cooling is examined, as are new materials and surface characteristics for solar heat storage. The use of R-11 and Freon-113 in heat exchange is discussed. No individual items are abstracted in this volume

Degradation of oxygen reduction reaction kinetics in porous La0.6Sr0.4Co0.2Fe0.8O3-δ cathodes due to aging-induced changes in surface chemistry

NASA Astrophysics Data System (ADS)

Baqué, Laura C.; Soldati, Analía L.; Teixeira-Neto, Erico; Troiani, Horacio E.; Schreiber, Anja; Serquis, Adriana C.

2017-01-01

The modification of surface composition after long-term operation is one of the most reported degradation mechanisms of (La,Sr)(Co,Fe)O3-δ (LSCFO) cathodes for Solid Oxide Fuel Cells (SOFCs). Nevertheless, its effect on the oxygen reduction reaction kinetics of porous LSCFO cathodes has not been yet reliably established. In this work, La- and Sr-enrichment at the LSCFO surface of porous cathodes has been induced after 50 h aging at 800 °C under air. Such cation redistribution can extend up to ∼400 nm depth under the LSCFO surface as detected by high resolution Scanning Transmission Electron Microscopy-Energy Dispersive Spectroscopy maps acquired inside the cathode pores. The observed surface chemical changes hamper the oxygen surface exchange reaction at the LSCFO/gas interface. Accordingly, a suitable Electrochemical Impedance Spectroscopy analysis revealed that the oxygen ion conductivity remains practically unaltered during the aging treatment while the oxygen surface exchange resistance increases up to 1.8 times. As a result, the cathode impedance response deteriorates within the 10-0.1 Hz frequency range during the aging treatment, resulting in a total cathode area specific resistance increase of 150%. The methodology adopted has demonstrated to be very valuable for studying the degradation of SOFC cathodes produced by the modification of surface composition.

Photosynthetic adaptation strategy of Ulva prolifera floating on the sea surface to environmental changes.

PubMed

Zhao, Xinyu; Tang, Xuexi; Zhang, Huanxin; Qu, Tongfei; Wang, Ying

2016-10-01

For 8 consecutive years, a green tide has originated in the southern Yellow Sea and spread to the Qingdao offshore area. The causative species, Ulva prolifera, always forms a very thick thallus mat that is capable of drifting long distances over long periods. During this process, although the thalli face disturbance by complex environmental factors, they maintain high biomass and proliferation. We hypothesized that some form of photosynthetic adaptation strategy must exist to protect the thalli. Therefore, we studied the different photosynthetic response characteristics of the surface and lower layers of the floating thallus mats, and investigated the physiological and molecular-level adaptation mechanisms. The results showed that: (1) U. prolifera has strong photosynthetic capability that ensures it can gain sufficient energy to increase its biomass and adapt to long-distance migration. (2) Surface layer thalli adapt to the complex environment by dissipating excess energy via photosynthetic quantum control (energy quenching and energy redistribution between PSII/PSI) to avoid irreversible damage to the photosynthetic system. (3) Lower layer thalli increase their contents of Chlorophyll a (Chl a) and Chlorophyll b (Chl b) and decrease their Chl a/Chl b ratio to improve their ability to use light energy. (4) U. prolifera has strong photosynthetic plasticity and can adapt to frequent exchange between the surface and lower layer environments because of wave disturbance. Pigment component changes, energy quenching, and energy redistribution between PSII/PSI contribute to this photosynthetic plasticity. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Theoretical study of oxygen sorption and diffusion in the volume and on the surface of a γ-TiAl alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bakulin, A. V., E-mail: bakulin@ispms.tsc.ru; Kulkova, S. E.; Hu, Q. M.

2015-02-15

The oxygen sorption on the low-index (001), (100), and (110) surfaces of a γ-TiAl alloy is studied by the pseudopotential method with the generalized gradient approximation for the exchange-correlation functional. The most preferred sites for oxygen sorption in the bulk and on the surface of the alloy are determined. The titanium-rich octahedral site is shown to be preferred for oxygen sorption in the bulk material. The effect of the oxygen concentration on the atomic and electronic structures of the stoichiometric TiAl(100) surface is studied. It is shown that, at the first stage of oxidation, oxygen prefers to form bonds withmore » titanium. The energy barriers for oxygen diffusion on the stoichiometric (100) surface and in the bulk of the material are calculated. The energy barriers are shown to depend substantially on the local environments of oxygen and to increase during diffusion from titanium-rich sites. The most possible mechanism of oxygen diffusion from the (100) surface to the bulk of the material is oxygen migration through tetrahedral sites.« less

Mapping Global Ocean Surface Albedo from Satellite Observations: Models, Algorithms, and Datasets

NASA Astrophysics Data System (ADS)

Li, X.; Fan, X.; Yan, H.; Li, A.; Wang, M.; Qu, Y.

2018-04-01

Ocean surface albedo (OSA) is one of the important parameters in surface radiation budget (SRB). It is usually considered as a controlling factor of the heat exchange among the atmosphere and ocean. The temporal and spatial dynamics of OSA determine the energy absorption of upper level ocean water, and have influences on the oceanic currents, atmospheric circulations, and transportation of material and energy of hydrosphere. Therefore, various parameterizations and models have been developed for describing the dynamics of OSA. However, it has been demonstrated that the currently available OSA datasets cannot full fill the requirement of global climate change studies. In this study, we present a literature review on mapping global OSA from satellite observations. The models (parameterizations, the coupled ocean-atmosphere radiative transfer (COART), and the three component ocean water albedo (TCOWA)), algorithms (the estimation method based on reanalysis data, and the direct-estimation algorithm), and datasets (the cloud, albedo and radiation (CLARA) surface albedo product, dataset derived by the TCOWA model, and the global land surface satellite (GLASS) phase-2 surface broadband albedo product) of OSA have been discussed, separately.

Macro-microscopic mass formulae and nuclear mass predictions

NASA Astrophysics Data System (ADS)

Royer, G.; Guilbaud, M.; Onillon, A.

2010-12-01

Different mass formulae derived from the liquid drop model and the pairing and shell energies of the Thomas-Fermi model have been studied and compared. They include or not the diffuseness correction to the Coulomb energy, the charge exchange correction term, the curvature energy, different forms of the Wigner term and powers of the relative neutron excess I=(N-Z)/A. Their coefficients have been determined by a least square fitting procedure to 2027 experimental atomic masses (G. Audi et al. (2003) [1]). The Coulomb diffuseness correction Z/A term or the charge exchange correction Z/A term plays the main role to improve the accuracy of the mass formula. The Wigner term and the curvature energy can also be used separately but their coefficients are very unstable. The different fits lead to a surface energy coefficient of around 17-18 MeV. A large equivalent rms radius ( r=1.22-1.24 fm) or a shorter central radius may be used. An rms deviation of 0.54 MeV can be reached between the experimental and theoretical masses. The remaining differences come probably mainly from the determination of the shell and pairing energies. Mass predictions of selected expressions have been compared to 161 new experimental masses and the correct agreement allows to provide extrapolations to masses of 656 selected exotic nuclei.

Fluid absorption solar energy receiver

NASA Technical Reports Server (NTRS)

Bair, Edward J.

1993-01-01

A conventional solar dynamic system transmits solar energy to the flowing fluid of a thermodynamic cycle through structures which contain the gas and thermal energy storage material. Such a heat transfer mechanism dictates that the structure operate at a higher temperature than the fluid. This investigation reports on a fluid absorption receiver where only a part of the solar energy is transmitted to the structure. The other part is absorbed directly by the fluid. By proportioning these two heat transfer paths the energy to the structure can preheat the fluid, while the energy absorbed directly by the fluid raises the fluid to its final working temperature. The surface temperatures need not exceed the output temperature of the fluid. This makes the output temperature of the gas the maximum temperature in the system. The gas can have local maximum temperatures higher than the output working temperature. However local high temperatures are quickly equilibrated, and since the gas does not emit radiation, local high temperatures do not result in a radiative heat loss. Thermal radiation, thermal conductivity, and heat exchange with the gas all help equilibrate the surface temperature.

Application of precise altimetry to the study of precise leveling of the sea surface, the Earth's gravity field, and the rotation of the Earth

NASA Technical Reports Server (NTRS)

Segawa, J.; Ganeko, Y.; Sasaki, M.; Mori, T.; Ooe, M.; Nakagawa, I.; Ishii, H.; Hagiwara, Y.

1991-01-01

Our program includes five research items: (1) determination of a precision geoid and gravity anomaly field; (2) precise leveling and detection of tidal changes of the sea surface and study of the role of the tide in the global energy exchange; (3) oceanic effect on the Earth's rotation and polar motion; (4) geological and geophysical interpretation of the altimetry gravity field; and (5) evaluation of the effectiveness of local tracking of TOPEX/POSEIDON by use of a laser tracker.

Land cover characterization and land surface parameterization research

USGS Publications Warehouse

Steyaert, Louis T.; Loveland, Thomas R.; Parton, William J.

1997-01-01

The understanding of land surface processes and their parameterization in atmospheric, hydrologic, and ecosystem models has been a dominant research theme over the past decade. For example, many studies have demonstrated the key role of land cover characteristics as controlling factors in determining land surface processes, such as the exchange of water, energy, carbon, and trace gases between the land surface and the lower atmosphere. The requirements for multiresolution land cover characteristics data to support coupled-systems modeling have also been well documented, including the need for data on land cover type, land use, and many seasonally variable land cover characteristics, such as albedo, leaf area index, canopy conductance, surface roughness, and net primary productivity. Recently, the developers of land data have worked more closely with the land surface process modelers in these efforts.

Ortho-para-H2 conversion by hydrogen exchange: comparison of theory and experiment.

PubMed

Lique, François; Honvault, Pascal; Faure, Alexandre

2012-10-21

We report fully-quantum time-independent calculations of cross sections and rate coefficients for the collisional (de)excitation of H(2) by H. Our calculations are based on the H(3) global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. The reactive hydrogen exchange channels are taken into account. We show that the ortho-para and para-ortho conversion of H(2) are significant processes at temperatures above ~300 K and for the last process we provide the first comparison with available experimental rate coefficients between 300 and 444 K. The good agreement between theory and experiment is a new illustration of our detailed understanding of the simplest chemical reaction. The importance of the ortho-para-H(2) conversion by hydrogen exchange in astrophysics is discussed.

Light-dependent microbial metabolisms drive carbon fluxes on glacier surfaces.

PubMed

Franzetti, Andrea; Tagliaferri, Ilario; Gandolfi, Isabella; Bestetti, Giuseppina; Minora, Umberto; Mayer, Christoph; Azzoni, Roberto S; Diolaiuti, Guglielmina; Smiraglia, Claudio; Ambrosini, Roberto

2016-12-01

Biological processes on glacier surfaces affect glacier reflectance, influence surface energy budget and glacier response to climate warming, and determine glacier carbon exchange with the atmosphere. Currently, carbon balance of supraglacial environment is assessed as the balance between the activity of oxygenic phototrophs and the respiration rate of heterotrophic organisms. Here we present a metagenomic analysis of tiny wind-blown supraglacial sediment (cryoconite) from Baltoro (Pakistani Karakoram) and Forni (Italian Alps) glaciers, providing evidence for the occurrence in these environments of different and previously neglected metabolic pathways. Indeed, we observed high abundance of heterotrophic anoxygenic phototrophs, suggesting that light might directly supplement the energy demand of some bacterial strains allowing them to use as carbon source organic molecules, which otherwise would be respired. Furthermore, data suggest that CO 2 could be produced also by microbiologically mediated oxidation of CO, which may be produced by photodegradation of organic matter.

Coupled factors influencing detachment of nano- and micro-sized particles from primary minima.

PubMed

Shen, Chongyang; Lazouskaya, Volha; Jin, Yan; Li, Baoguo; Ma, Zhiqiang; Zheng, Wenjuan; Huang, Yuanfang

2012-06-01

This study examined the detachments of nano- and micro-sized colloids from primary minima in the presence of cation exchange by laboratory column experiments. Colloids were initially deposited in columns packed with glass beads at 0.2 M CaCl(2) in the primary minima of Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction energies. Then, the columns were flushed with NaCl solutions with different ionic strengths (i.e., 0.001, 0.01, 0.1 and 0.2 M). Detachments were observed at all ionic strengths and were particularly significant for the nanoparticle. The detachments increased with increasing electrolyte concentration for the nanoparticle whereas increased from 0.001 M to 0.01 M and decreased with further increasing electrolyte concentration for the micro-sized colloid. The observations were attributed to coupled influence of cation exchange, short-range repulsion, surface roughness, surface charge heterogeneity, and deposition in the secondary minima. The detachments of colloids from primary minima challenge the common belief that colloid interaction in primary minimum is irreversible and resistant to disturbance in solution ionic strength and composition. Although the significance of surface roughness, surface charge heterogeneity, and secondary minima on colloid deposition has been widely recognized, our study implies that they also play important roles in colloid detachment. Whereas colloid detachment is frequently associated with decrease of ionic strength, our results show that increase of ionic strength can also cause detachment due to influence of cation exchange. Copyright © 2012 Elsevier B.V. All rights reserved.

Group IV nanocrystals with ion-exchangeable surface ligands and methods of making the same

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wheeler, Lance M.; Nichols, Asa W.; Chernomordik, Boris D.

Methods are described that include reacting a starting nanocrystal that includes a starting nanocrystal core and a covalently bound surface species to create an ion-exchangeable (IE) nanocrystal that includes a surface charge and a first ion-exchangeable (IE) surface ligand ionically bound to the surface charge, where the starting nanocrystal core includes a group IV element.

Parameter-free determination of the exchange constant in thin films using magnonic patterning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langer, M.; Wagner, K.; Fassbender, J.

2016-03-07

An all-electrical method is presented to determine the exchange constant of magnetic thin films using ferromagnetic resonance. For films of 20 nm thickness and below, the determination of the exchange constant A, a fundamental magnetic quantity, is anything but straightforward. Among others, the most common methods are based on the characterization of perpendicular standing spin-waves. These approaches are however challenging, due to (i) very high energies and (ii) rather small intensities in this thickness regime. In the presented approach, surface patterning is applied to a permalloy (Ni{sub 80}Fe{sub 20}) film and a Co{sub 2}Fe{sub 0.4}Mn{sub 0.6}Si Heusler compound. Acting as amore » magnonic crystal, such structures enable the coupling of backward volume spin-waves to the uniform mode. Subsequent ferromagnetic resonance measurements give access to the spin-wave spectra free of unquantifiable parameters and, thus, to the exchange constant A with high accuracy.« less

Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O{sub 2} + O system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kulakhmetov, Marat, E-mail: mkulakhm@purdue.edu; Alexeenko, Alina, E-mail: alexeenk@purdue.edu; Gallis, Michael, E-mail: magalli@sandia.gov

Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O{sub 2} + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociationmore » exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500–20 000 K temperature range. The VRT model captures 80 × 10{sup 6} state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000–15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.« less

Effect of electrolyte on surface free energy components of feldspar minerals using thin-layer wicking method.

PubMed

Karagüzel, C; Can, M F; Sönmez, E; Celik, M S

2005-05-01

Application of the thin-layer wicking (TLW) technique on powdered minerals is useful for characterizing their surfaces. Albite (Na-feldspar) and orthoclase (K-feldspar) are feldspar minerals which are frequently found in the same matrix. Despite similarities in their physicochemical properties, separation of these minerals from each other by flotation is generally possible in the presence of monovalent salts such as NaCl. Both albite and orthoclase exhibit the same microflotation properties and rather close electrokinetic profiles in the absence of salt. In this study, contact angles of albite and orthoclase determined by the TLW technique yielded close values in the absence and presence of amine collector. While the calculated surface energies and their components determined using contact angle data reveal that the energy terms remain farther apart in the absence of the collector, the differences narrow down at collector concentrations where full flotation recoveries are obtained. However, the effect of addition of NaCl on contact angles and surface free energy components at constant amine concentration indicates that albite is significantly affected by salt addition, whereas orthoclase remains marginally affected. This interesting finding is explained on the basis of ion-exchange properties, the stability of the interface, flotation data, and zeta potential data in the presence of NaCl.

Localized surface plasmon mediated energy transfer in the vicinity of core-shell nanoparticle

NASA Astrophysics Data System (ADS)

Shishodia, Manmohan Singh; Juneja, Soniya

2016-05-01

Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. The theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.

Spin Bose-metal phase in a spin- (1)/(2) model with ring exchange on a two-leg triangular strip

NASA Astrophysics Data System (ADS)

Sheng, D. N.; Motrunich, Olexei I.; Fisher, Matthew P. A.

2009-05-01

Recent experiments on triangular lattice organic Mott insulators have found evidence for a two-dimensional (2D) spin liquid in close proximity to the metal-insulator transition. A Gutzwiller wave function study of the triangular lattice Heisenberg model with a four-spin ring exchange term appropriate in this regime has found that the projected spinon Fermi sea state has a low variational energy. This wave function, together with a slave particle-gauge theory analysis, suggests that this putative spin liquid possesses spin correlations that are singular along surfaces in momentum space, i.e., “Bose surfaces.” Signatures of this state, which we will refer to as a “spin Bose metal” (SBM), are expected to manifest in quasi-one-dimensional (quasi-1D) ladder systems: the discrete transverse momenta cut through the 2D Bose surface leading to a distinct pattern of 1D gapless modes. Here, we search for a quasi-1D descendant of the triangular lattice SBM state by exploring the Heisenberg plus ring model on a two-leg triangular strip (zigzag chain). Using density matrix renormalization group (DMRG) supplemented by variational wave functions and a bosonization analysis, we map out the full phase diagram. In the absence of ring exchange the model is equivalent to the J1-J2 Heisenberg chain, and we find the expected Bethe-chain and dimerized phases. Remarkably, moderate ring exchange reveals a new gapless phase over a large swath of the phase diagram. Spin and dimer correlations possess singular wave vectors at particular “Bose points” (remnants of the 2D Bose surface) and allow us to identify this phase as the hoped for quasi-1D descendant of the triangular lattice SBM state. We use bosonization to derive a low-energy effective theory for the zigzag spin Bose metal and find three gapless modes and one Luttinger parameter controlling all power law correlations. Potential instabilities out of the zigzag SBM give rise to other interesting phases such as a period-3 valence bond solid or a period-4 chirality order, which we discover in the DMRG. Another interesting instability is into a spin Bose-metal phase with partial ferromagnetism (spin polarization of one spinon band), which we also find numerically using the DMRG.

A one-layer satellite surface energy balance for estimating evapotranspiration rates and crop water stress indexes.

PubMed

Barbagallo, Salvatore; Consoli, Simona; Russo, Alfonso

2009-01-01

Daily evapotranspiration fluxes over the semi-arid Catania Plain area (Eastern Sicily, Italy) were evaluated using remotely sensed data from Landsat Thematic Mapper TM5 images. A one-source parameterization of the surface sensible heat flux exchange using satellite surface temperature has been used. The transfer of sensible and latent heat is described by aerodynamic resistance and surface resistance. Required model inputs are brightness, temperature, fractional vegetation cover or leaf area index, albedo, crop height, roughness lengths, net radiation, air temperature, air humidity and wind speed. The aerodynamic resistance (r(ah)) is formulated on the basis of the Monin-Obukhov surface layer similarity theory and the surface resistance (r(s)) is evaluated from the energy balance equation. The instantaneous surface flux values were converted into evaporative fraction (EF) over the heterogeneous land surface to derive daily evapotranspiration values. Remote sensing-based assessments of crop water stress (CWSI) were also made in order to identify local irrigation requirements. Evapotranspiration data and crop coefficient values obtained from the approach were compared with: (i) data from the semi-empirical approach "K(c) reflectance-based", which integrates satellite data in the visible and NIR regions of the electromagnetic spectrum with ground-based measurements and (ii) surface energy flux measurements collected from a micrometeorological tower located in the experiment area. The expected variability associated with ET flux measurements suggests that the approach-derived surface fluxes were in acceptable agreement with the observations.

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.

PubMed

Chen, Ying; Bylaska, Eric J; Weare, John H

2017-03-31

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [α-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Several exchange correlation functionals were employed (PBE96, PBE96 + Grimme, and PBE0) in the simulations of a (3 × 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a = 30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick). The lowest energy goethite (100) surface termination model was determined to have an exposed surface Fe 3+ that was loosely capped by a water molecule and a shared hydroxide with a neighboring surface Fe 3+ . The water molecules capping surface Fe 3+ ions were found to be loosely bound at all DFT levels with and without Grimme corrections, indicative that each surface Fe 3+ was coordinated with only five neighbors. These long bonds were supported by bond valence theory calculations, which showed that the bond valence of the surface Fe 3+ was saturated and surface has a neutral charge. The polarization of the water layer adjacent to the surface was found to be small and affected only the nearest water. Analysis by density difference plots and localized Boys orbitals identified three types of water molecules: those loosely bound to the surface Fe 3+ , those hydrogen bonded to the surface hydroxyl, and bulk water with tetrahedral coordination. Boys orbital analysis showed that the spin down lone pair orbital of the weakly absorbed water interact more strongly with the spin up Fe 3+ ion. These weakly bound surface water molecules were found to rapidly exchange with the second water layer (~0.025 exchanges/ps) using a dissociative mechanism. Water molecules adjacent to the surface were found to only weakly interact with the surface and as a result were readily able to exchange with the bulk water. To account for the large surface Fe-OH 2 distances in the DFT calculations it was proposed that the surface Fe 3+ atoms, which already have their bond valence fully satisfied with only five neighbors, are under-coordinated with respect to the bulk coordination. Graphical abstract All first principle calculations, at all practically achievable levels, for the goethite 100 aqueous interface support a long bond and weak interaction between the exposed surface Fe 3+ and water molecules capping the surface. This result is supported by bond valence theory calculations and is indicative that each surface Fe 3+ is coordinated with only 5 neighbors.

Recent developments and emergent challenges in Ecohydrology: Focus on the belowground frontier

NASA Astrophysics Data System (ADS)

Mackay, D. S.

2017-12-01

The broad spectrum of ecohydrology issues touch on many areas of research in hydrology. But what are the emerging themes and challenges that represent the core of ecohydrology as a maturing discipline? To answer this question the ecohydrology lens was applied to manuscripts published in Water Resources Research over period of 2015 through July 2017. The 235 manuscripts retrieved can be broadly grouped into catchment hydrology, riparian-hyporheic-stream processes, critical zone, land-atmosphere exchange, wetlands, and sustainability. Three dominant crosscutting themes (i.e., coevolution, interfaces, and energy exchange) account for more than half the papers retrieved. In the context of ecohydrology, coevolution refers to the development of physical systems in concert with biological systems and their interactions. In an ecohydrology context, interfaces refer to subsurface, and sometime surface connections that influence transport (e.g., solutes concentration-discharge) influenced by vegetative plumbing, ecophysiology, animal behavior, and microbial processes. Energy exchange in ecohydrology connects vegetative processes to movement of water to the atmosphere through evapotranspiration. Across these themes there is emerging theory and methodology that emphasizes the integrated roles of biology and hydrology in the subsurface. In particular, there is a notable surge of interest in the role of plant roots on subsurface processes. But these are hard to observe and remain challenging to model. By adopting principles of coevolution, in particular, significant advances will be made in modeling plant roots and their depths, corroborated with new geophysical and tracer tools, for improving understanding of critical zone development, subsurface flow processes, and land-atmosphere energy exchange.

A Review of Industrial Heat Exchange Optimization

NASA Astrophysics Data System (ADS)

Yao, Junjie

2018-01-01

Heat exchanger is an energy exchange equipment, it transfers the heat from a working medium to another working medium, which has been wildly used in petrochemical industry, HVAC refrigeration, aerospace and so many other fields. The optimal design and efficient operation of the heat exchanger and heat transfer network are of great significance to the process industry to realize energy conservation, production cost reduction and energy consumption reduction. In this paper, the optimization of heat exchanger, optimal algorithm and heat exchanger optimization with different objective functions are discussed. Then, optimization of the heat exchanger and the heat exchanger network considering different conditions are compared and analysed. Finally, all the problems discussed are summarized and foresights are proposed.

Thermal and Mechanical Non-Equilibrium Effects on Turbulent Flows: Fundamental Studies of Energy Exchanges Through Direct Numerical Simulations, Molecular Simulations and Experiments

DTIC Science & Technology

2016-02-26

AFRL-AFOSR-VA-TR-2016-0104 Thermal and mechanical non-equilibrium effects on turbulent flows:fundamental studies of energy exchanges through direct...flows: fundamental studies of energy exchanges through direct numerical simulations, molecular simulations and experiments 5a.  CONTRACT NUMBER 5b...AVAILABILITY STATEMENT A DISTRIBUTION UNLIMITED: PB Public Release 13. SUPPLEMENTARY NOTES 14. ABSTRACT Utilizing internal energy exchange for intelligent

Vegetation controls on the biophysical surface properties at global scale

NASA Astrophysics Data System (ADS)

Forzieri, Giovanni; Cescatti, Alessandro

2016-04-01

Leaf area index (LAI) plays an important role in determining resistances to heat, moisture and momentum exchanges between the land surface and atmosphere. Exploring how variations in LAI may induce changes in the surface energy balance is a key to understanding vegetation-climate interactions and for predicting biophysical climate impacts associated to changes in land cover. To this end, we analyzed remote sensing-observed dynamics in LAI, surface energy fluxes and climate drivers at global scale. We investigated the link between interannual variability of LAI and the components of the surface energy budget under diverse climate gradients. Results show that a 25% increase in annual LAI may induce up to 2% increase in available surface energy, as consequence of higher short wave absorption due to reduced albedos, up to 20% increase and 10% decrease in latent and sensible heat, respectively, leading to a decrease of the Bowen ratio in densely vegetated canopies. Opposite patterns are found for a reduction in LAI of similar magnitude. Such changes are strongly modulated by concurrent year-to-year variations and climatological means of air temperature, precipitation and snow cover as well as by land cover-specific physiological processes. Boreal and semi-arid regions appear to be mostly exposed to large changes in biophysical surface processes induced by interannual fluctuations in LAI. The combination of the emergent patters translates into variations in the long-wave outgoing radiation that reflect the surface warming/cooling associated to LAI changes. These findings provide a deeper understanding of the vegetation control on biophysical surface properties and define a set of observational-based diagnostics of LAI-dependent land surface-atmosphere interactions.

Computational study of collisions between O({sup 3}P) and NO({sup 2}Π) at temperatures relevant to the hypersonic flight regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Castro-Palacio, Juan Carlos; Nagy, Tibor; Meuwly, Markus, E-mail: m.meuwly@unibas.ch

2014-10-28

Reactions involving N and O atoms dominate the energetics of the reactive air flow around spacecraft when reentering the atmosphere in the hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O({sup 3}P) and NO({sup 2}Π) are relevant over a wide range of temperatures. For this purpose, a potential energy surface (PES) for the ground state of the NO{sub 2} molecule is constructed based on high-level ab initio calculations. These ab initio energies are represented using the reproducible kernel Hilbert space method and Legendre polynomials. The global PES of NO{sub 2} in the ground statemore » is constructed by smoothly connecting the surfaces of the grids of various channels around the equilibrium NO{sub 2} geometry by a distance-dependent weighting function. The rate coefficients were calculated using Monte Carlo integration. The results indicate that at high temperatures only the lowest A-symmetry PES is relevant. At the highest temperatures investigated (20 000 K), the rate coefficient for the “O1O2+N” channel becomes comparable (to within a factor of around three) to the rate coefficient of the oxygen exchange reaction. A state resolved analysis shows that the smaller the vibrational quantum number of NO in the reactants, the higher the relative translational energy required to open it and conversely with higher vibrational quantum number, less translational energy is required. This is in accordance with Polanyi's rules. However, the oxygen exchange channel (NO2+O1) is accessible at any collision energy. Finally, this work introduces an efficient computational protocol for the investigation of three-atom collisions in general.« less

Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime.

PubMed

Castro-Palacio, Juan Carlos; Nagy, Tibor; Bemish, Raymond J; Meuwly, Markus

2014-10-28

Reactions involving N and O atoms dominate the energetics of the reactive air flow around spacecraft when reentering the atmosphere in the hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O((3)P) and NO((2)Π) are relevant over a wide range of temperatures. For this purpose, a potential energy surface (PES) for the ground state of the NO2 molecule is constructed based on high-level ab initio calculations. These ab initio energies are represented using the reproducible kernel Hilbert space method and Legendre polynomials. The global PES of NO2 in the ground state is constructed by smoothly connecting the surfaces of the grids of various channels around the equilibrium NO2 geometry by a distance-dependent weighting function. The rate coefficients were calculated using Monte Carlo integration. The results indicate that at high temperatures only the lowest A-symmetry PES is relevant. At the highest temperatures investigated (20,000 K), the rate coefficient for the "O1O2+N" channel becomes comparable (to within a factor of around three) to the rate coefficient of the oxygen exchange reaction. A state resolved analysis shows that the smaller the vibrational quantum number of NO in the reactants, the higher the relative translational energy required to open it and conversely with higher vibrational quantum number, less translational energy is required. This is in accordance with Polanyi's rules. However, the oxygen exchange channel (NO2+O1) is accessible at any collision energy. Finally, this work introduces an efficient computational protocol for the investigation of three-atom collisions in general.

Eddy covariance measurements of carbon dioxide, latent and sensible energy fluxes above a meadow on a mountain slope

PubMed Central

Hammerle, Albin; Haslwanter, Alois; Schmitt, Michael; Bahn, Michael; Tappeiner, Ulrike; Cernusca, Alexander; Wohlfahrt, Georg

2014-01-01

Carbon dioxide, latent and sensible energy fluxes were measured by means of the eddy covariance method above a mountain meadow situated on a steep slope in the Stubai Valley/Austria, based on the hypothesis that, due to the low canopy height, measurements can be made in the shallow equilibrium layer where the wind field exhibits characteristics akin to level terrain. In order to test the validity of this hypothesis and to identify effects of complex terrain in the turbulence measurements, data were subjected to a rigorous testing procedure using a series of quality control measures established for surface layer flows. The resulting high-quality data set comprised 36 % of the original observations, the substantial reduction being mainly due to a change in surface roughness and associated fetch limitations in the wind sector dominating during nighttime and transition periods. The validity of the high-quality data set was further assessed by two independent tests: i) a comparison with the net ecosystem carbon dioxide exchange measured by means of ecosystem chambers and ii) the ability of the eddy covariance measurements to close the energy balance. The net ecosystem CO2 exchange measured by the eddy covariance method agreed reasonably with ecosystem chamber measurements. The assessment of the energy balance closure showed that there was no significant difference in the correspondence between the meadow on the slope and another one situated on flat ground at the bottom of the Stubai Valley, available energy being underestimated by 28 and 29 %, respectively. We thus conclude that, appropriate quality control provided, the eddy covariance measurements made above a mountain meadow on a steep slope are of similar quality as compared to flat terrain. PMID:24465032

Magnetic microstructure and magnetic properties of uniaxial itinerant ferromagnet Fe 3GeTe 2

DOE PAGES

León-Brito, Neliza; Bauer, Eric Dietzgen; Ronning, Filip; ...

2016-08-28

Here, magnetic force microscopy was used to observe the magnetic microstructure of Fe 3GeTe 2 at 4 K on the (001) surface. The surface magnetic structure consists of a two-phase domain branching pattern that is characteristic for highly uniaxial magnets in the plane perpendicular to the magnetic easy axis. The average surface magnetic domain width D s = 1.3 μm determined from this pattern, in combination with intrinsic properties calculated from bulk magnetization data (the saturation magnetization M s = 376 emu/cm 3 and the uniaxial magnetocrystalline anisotropy constant K u = 1.46 × 10 7 erg/cm 3), was usedmore » to determine the following micromagnetic parameters for Fe 3GeTe 2 from phenomenological models: the domain wall energy γ w = 4.7 erg/cm 2, the domain wall thickness δ w = 2.5 nm, the exchange stiffness constant A ex = 0.95 × 10 –7 erg/cm, the exchange length l ex = 2.3 nm, and the critical single domain particle diameter d c = 470 nm.« less

Effect of Climate Extremes, Seasonal Change, and Agronomic Practices on Measured Evapotranspiration and CO2 Exchange in Sacramento-San Joaquin River Delta Alfalfa Fields

NASA Astrophysics Data System (ADS)

Clay, J.; Kent, E. R.; Leinfelder-Miles, M.; Paw U, K. T.; Little, C.; Lambert, J. J.

2017-12-01

Evapotranspiration and CO2 exchange was measured in five alfalfa fields in the Sacramento-San Joaquin River Delta region from 2016 to 2017 using eddy covariance and surface renewal methods. Seasonal changes of evapotranspiration and CO2 fluxes were compared between 2016, a drought year, and 2017, a high rainfall year. Additionally, changes in evapotranspiration and CO2 flux were investigated across various agronomic considerations, such as irrigation methods (border-check flood and sub-surface), stand life, and herbicide programs. Components of the energy balance, including net radiation, latent heat, ground heat flux, and sensible heat, were evaluated considering correlations to wind speed measured by three sonic anemometers, irrigation frequency, and crop cutting cycle. Comparisons between two different types of radiometers were also carried out. Under drought conditions, we observed higher amounts of evapotranspiration in a field having a stand life of less than two years of age compared to older stands, and in a sub-surface irrigated field compared to flood irrigated fields.

G.POT: a method for the assessment and mapping of the near-surface geothermal potential

NASA Astrophysics Data System (ADS)

Casasso, Alessandro; Sethi, Rajandrea

2017-04-01

Shallow geothermal systems are widely recognised as a valuable technology for the heating and cooling of buildings. The most adopted technology is the Borehole Heat Exchanger (BHE), since it can be installed almost everywhere. However, the economic viability of BHEs depends on the thermal load that can be efficiently exchanged with the ground, i.e. the near-surface geothermal potential. We present the G.POT (Geothermal POTential) method for the assessment of near-surface geothermal potential as a function of the thermal conductivity and capacity of the ground, of its initial temperature, of the thermal resistance of the BHE and of the duration of the sinusoidal thermal load cycle, which reproduces the typical pattern of a thermal load during a heating or a cooling season. The function was calibrated from the results of numerical heat transfer simulations, performed varying the values of the aforementioned parameters over broad ranges. G.POT is a simple mathematical tool which can be easily implemented for the large-scale assessment and mapping of the near-surface geothermal potential for heating or cooling purpose. An example of its application is also shown, and advice is provided on the processing of input parameters. References A. Casasso, R. Sethi, G.POT: A quantitative method for the assessment and mapping of the shallow geothermal potential, Energy 106 (2016) 765-773. A. Casasso, R. Sethi, Assessment and mapping of the shallow geothermal potential in the province of Cuneo (Piedmont, NW Italy), Renewable Energy 102, Part B (2017) 306-315.

CentNet—A deployable 100-station network for surface exchange research

NASA Astrophysics Data System (ADS)

Oncley, S.; Horst, T. W.; Semmer, S.; Militzer, J.; Maclean, G.; Knudson, K.

2014-12-01

Climate, air quality, atmospheric composition, surface hydrology, and ecological processes are directly affected by the Earth's surface. Complexity of this surface exists at multiple spatial scales, which complicates the understanding of these processes. NCAR/EOL currently provides a facility to the research community to make direct eddy-covariance flux observations to quantify surface-atmosphere interactions. However, just as model resolution has continued to increase, there is a need to increase the spatial density of flux measurements to capture the wide variety of scales that contribute to exchange processes close to the surface. NCAR/EOL now has developed the CentNet facility, that is envisioned to have on the order of 100 surface flux stations deployable for periods of months to years. Each station would measure standard meteorological variables, all components of the surface energy balance (including turbulence fluxes and radiation), atmospheric composition, and other quantities to characterize the surface. Thus, CentNet can support observational research in the biogeosciences, hydrology, urban meteorology, basic meteorology, and turbulence. CentNet has been designed to be adaptable to a wide variety of research problems while keeping operations manageable. Tower infrastructure has been designed to be lightweight, easily deployed, and with a minimal set-up footprint. CentNet uses sensor networks to increase spatial sampling at each station. The data system saves every sample on site to retain flexibility in data analysis. We welcome guidance on development and funding priorities as we build CentNet.

Reverse Engineering of Oxygen Transport in the Lung: Adaptation to Changing Demands and Resources through Space-Filling Networks

PubMed Central

Hou, Chen; Gheorghiu, Stefan; Huxley, Virginia H.; Pfeifer, Peter

2010-01-01

The space-filling fractal network in the human lung creates a remarkable distribution system for gas exchange. Landmark studies have illuminated how the fractal network guarantees minimum energy dissipation, slows air down with minimum hardware, maximizes the gas- exchange surface area, and creates respiratory flexibility between rest and exercise. In this paper, we investigate how the fractal architecture affects oxygen transport and exchange under varying physiological conditions, with respect to performance metrics not previously studied. We present a renormalization treatment of the diffusion-reaction equation which describes how oxygen concentrations drop in the airways as oxygen crosses the alveolar membrane system. The treatment predicts oxygen currents across the lung at different levels of exercise which agree with measured values within a few percent. The results exhibit wide-ranging adaptation to changing process parameters, including maximum oxygen uptake rate at minimum alveolar membrane permeability, the ability to rapidly switch from a low oxygen uptake rate at rest to high rates at exercise, and the ability to maintain a constant oxygen uptake rate in the event of a change in permeability or surface area. We show that alternative, less than space-filling architectures perform sub-optimally and that optimal performance of the space-filling architecture results from a competition between underexploration and overexploration of the surface by oxygen molecules. PMID:20865052

Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

PubMed

Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

2011-08-10

Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes are ∼2 kcal/mol higher than for the Ir complexes, despite the fact that the energy difference between the olefin hydride ground state and the agostic alkyl structure is ∼4 kcal/mol larger for Ir than for Rh. This feature, together with the high barrier for interchange of the top and bottom faces of the complexes, is proposed to arise from the unique coordination geometry of the agostic complexes and the strong preference for a cis-divacant octahedral geometry in four-coordinate intermediates. © 2011 American Chemical Society

Li interactions with the B40 fullerene and its application in Li-ion batteries: DFT studies

NASA Astrophysics Data System (ADS)

Moradi, Morteza; Bagheri, Zargham; Bodaghi, Ali

2017-05-01

The interaction of Li and Li+ with a B40 all-boron fullerene was theoretically investigated at the B3LYP, and Minnesota 2006 levels of theory. It was found that, unexpectedly, the interaction Li+ cation with the electron deficient B40 fullerene is stronger than the Li atom. It indicates that the B40 fullerene does not act as a conventional Lewis acid because of its highly correlated structure. Frontier molecular orbitals, partial density of states, and natural bond orbital analyses were used to discuss this unusual behavior. Our calculations indicate that this behavior makes the B40 fullerene more appropriate for application in the Li-ion batteries as anode material. The calculated cell voltage is about 530 mV. Also, it was found that Hartree Fock (HF) exchange percentage of density functionals has a reverse effect on the adsorption energies of Li and Li+. This energy is increased and decreased, respectively, for Li+ and Li adsorptions by increasing %HF exchange. Finally, a potential energy surface for Li and Li+ penetration into B40 fullerene was predicted.

Calculation of low-Z impurity pellet induced fluxes of charge exchange neutral particles escaping from magnetically confined toroidal plasmas.

PubMed

Goncharov, P R; Ozaki, T; Sudo, S; Tamura, N; Tolstikhina, I Yu; Sergeev, V Yu

2008-10-01

Measurements of energy- and time-resolved neutral hydrogen and helium fluxes from an impurity pellet ablation cloud, referred to as pellet charge exchange or PCX experiments, can be used to study local fast ion energy distributions in fusion plasmas. The estimation of the local distribution function f(i)(E) of fast ions entering the cloud requires knowledge of both the fraction F(0)(E) of incident ions exiting the cloud as neutral atoms and the attenuation factor A(E,rho) describing the loss of fast atoms in the plasma. Determination of A(E,rho), in turn, requires the total stopping cross section sigma(loss) of neutral atoms in the plasma and the Jacobian reflecting the measurement geometry and the magnetic surface shape. The obtained functions F(0)(E) and A(E,rho) enter multiplicatively into the probability density for escaping neutral particle kinetic energy. A general calculation scheme has been developed and realized as a FORTRAN code, which is to be applied for the calculation of f(i)(E) from PCX experimental results obtained with low-Z impurity pellets.

The influence of grazing on surface climatological variables of tallgrass prairie

NASA Technical Reports Server (NTRS)

Seastedt, T. R.; Dyer, M. I.; Turner, Clarence L.

1992-01-01

Mass and energy exchange between most grassland canopies and the atmosphere are mediated by grazing activities. Ambient temperatures can be increased or decreased by grazers. Data have been assembled from simulated grazing experiments on Konza Prairie Research Natural Area and observations on adjacent pastures grazed by cattle show significant changes in primary production, nutrient content, and bidirectional reflectance characteristics as a function of grazing intensity. The purpose of this research was to provide algorithms that would allow incorporation of grazing effects into models of energy budgets using remote sensing procedures. The approach involved: (1) linking empirical measurements of plant biomass and grazing intensities to remotely sensed canopy reflectance, and (2) using a higher resolution, mechanistic grazing model to derive plant ecophysiological parameters that influence reflectance and other surface climatological variables.

Comparison of Three Operative Models for Estimating the Surface Water Deficit using ASTER Reflective and Thermal Data

PubMed Central

García, Mónica; Villagarcía, Luis; Contreras, Sergio; Domingo, Francisco; Puigdefábregas, Juan

2007-01-01

Three operative models with minimum input data requirements for estimating the partition of available surface energy into sensible and latent heat flux using ASTER data have been evaluated in a semiarid area in SE Spain. The non-evaporative fraction (NEF) is proposed as an indicator of the surface water deficit. The best results were achieved with NEF estimated using the “Simplified relationship” for unstable conditions (NEFSeguin) and with the S-SEBI (Simplified Surface Energy Balance Index) model corrected for atmospheric conditions (NEFS-SEBIt,) which both produced equivalent results. However, results with a third model, NEFCarlson, that estimates the exchange coefficient for sensible heat transfer from NDVI, were unrealistic for sites with scarce vegetation cover. These results are very promising for an operative monitoring of the surface water deficit, as validation with field data shows reasonable errors, within those reported in the literature (RMSE were 0.18 and 0.11 for the NEF, and 29.12 Wm-2 and 25.97 Wm-2 for sensible heat flux, with the Seguin and S-SEBIt models, respectively).

Heat Exchanger Cleaning in Support of Ocean Thermal Energy Conversion (OTEC) - Electronics Subsystems.

DTIC Science & Technology

1980-12-01

exchangers . The performance of heat exchangers will therefore decide the ultimate success or failure of OTEC . BACKGROUND Hardware development in support...8217AD-AG9 216 NAVAL COASTAL SYSTEMS CENTER PANAMA CITY FL F/S 13/10 HEAT EXCHANGER CLEANING IN SUPPORT OF OCEAN THERMAL ENERGY CONV"-ETC(U) DEC 80 D F...block minI ber) Heat Exchangers Chlorination Cleaning Electronics Thermal Energy Conversion 2%AISTRACT (Centhmes en; rewwe ide it neseer end iftefb Op

First-order exchange coefficient coupling for simulating surface water-groundwater interactions: Parameter sensitivity and consistency with a physics-based approach

USGS Publications Warehouse

Ebel, B.A.; Mirus, B.B.; Heppner, C.S.; VanderKwaak, J.E.; Loague, K.

2009-01-01

Distributed hydrologic models capable of simulating fully-coupled surface water and groundwater flow are increasingly used to examine problems in the hydrologic sciences. Several techniques are currently available to couple the surface and subsurface; the two most frequently employed approaches are first-order exchange coefficients (a.k.a., the surface conductance method) and enforced continuity of pressure and flux at the surface-subsurface boundary condition. The effort reported here examines the parameter sensitivity of simulated hydrologic response for the first-order exchange coefficients at a well-characterized field site using the fully coupled Integrated Hydrology Model (InHM). This investigation demonstrates that the first-order exchange coefficients can be selected such that the simulated hydrologic response is insensitive to the parameter choice, while simulation time is considerably reduced. Alternatively, the ability to choose a first-order exchange coefficient that intentionally decouples the surface and subsurface facilitates concept-development simulations to examine real-world situations where the surface-subsurface exchange is impaired. While the parameters comprising the first-order exchange coefficient cannot be directly estimated or measured, the insensitivity of the simulated flow system to these parameters (when chosen appropriately) combined with the ability to mimic actual physical processes suggests that the first-order exchange coefficient approach can be consistent with a physics-based framework. Copyright ?? 2009 John Wiley & Sons, Ltd.

Estimating Morning Change in Land Surface Temperature from MODIS Day/Night Observations: Applications for Surface Energy Balance Modeling.

PubMed

Hain, Christopher R; Anderson, Martha C

2017-10-16

Observations of land surface temperature (LST) are crucial for the monitoring of surface energy fluxes from satellite. Methods that require high temporal resolution LST observations (e.g., from geostationary orbit) can be difficult to apply globally because several geostationary sensors are required to attain near-global coverage (60°N to 60°S). While these LST observations are available from polar-orbiting sensors, providing global coverage at higher spatial resolutions, the temporal sampling (twice daily observations) can pose significant limitations. For example, the Atmosphere Land Exchange Inverse (ALEXI) surface energy balance model, used for monitoring evapotranspiration and drought, requires an observation of the morning change in LST - a quantity not directly observable from polar-orbiting sensors. Therefore, we have developed and evaluated a data-mining approach to estimate the mid-morning rise in LST from a single sensor (2 observations per day) of LST from the Moderate Resolution Imaging Spectroradiometer (MODIS) sensor on the Aqua platform. In general, the data-mining approach produced estimates with low relative error (5 to 10%) and statistically significant correlations when compared against geostationary observations. This approach will facilitate global, near real-time applications of ALEXI at higher spatial and temporal coverage from a single sensor than currently achievable with current geostationary datasets.

Use of near infrared correlation spectroscopy for quantitation of surface iron, absorbed water and stored electronic energy in a suite of Mars soil analog materials

NASA Technical Reports Server (NTRS)

Coyne, Lelia M.; Banin, Amos; Carle, Glenn; Orenberg, James; Scattergood, Thomas

1989-01-01

A number of questions concerning the surface mineralogy and the history of water on Mars remain unresolved using the Viking analyses and Earth-based telescopic data. Identification and quantitation of iron-bearing clays on Mars would elucidate these outstanding issues. Near infrared correlation analysis, a method typically applied to qualitative and quantitative analysis of individual constituents of multicomponent mixtures, is adapted here to selection of distinctive features of a small, highly homologous series of Fe/Ca-exchanged montmorillonites and several kalinites. Independently determined measures of surface iron, relative humidity and stored electronic energy were used as constituent data for linear regression of the constituent vs. reflectance data throughout the spectral region 0.68 to 2.5 micrometers. High correlations were found in appropriate regions for all three constituents, though that with stored energy is still considered tenuous. Quantitation was improved using 1st and 2nd derivative spectra. High resolution data over a broad spectral range would be required to quantitatively identify iron-bearing clays by remotely sensed reflectance.

Remote sensing of a coupled carbon-water-energy-radiation balances from the Globe to plot scales

NASA Astrophysics Data System (ADS)

Ryu, Y.; Jiang, C.; Huang, Y.; Kim, J.; Hwang, Y.; Kimm, H.; Kim, S.

2016-12-01

Advancements in near-surface and satellite remote sensing technologies have enabled us to monitor the global terrestrial ecosystems at multiple spatial and temporal scales. An emergent challenge is how to formulate a coupled water, carbon, energy, radiation, and nitrogen cycles from remote sensing. Here, we report Breathing Earth System Simulator (BESS), which coupled radiation (shortwave, longwave, PAR, diffuse PAR), carbon (gross primary productivity, ecosystem respiration, net ecosystem exchange), water (evaporation), and energy (latent and sensible heat) balances across the global land at 1 km resolution, 8 daily between 2000 and 2015 using multiple satellite remote sensing. The performance of BESS was tested against field observations (FLUXNET, BSRN) and other independent products (MPI-BGC, MODIS, GLASS). We found that the coupled model, BESS showed on par with, or better performance than the other products which computed land surface fluxes individually. Lastly, we show one plot-level study conducted in a paddy rice to demonstrate how to couple radiation, carbon, water, nitrogen balances with a series of near-surface spectral sensors.

Characterization of Turbulent Latent and Sensible Heat Flux Exchange Between the Atmosphere and Ocean in MERRA

NASA Technical Reports Server (NTRS)

Robert, J. Brent; Robertson, Franklin R.; Clayson, Carol Anne; Bosilovich, Michael G.

2012-01-01

Turbulent fluxes of heat and moisture across the atmosphere-ocean interface are fundamental components of the Earth's energy and water balance. Characterizing both the spatiotemporal variability and the fidelity of these exchanges of heat and moisture is critical to understanding the global water and energy cycle variations, quantifying atmosphere-ocean feedbacks, and improving model predictability. This study examines the veracity of the recently completed NASA Modern-Era Retrospective analysis for Research and Applications (MERRA) product with respect to its representation of the surface turbulent heat fluxes. A validation of MERRA turbulent heat fluxes and near-surface bulk variables at local, high-resolution space and time scales is achieved by making comparisons to a large suite of direct observations. Both in situ and satellite-observed gridded surface heat flux estimates are employed to investigate the spatial and temporal variability of the surface fluxes with respect to their annual mean climatologies, their seasonal covariability of near-surface bulk parameters, and their representation of extremes. The impact of data assimilation on the near-surface parameters is assessed through evaluation of incremental analysis update tendencies produced by the assimilation procedure. It is found that MERRA turbulent surface heat fluxes are relatively accurate for typical conditions but have systematically weak vertical gradients in moisture and temperature and have a weaker covariability between the near-surface gradients and wind speed than found in observations. This results in an underestimate of the surface latent and sensible heat fluxes over the western boundary current and storm track regions. The assimilation of observations mostly acts to bring MERRA closer to observational products by increasing moisture and temperature near the surface and decreasing the near-surface wind speeds. The major patterns of spatial and temporal variability of the turbulent heat fluxes produced by MERRA compare favorably to observationally based estimates. However, MERRA is distinct in terms of amplitude. These results suggest that MERRA is likely to be a valuable resource for a number of research applications though, as with all turbulent flux estimates, systematic issues should be taken into account

Characterization of Turbulent Latent and Sensible Heat Flux Exchange Between the Atmosphere and Ocean in MERRA

NASA Technical Reports Server (NTRS)

Roberts, J. Brent; Robertson, Franklin R.; Clayson, Carol Anne; Bosilovich, Michael G.

2012-01-01

Turbulent fluxes of heat and moisture across the atmosphere-ocean interface are fundamental components of the Earth s energy and water balance. Characterizing both the spatiotemporal variability and the fidelity of these exchanges of heat and moisture is critical to understanding the global water and energy cycle variations, quantifying atmosphere-ocean feedbacks, and improving model predictability. This study examines the veracity of the recently completed NASA Modern-Era Retrospective analysis for Research and Applications (MERRA) product with respect to its representation of the surface turbulent heat fluxes. A validation of MERRA turbulent heat fluxes and near-surface bulk variables at local, high-resolution space and time scales is achieved by making comparisons to a large suite of direct observations. Both in situ and satellite-observed gridded surface heat flux estimates are employed to investigate the spatial and temporal variability of the surface fluxes with respect to their annual mean climatologies, their seasonal covariability of near-surface bulk parameters, and their representation of extremes. The impact of data assimilation on the near-surface parameters is assessed through evaluation of incremental analysis update tendencies produced by the assimilation procedure. It is found that MERRA turbulent surface heat fluxes are relatively accurate for typical conditions but have systematically weak vertical gradients in moisture and temperature and have a weaker covariability between the near-surface gradients and wind speed than found in observations. This results in an underestimate of the surface latent and sensible heat fluxes over the western boundary current and storm track regions. The assimilation of observations mostly acts to bring MERRA closer to observational products by increasing moisture and temperature near the surface and decreasing the near-surface wind speeds. The major patterns of spatial and temporal variability of the turbulent heat fluxes produced by MERRA compare favorably to observationally based estimates. However, MERRA is distinct in terms of amplitude. These results suggest that MERRA is likely to be a valuable resource for a number of research applications though, as with all turbulent flux estimates, systematic issues should be taken into account.

Estimation of regional surface resistance to evapotranspiration from NDVI and thermal-IR AVHRR data. [Normalized Difference Vegetation Index

NASA Technical Reports Server (NTRS)

Nemani, Ramakrishna R.; Running, Steven W.

1989-01-01

Infrared surface temperatures from satellite sensors have been used to infer evaporation and soil moisture distribution over large areas. However, surface energy partitioning to latent versus sensible heat changes with surface vegetation cover and water availability. The hypothesis that the relationship between surface temperature and canopy density is sensitivite to seasonal changes in canopy resistance of conifer forests is presently tested. Surface temperature and canopy density were computed for a 20 x 25 km forested region in Montana, from the NOAA/AVHRR for 8 days during the summer of 1985. A forest ecosystem model, FOREST-BGC, simulated canopy resistance for the same period. For all eight days, surface temperatures had high association with canopy density, measured as Normalized Difference Vegetation Index, implying that latent heat exchange is the major cause of spatial variations in surface radiant tmeperatures.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange.

PubMed

Garcia, E; Laganà, A; Pirani, F; Bartolomei, M; Cacciatore, M; Kurnosov, A

2016-07-14

Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 non-reactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.

PubMed

Asmuruf, Frans A; Besley, Nicholas A

2008-08-14

The near-edge x-ray absorption fine structure of benzene in the gas phase and adsorbed on the Au(111) and Pt(111) surfaces is studied with time dependent density functional theory. Excitation energies computed with hybrid exchange-correlation functionals are too low compared to experiment. However, after applying a constant shift the spectra are in good agreement with experiment. For benzene on the Au(111) surface, two bands arising from excitation to the e(2u)(pi(*)) and b(2g)(pi(*)) orbitals of benzene are observed for photon incidence parallel to the surface. On Pt(111) surface, a broader band arises from excitation to benzene orbitals that are mixed with the surface and have both sigma(*)(Pt-C) and pi(*) characters.

Comparison of local exchange potentials of electron-N2 scattering

NASA Astrophysics Data System (ADS)

Rumble, J. R., Jr.; Truhlar, D. G.

1980-05-01

Vibrationally and electronically elastic electron scattering by N2 at 2-30 eV impact energy is considered. Static, static-exchange, and static-exchange-plus-polarization potentials, Cade-Sales-Wahl and INDO/1s wave functions, and semiclassical exchange and Hara free-electron-gas exchange potentials are examined. It is shown that the semiclassical exchange approximation is too attractive at low energy for N2. It is also shown quantitatively by consideration of partial and total integral cross sections how the effects of approximations to exchange become smaller as the incident energy is increased until the differences are about 8% for the total integral cross section at 30 eV.

Thin film surface modifications of thin/tunable liquid/gas diffusion layers for high-efficiency proton exchange membrane electrolyzer cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Zhenye; Mo, Jingke; Yang, Gaoqiang

We present that a proton exchange membrane electrolyzer cell (PEMEC) is one of the most promising devices for high-efficiency and low-cost energy storage and ultrahigh purity hydrogen production. As one of the critical components in PEMECs, the titanium thin/tunable LGDL (TT-LGDL) with its advantages of small thickness, planar surface, straight-through pores, and well-controlled pore morphologies, achieved superior multifunctional performance for hydrogen and oxygen production from water splitting even at low temperature. Different thin film surface treatments on the novel TT-LGDLs for enhancing the interfacial contacts and PEMEC performance were investigated both in-situ and ex-situ for the first time. Surface modifiedmore » TT-LGDLs with about 180 nm thick Au thin film yielded performance improvement (voltage reduction), from 1.6849 V with untreated TT-LGDLs to only 1.6328 V with treated TT-LGDLs at 2.0 A/cm 2 and 80°C. Furthermore, the hydrogen/oxygen production rate was increased by about 28.2% at 1.60 V and 80°C. The durability test demonstrated that the surface treated TT-LGDL has good stability as well. Finally, the gold electroplating surface treatment is a promising method for the PEMEC performance enhancement and titanium material protection even in harsh environment.« less

Thin film surface modifications of thin/tunable liquid/gas diffusion layers for high-efficiency proton exchange membrane electrolyzer cells

DOE PAGES

Kang, Zhenye; Mo, Jingke; Yang, Gaoqiang; ...

2017-09-14

We present that a proton exchange membrane electrolyzer cell (PEMEC) is one of the most promising devices for high-efficiency and low-cost energy storage and ultrahigh purity hydrogen production. As one of the critical components in PEMECs, the titanium thin/tunable LGDL (TT-LGDL) with its advantages of small thickness, planar surface, straight-through pores, and well-controlled pore morphologies, achieved superior multifunctional performance for hydrogen and oxygen production from water splitting even at low temperature. Different thin film surface treatments on the novel TT-LGDLs for enhancing the interfacial contacts and PEMEC performance were investigated both in-situ and ex-situ for the first time. Surface modifiedmore » TT-LGDLs with about 180 nm thick Au thin film yielded performance improvement (voltage reduction), from 1.6849 V with untreated TT-LGDLs to only 1.6328 V with treated TT-LGDLs at 2.0 A/cm 2 and 80°C. Furthermore, the hydrogen/oxygen production rate was increased by about 28.2% at 1.60 V and 80°C. The durability test demonstrated that the surface treated TT-LGDL has good stability as well. Finally, the gold electroplating surface treatment is a promising method for the PEMEC performance enhancement and titanium material protection even in harsh environment.« less

Surface energy exchanges along a tundra-forest transition and feedbacks to climate

USGS Publications Warehouse

Beringer, J.; Chapin, F. S.; Thompson, Catharine Copass; McGuire, A.D.

2005-01-01

Surface energy exchanges were measured in a sequence of five sites representing the major vegetation types in the transition from arctic tundra to forest. This is the major transition in vegetation structure in northern high latitudes. We examined the influence of vegetation structure on the rates of sensible heating and evapotranspiration to assess the potential feedbacks to climate if high-latitude warming were to change the distribution of these vegetation types. Measurements were made at Council on the Seward Peninsula, Alaska, at representative tundra, low shrub, tall shrub, woodland (treeline), and boreal forest sites. Structural differences across the transition from tundra to forest included an increase in the leaf area index (LAI) from 0.52 to 2.76, an increase in canopy height from 0.1 to 6.1 m, and a general increase in canopy complexity. These changes in vegetation structure resulted in a decrease in albedo from 0.19 to 0.10 as well as changes to the partitioning of energy at the surface. Bulk surface resistance to water vapor flux remained virtually constant across sites, apparently because the combined soil and moss evaporation decreased while transpiration increased along the transect from tundra to forest. In general, sites became relatively warmer and drier along the transect with the convective fluxes being increasingly dominated by sensible heating, as evident by an increasing Bowen ratio from 0.94 to 1.22. The difference in growing season average daily sensible heating between tundra and forest was 21 W m-2. Fluxes changed non-linearly along the transition, with both shrubs and trees substantially enhancing heat transfer to the atmosphere. These changes in vegetation structure that increase sensible heating could feed back to enhance warming at local to regional scales. The magnitude of these vegetation effects on potential high-latitude warming is two to three times greater than suggested by previous modeling studies. ?? 2005 Elsevier B.V. All rights reserved.

Micrometeorological observations of carbon, water vapor and heat exchanges on the California Academy of Sciences' living roof using eddy covariance

NASA Astrophysics Data System (ADS)

Lavender, S.; Oliphant, A. J.; Thorp, R.

2014-12-01

Living roofs have very different surface energy, water and carbon budgets than conventional roofs. Since roofs cover approximately one third of the planimetric surface area of cities, they are a significant driver of the urban boundary layer. Living roofs have been thought to be beneficial for reducing the urban heat island through increased latent heat exchange, uptake of atmospheric carbon dioxide and storage in soil and plant matter, building energy conservation through soil heat storage and latent heat fluxes and reduction in runoff. Here we present evidence of some of these through ongoing observations of surface energy, water and carbon budget estimates for the extensive living roof of the California Academy of Sciences building in Golden Gate Park, San Francisco, California. Micrometeorological measurements including the eddy covariance approach are used to estimate CO2, water vapor and both ground and atmospheric heat fluxes. The California Academy's roof encompasses an area of 18,000 m2. Vegetation surveys were conducted in the spring; beach strawberry (Fragaria chiloensis) and California bentgrass (Agrostis) were found to dominate the project footprint out of the 26 species observed. Eddy covariance measurements are made about one meter above the 10-20 cm tall vegetation on the downwind side of the building. Approximately 50% of data are rejected due to less than 80% of the flux source area being contained in the roof or due to low friction velocity. Nevertheless, we are able to develop robust diurnal ensemble fluxes, and will present data from a nine month period. During summer, the roof acted as a carbon sink of approximately 1.5 gC m-2 d-1. Turbulent heat fluxes were dominated by sensible heat flux with a mean Bowen ratio of approximately 1.5 and daily evapotranspiration rates of about 1.8 mm d-1. The role of seasonality and meteorology on surface microclimate characteristics will also be discussed.

Antiferromagnetic Interlayer Exchange Coupling in All-Semiconducting EuS/PbS/EuS Trilayers

NASA Technical Reports Server (NTRS)

Smits, C. J. P.; Filip, A. T.; Swagten, H. J. M.; Koopmans, B.; deJonge, W. J. M.; Chernyshova, M.; Kowalczyk, L.; Grasza, K.; Szczerbakow, A.; Story, T.

2003-01-01

A comprehensive experimental study on the antiferromagnetic interlayer exchange coupling in high quality epitaxial all-semiconducting EuSPbSEuS trilayers is reported. The influence of substrates, the thickness of the non-magnetic PbS spacer layer, and of temperature, was investigated by means of SQUID magnetometry. In trilayers with a PbS thickness between 4 and 12 deg A the low temperature hysteresis loops showed the signature of antiferromagnetic coupling. The value of the interlayer exchange coupling energy was determined by simulating the data with a modified Stoner model, including Zeeman, anisotropy, and exchange coupling energies. An important observation was of a strong dependence of the interlayer exchange coupling energy on temperature, consistent with a power law dependence of the exchange coupling constant on the saturation magnetization of the EuS layers. While no theoretical description is readily available, we conjecture that the observed behavior is due to a dependence of the interlayer exchange coupling energy on the exchange splitting of the EuS conduction band.

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

NASA Astrophysics Data System (ADS)

Teitelbaum, Heshel; Caridade, Pedro J. S. B.; Varandas, António J. C.

2004-06-01

Classical trajectory calculations using the MERCURY/VENUS code have been carried out on the H+O2 reactive system using the DMBE-IV potential energy surface. The vibrational quantum number and the temperature were selected over the ranges v=0 to 15, and T=300 to 10 000 K, respectively. All other variables were averaged. Rate constants were determined for the energy transfer process, H+O2(v)-->H+O2(v''), for the bimolecular exchange process, H+O2(v)-->OH(v')+O, and for the dissociative process, H+O2(v)-->H+O+O. The dissociative process appears to be a mere extension of the process of transferring large amounts of energy. State-to-state rate constants are given for the exchange reaction, and they are in reasonable agreement with previous results, while the energy transfer and dissociative rate constants have never been reported previously. The lifetime distributions of the HO2 complex, calculated as a function of v and temperature, were used as a basis for determining the relative contributions of various vibrational states of O2 to the thermal rate coefficients for recombination at various pressures. This novel approach, based on the complex's ability to survive until it collides in a secondary process with an inert gas, is used here for the first time. Complete falloff curves for the recombination of H+O2 are also calculated over a wide range of temperatures and pressures. The combination of the two separate studies results in pressure- and temperature-dependent rate constants for H+O2(v)(+Ar)⇄HO2(+Ar). It is found that, unlike the exchange reaction, vibrational and rotational-translational energy are liabilities in promoting recombination.

Insight into proton transfer in phosphotungstic acid functionalized mesoporous silica-based proton exchange membrane fuel cells.

PubMed

Zhou, Yuhua; Yang, Jing; Su, Haibin; Zeng, Jie; Jiang, San Ping; Goddard, William A

2014-04-02

We have developed for fuel cells a novel proton exchange membrane (PEM) using inorganic phosphotungstic acid (HPW) as proton carrier and mesoporous silica as matrix (HPW-meso-silica) . The proton conductivity measured by electrochemical impedance spectroscopy is 0.11 S cm(-1) at 90 °C and 100% relative humidity (RH) with a low activation energy of ∼14 kJ mol(-1). In order to determine the energetics associated with proton migration within the HPW-meso-silica PEM and to determine the mechanism of proton hopping, we report density functional theory (DFT) calculations using the generalized gradient approximation (GGA). These DFT calculations revealed that the proton transfer process involves both intramolecular and intermolecular proton transfer pathways. When the adjacent HPWs are close (less than 17.0 Å apart), the calculated activation energy for intramolecular proton transfer within a HPW molecule is higher (29.1-18.8 kJ/mol) than the barrier for intermolecular proton transfer along the hydrogen bond. We find that the overall barrier for proton movement within the HPW-meso-silica membranes is determined by the intramolecular proton transfer pathway, which explains why the proton conductivity remains unchanged when the weight percentage of HPW on meso-silica is above 67 wt %. In contrast, the activation energy of proton transfer on a clean SiO2 (111) surface is computed to be as high as ∼40 kJ mol(-1), confirming the very low proton conductivity on clean silica surfaces observed experimentally.

Solvent dependence of the activation energy of attachment determined by single molecule observations of surfactant adsorption.

PubMed

Honciuc, Andrei; Baptiste, Denver Jn; Campbell, Ian P; Schwartz, Daniel K

2009-07-07

Single-molecule total internal reflection fluorescence microscopy was used to obtain real-time images of fluorescently labeled hexadecanoic (palmitic) acid molecules as they adsorbed at the interface between fused silica and three different solvents: hexadecane (HD), tetrahydrofuran (THF), and water. These solvents were chosen to explore the effect of solvent polarity on the activation energy associated with the attachment rate, i.e., the rate at which molecules were transferred to the surface from the near-surface layer. Direct counting of single-molecule events, made under steady-state conditions at extremely low coverage, provided direct, model-independent measurements of this attachment rate, in contrast with conventional ensemble-averaged methods, which are influenced by bulk transport and competing detachment processes. We found that the attachment rate increased with increasing temperature for all solvents. Arrhenius analyses gave activation energies of 5+/-2 kJ/mol for adsorption from HD, 10+/-2 kJ/mol for adsorption from THF, and 19+/-2 kJ/mol for adsorption from water. These energies increased systematically with the solvent polarity and, therefore, with the expected strength of the solvent-substrate interaction. We hypothesize that the adsorption of amphiphilic solute molecules from solution can be regarded as a competitive exchange between solute molecules and surface-bound solvent. In this scenario, adsorption is an activated process, and the activation energy for attachment is associated with the solvent-substrate interaction energy.

Benchmarking all-atom simulations using hydrogen exchange

DOE Office of Scientific and Technical Information (OSTI.GOV)

Skinner, John J.; Yu, Wookyung; Gichana, Elizabeth K.

We are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520] using long-time molecular dynamics (MD) simulations. Our results indicate that modern force fields can reproduce the energy surface near the native structure. In this paper, to test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability andmore » H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Finally and moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations.« less

Benchmarking all-atom simulations using hydrogen exchange

DOE PAGES

Skinner, John J.; Yu, Wookyung; Gichana, Elizabeth K.; ...

2014-10-27

We are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517–520] using long-time molecular dynamics (MD) simulations. Our results indicate that modern force fields can reproduce the energy surface near the native structure. In this paper, to test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability andmore » H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Finally and moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations.« less

Morphology Controls on Calcite Recrystallization.

PubMed

Heberling, Frank; Paulig, Leonie; Nie, Zhe; Schild, Dieter; Finck, Nicolas

2016-11-01

Environmental scientists and geoscientists working in different fields regard the reactivity of calcite and corresponding changes in its trace elemental- or isotopic composition from diametrically opposed points of view. As one extreme, calcite based environmental remediation strategies rely on the fast recrystallization of calcite and the concurrent uptake and immobilization of pollutants. Paleo-ecological investigations denote the other extreme, and rely on the invariability of calcite composition over geological periods of time. We use long-term radiotracer experiments to quantify recrystallization rates of seven types of calcite powder with diverse morphology and particle size distribution. On the one hand our results demonstrate the long-term metastability of calcite with equilibrated crystal surfaces even at isotopic dis-equilibrium. On the other hand, we document the extremely high reactivity and interfacial free energy of freshly ground, rough calcite. Our results indicate that bulk calcite recrystallization is an interfacial free energy driven Ostwald-ripening process, in which particle roughness effects dominate over the effect of crystal habitus and particle size. We confirm that the dynamic equilibrium exchange of crystal constituents between kink sites involves an activation barrier of about 25 kJ/mol. At room temperature the equilibrium exchange is limited to a near surface region and proceeds at a rate of (3.6 ± 1.4)·10 -13 mol/(m 2 ·s).

Fabrication of High-Temperature Heat Exchangers by Plasma Spraying Exterior Skins on Nickel Foams

NASA Astrophysics Data System (ADS)

Hafeez, P.; Yugeswaran, S.; Chandra, S.; Mostaghimi, J.; Coyle, T. W.

2016-06-01

Thermal-sprayed heat exchangers were tested at high temperatures (750 °C), and their performances were compared to the foam heat exchangers made by brazing Inconel sheets to their surface. Nickel foil was brazed to the exterior surface of 10-mm-thick layers of 10 and 40 PPI nickel foam. A plasma torch was used to spray an Inconel coating on the surface of the foil. A burner test rig was built to produce hot combustion gases that flowed over exposed face of the heat exchanger. Cooling air flowed through the foam heat exchanger at rates of up to 200 SLPM. Surface temperature and air inlet/exit temperature were measured. Heat transfer to air flowing through the foam was significantly higher for the thermally sprayed heat exchangers than for the brazed heat exchangers. On an average, thermally sprayed heat exchangers show 36% higher heat transfer than conventionally brazed foam heat exchangers. At low flow rates, the convective resistance is large (~4 × 10-2 m2 K/W), and the effect of thermal contact resistance is negligible. At higher flow rates, the convective resistance decreases (~2 × 10-3 m2 K/W), and the lower contact resistance of the thermally sprayed heat exchanger provides better performance than the brazed heat exchangers.

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream-aquifer-land interactions (CP v1.0)

NASA Astrophysics Data System (ADS)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; Chen, Xingyuan; Dai, Heng; Hammond, Glenn E.; Riley, William J.; Downs, Janelle L.; Liu, Ying; Zachara, John M.

2017-12-01

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater-river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater-river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater-river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE PAGES

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; ...

2017-12-12

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year periodmore » to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate themore » impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE PAGES

Bisht, Gautam; Huang, Maoyi; Zhou, Tian; ...

2017-01-01

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate themore » impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisht, Gautam; Huang, Maoyi; Zhou, Tian

A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year periodmore » to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.« less

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

PubMed Central

2015-01-01

We present a new computational approach for constant pH simulations in explicit solvent based on the combination of the enveloping distribution sampling (EDS) and Hamiltonian replica exchange (HREX) methods. Unlike constant pH methods based on variable and continuous charge models, our method is based on discrete protonation states. EDS generates a hybrid Hamiltonian of different protonation states. A smoothness parameter s is used to control the heights of energy barriers of the hybrid-state energy landscape. A small s value facilitates state transitions by lowering energy barriers. Replica exchange between EDS potentials with different s values allows us to readily obtain a thermodynamically accurate ensemble of multiple protonation states with frequent state transitions. The analysis is performed with an ensemble obtained from an EDS Hamiltonian without smoothing, s = ∞, which strictly follows the minimum energy surface of the end states. The accuracy and efficiency of this method is tested on aspartic acid, lysine, and glutamic acid, which have two protonation states, a histidine with three states, a four-residue peptide with four states, and snake cardiotoxin with eight states. The pKa values estimated with the EDS-HREX method agree well with the experimental pKa values. The mean absolute errors of small benchmark systems range from 0.03 to 0.17 pKa units, and those of three titratable groups of snake cardiotoxin range from 0.2 to 1.6 pKa units. This study demonstrates that EDS-HREX is a potent theoretical framework, which gives the correct description of multiple protonation states and good calculated pKa values. PMID:25061443

Towards physiologically meaningful water-use efficiency estimates from eddy covariance data.

PubMed

Knauer, Jürgen; Zaehle, Sönke; Medlyn, Belinda E; Reichstein, Markus; Williams, Christopher A; Migliavacca, Mirco; De Kauwe, Martin G; Werner, Christiane; Keitel, Claudia; Kolari, Pasi; Limousin, Jean-Marc; Linderson, Maj-Lena

2018-02-01

Intrinsic water-use efficiency (iWUE) characterizes the physiological control on the simultaneous exchange of water and carbon dioxide in terrestrial ecosystems. Knowledge of iWUE is commonly gained from leaf-level gas exchange measurements, which are inevitably restricted in their spatial and temporal coverage. Flux measurements based on the eddy covariance (EC) technique can overcome these limitations, as they provide continuous and long-term records of carbon and water fluxes at the ecosystem scale. However, vegetation gas exchange parameters derived from EC data are subject to scale-dependent and method-specific uncertainties that compromise their ecophysiological interpretation as well as their comparability among ecosystems and across spatial scales. Here, we use estimates of canopy conductance and gross primary productivity (GPP) derived from EC data to calculate a measure of iWUE (G 1 , "stomatal slope") at the ecosystem level at six sites comprising tropical, Mediterranean, temperate, and boreal forests. We assess the following six mechanisms potentially causing discrepancies between leaf and ecosystem-level estimates of G 1 : (i) non-transpirational water fluxes; (ii) aerodynamic conductance; (iii) meteorological deviations between measurement height and canopy surface; (iv) energy balance non-closure; (v) uncertainties in net ecosystem exchange partitioning; and (vi) physiological within-canopy gradients. Our results demonstrate that an unclosed energy balance caused the largest uncertainties, in particular if it was associated with erroneous latent heat flux estimates. The effect of aerodynamic conductance on G 1 was sufficiently captured with a simple representation. G 1 was found to be less sensitive to meteorological deviations between canopy surface and measurement height and, given that data are appropriately filtered, to non-transpirational water fluxes. Uncertainties in the derived GPP and physiological within-canopy gradients and their implications for parameter estimates at leaf and ecosystem level are discussed. Our results highlight the importance of adequately considering the sources of uncertainty outlined here when EC-derived water-use efficiency is interpreted in an ecophysiological context. © 2017 John Wiley & Sons Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mathur, Anoop

A key technological issue facing the success of future Concentrating Solar Thermal Power (CSP) plants is creating an economical Thermal Energy Storage (TES) system. Current TES systems use either sensible heat in fluids such as oil, or molten salts, or use thermal stratification in a dual-media consisting of a solid and a heat-transfer fluid. However, utilizing the heat of fusion in inorganic molten salt mixtures in addition to sensible heat , as in a Phase change material (PCM)-based TES, can significantly increase the energy density of storage requiring less salt and smaller containers. A major issue that is preventing themore » commercial use of PCM-based TES is that it is difficult to discharge the latent heat stored in the PCM melt. This is because when heat is extracted, the melt solidifies onto the heat exchanger surface decreasing the heat transfer. Even a few millimeters of thickness of solid material on heat transfer surface results in a large drop in heat transfer due to the low thermal conductivity of solid PCM. Thus, to maintain the desired heat rate, the heat exchange area must be large which increases cost. This project demonstrated that the heat transfer coefficient can be increase ten-fold by using forced convection by pumping a hyper-eutectic salt mixture over specially coated heat exchanger tubes. However,only 15% of the latent heat is used against a goal of 40% resulting in a projected cost savings of only 17% against a goal of 30%. Based on the failure mode effect analysis and experience with pumping salt at near freezing point significant care must be used during operation which can increase the operating costs. Therefore, we conclude the savings are marginal to justify using this concept for PCM-TES over a two-tank TES. The report documents the specialty coatings, the composition and morphology of hypereutectic salt mixtures and the results from the experiment conducted with the active heat exchanger along with the lessons learnt during experimentation.« less

Universal energy relations and metal/ceramic interfaces

NASA Technical Reports Server (NTRS)

Smith, John R.; Schlosser, Herbert; Ferrante, John

1990-01-01

Known general relationships between pertinent variables are applied to investigate metal-ceramic interfaces. The adhesive energy is determined. The electronic exchange-correlation energy is found to be the dominant attractive term in the total energy. Results for the adhesive energy are obtained for junctions of all combinations of the low index surfaces of Al,Na, Mg, and Zn. This leads to a variety of curves, all with a single minimum of separation and equilibrium binding energy. Scaling results for 10 contacts fall closely onto a single curve, a universal energy relation for adhesion. The scaled chemisorption curves fall accurately on the same universal form that was found for adhesion. For the case of cohesion, all-first principle results are scaled and again all scaled curves for a variety of metals fall accurately on the universal form for adhesion and chemisorption. An intimate relationship between the energetics of solids and molecules is inferred.

Spatially Complete Global Spectral Surface Albedos: Value-Added Datasets Derived from Terra MODIS Land Products

NASA Technical Reports Server (NTRS)

Moody, Eric G.; King, Michael D.; Platnick, Steven; Schaaf, Crystal B.; Gao, Feng

2004-01-01

Land surface albedo is an important parameter in describing the radiative properties of the earth s surface as it represents the amount of incoming solar radiation that is reflected from the surface. The amount and type of vegetation of the surface dramatically alters the amount of radiation that is reflected; for example, croplands that contain leafy vegetation will reflect radiation very differently than blacktop associated with urban areas. In addition, since vegetation goes through a growth, or phenological, cycle, the amount of radiation that is reflected changes over the course of a year. As a result, albedo is both temporally and spatially dependant upon global location as there is a distribution of vegetated surface types and growing conditions. Land surface albedo is critical for a wide variety of earth system research projects including but not restricted to remote sensing of atmospheric aerosol and cloud properties from space, ground-based analysis of aerosol optical properties from surface-based sun/sky radiometers, biophysically-based land surface modeling of the exchange of energy, water, momentum, and carbon for various land use categories, and surface energy balance studies. These projects require proper representation of the surface albedo s spatial, spectral, and temporal variations, however, these representations are often lacking in datasets prior to the latest generation of land surface albedo products.

Trends in Effective Diffusion Coefficients for Ion-exchange Strengthening of Soda Lime Silicate Glasses

NASA Astrophysics Data System (ADS)

Karlsson, Stefan; Wondraczek, Lothar; Ali, Sharafat; Jonson, Bo

2017-04-01

Monovalent cations enable efficient ion exchange processes due to their high mobility in silicate glasses. Numerous properties can be modified in this way, e.g., mechanical, optical, electrical or chemical performance. In particular, alkali cation exchange has received significant attention, primarily with respect to introducing compressive stress into the surface region of a glass, which increases mechanical durability. However, most of the present applications rely on specifically tailored matrix compositions in which the cation mobility is enhanced. This largely excludes the major area of soda lime silicates (SLS) such as are commodity in almost all large-scale applications of glasses. Basic understanding of the relations between structural parameters and the effective diffusion coefficients may help to improve ion-exchanged SLS glass products, on the one hand in terms of obtainable strength and on the other in terms of cost. In the present paper, we discuss the trends in the effective diffusion coefficients when exchanging Na+ for various monovalent cations (K+, Cu+, Ag+, Rb+ and Cs+) by drawing relations to physico-chemical properties. Correlations of effective diffusion coefficients were found for the bond dissociation energy and the electronic cation polarizability, indicating that localization and rupture of bonds are of importance for the ion exchange rate.

Urban pavement surface temperature. Comparison of numerical and statistical approach

NASA Astrophysics Data System (ADS)

Marchetti, Mario; Khalifa, Abderrahmen; Bues, Michel; Bouilloud, Ludovic; Martin, Eric; Chancibaut, Katia

2015-04-01

The forecast of pavement surface temperature is very specific in the context of urban winter maintenance. to manage snow plowing and salting of roads. Such forecast mainly relies on numerical models based on a description of the energy balance between the atmosphere, the buildings and the pavement, with a canyon configuration. Nevertheless, there is a specific need in the physical description and the numerical implementation of the traffic in the energy flux balance. This traffic was originally considered as a constant. Many changes were performed in a numerical model to describe as accurately as possible the traffic effects on this urban energy balance, such as tires friction, pavement-air exchange coefficient, and infrared flux neat balance. Some experiments based on infrared thermography and radiometry were then conducted to quantify the effect fo traffic on urban pavement surface. Based on meteorological data, corresponding pavement temperature forecast were calculated and were compared with fiels measurements. Results indicated a good agreement between the forecast from the numerical model based on this energy balance approach. A complementary forecast approach based on principal component analysis (PCA) and partial least-square regression (PLS) was also developed, with data from thermal mapping usng infrared radiometry. The forecast of pavement surface temperature with air temperature was obtained in the specific case of urban configurtation, and considering traffic into measurements used for the statistical analysis. A comparison between results from the numerical model based on energy balance, and PCA/PLS was then conducted, indicating the advantages and limits of each approach.

Microscopic theory of exchange and dipole-exchange spin waves in magnetic thin films

NASA Astrophysics Data System (ADS)

Pereira, Joao Milton, Jr.

The aim of this work is to develop a microscopic theory of bulk and surface spin wave modes (or magnons) in thin films of some specific ordered magnetic materials, particularly antiferromagnets. Both exchange and magnetic dipole-dipole interactions are taken into account, depending on the material and the wavevector regime. First we study the dispersion relations of spin waves for situations in which the dominant interaction is the short-range exchange coupling between the magnetic sites. We begin by investigating ferromagnetic films with a cubic body centered (b.c.c.) crystal structure a surfaces corresponding to (111) crystal planes. The spin wave frequencies are calculated by a method that generalizes previous techniques used for simpler systems, which allows us to find analytical solutions. The results are then compared with recent experimental data for Ni films grown epitaxially on a W substrate. Then we investigate spin waves in antiferromagnetic systems. Calculations are made for the dispersion relations of exchange-dominated spin waves in antiferromagnetic thin films with simple cubic (s.c.) crystal structures, for three different surface orientations, namely (001), (101) and (111). The results are obtained by using a method similar to the one developed for the ferromagnetic film in the previous chapter. We calculate the effect of finite film thickness in coupling the spin wave modes localized near the two surfaces, leading to a splitting of several of the mode branches that occur in the semi-infinite limit. Another aspect that we consider is the influence, for the (101) orientation, of the direction of propagation on the spin wave frequencies, as well as the effect of non-equivalent sublattices in the (111) case. Next, we investigate the spin waves in antiferromagnetic films made of materials in which the long-range dipole-dipole interaction between the magnetic sites is included, along with the exchange coupling. In this case, we employ a Hamiltonian formalism that uses a transformation of the spin operators to creation and annihilation operators. Initially, we calculate the linear dipole-exchange spin wave spectrum, by considering only the bilinear terms in the transformed Hamiltonian. The theory is applied to antiferromagnetic films with s.c. and b.c.c. structures. The higher-order terms are later included by means of a diagrammatic perturbation technique, which allows us to obtain expressions for the damping and energy shift of the spin wave modes in b.c.c. antiferromagnetic films. Numerical results are then shown for ultrathin films of the antiferromagnet MnF2.

Exchange-Correlation Effects for Noncovalent Interactions in Density Functional Theory.

PubMed

Otero-de-la-Roza, A; DiLabio, Gino A; Johnson, Erin R

2016-07-12

In this article, we develop an understanding of how errors from exchange-correlation functionals affect the modeling of noncovalent interactions in dispersion-corrected density-functional theory. Computed CCSD(T) reference binding energies for a collection of small-molecule clusters are decomposed via a molecular many-body expansion and are used to benchmark density-functional approximations, including the effect of semilocal approximation, exact-exchange admixture, and range separation. Three sources of error are identified. Repulsion error arises from the choice of semilocal functional approximation. This error affects intermolecular repulsions and is present in all n-body exchange-repulsion energies with a sign that alternates with the order n of the interaction. Delocalization error is independent of the choice of semilocal functional but does depend on the exact exchange fraction. Delocalization error misrepresents the induction energies, leading to overbinding in all induction n-body terms, and underestimates the electrostatic contribution to the 2-body energies. Deformation error affects only monomer relaxation (deformation) energies and behaves similarly to bond-dissociation energy errors. Delocalization and deformation errors affect systems with significant intermolecular orbital interactions (e.g., hydrogen- and halogen-bonded systems), whereas repulsion error is ubiquitous. Many-body errors from the underlying exchange-correlation functional greatly exceed in general the magnitude of the many-body dispersion energy term. A functional built to accurately model noncovalent interactions must contain a dispersion correction, semilocal exchange, and correlation components that minimize the repulsion error independently and must also incorporate exact exchange in such a way that delocalization error is absent.

Evapotranspiration and surface energy balance across an agricultural-urban landscape gradient in Southern California, USA.

NASA Astrophysics Data System (ADS)

Shiflett, S. A.; Anderson, R. G.; Jenerette, D.

2014-12-01

Urbanization substantially affects energy, surface and air temperature, and hydrology due to extensive modifications in land surface properties such as vegetation, albedo, thermal capacity and soil moisture. The magnitude and direction of these alterations depends heavily on the type of urbanization that occurs. We investigated energy balance variation in a local network of agricultural and urban ecosystems using the eddy covariance method to better understand how vegetation fraction and degree of urbanization affects energy exchanges between the land surface and the atmosphere. We deployed eddy flux systems within a well-irrigated, agricultural citrus orchard, a moderately developed urban zone with a substantial amount of local vegetative cover, and an intensely developed urban zone with minimal vegetative cover and increased impervious surfaces relative to the other two sites. Latent energy (LE) fluxes in the agricultural area ranged from 7.9 ± 1.4 W m-2 (nighttime) to 168.7 ± 6.2 W m-2 (daytime) compared to 10.2 ± 3.5 W m-2 and 40.6 ± 4.1 W m-2, respectively, for the moderately developed urban area. Sensible energy (H) fluxes ranged from -9.1 ± 1.0 W m-2 (nighttime) to 119 ± 7.0 W m-2 (daytime) in the agricultural area compared to 9.6 ± 2.6 W m-2 and 134 ± 6.0 W m-2, respectively, for the moderately developed urban zone. Daytime LE is reduced with increasing urbanization; however, daily cycles of LE are less recognizable in urban areas compared to distinct daily cycles obtained above a mature citrus crop. In contrast, both daytime and nighttime H increases with increasing degree of urbanization. Reduction in vegetation and increases in impervious surfaces along an urbanization gradient leads to alterations in energy balance, which are associated with microclimate and water use changes.

Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions.

PubMed

Adamczak, Beata; Kogut, Mateusz; Czub, Jacek

2018-04-25

Although osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage by enthalpically-driven association with the protein, acting synergistically with temperature to induce unfolding. In contrast, betaine is sterically excluded from the protein surface thereby exerting entropic depletion forces that contribute to the stabilization of the native state. In fact, we find that while at low temperatures betaine slightly increases the folding free energy of Trp-cage by promoting another near-native conformation, it protects the protein against temperature-induced denaturation. This, in turn, can be attributed to enhanced exclusion of betaine at higher temperatures that arises from less attractive interactions with the protein surface.

Ocean Winds and Turbulent Air-Sea Fluxes Inferred From Remote Sensing

NASA Technical Reports Server (NTRS)

Bourassa, Mark A.; Gille, Sarah T.; Jackson, Daren L.; Roberts, J. Brent; Wick, Gary A.

2010-01-01

Air-sea turbulent fluxes determine the exchange of momentum, heat, freshwater, and gas between the atmosphere and ocean. These exchange processes are critical to a broad range of research questions spanning length scales from meters to thousands of kilometers and time scales from hours to decades. Examples are discussed (section 2). The estimation of surface turbulent fluxes from satellite is challenging and fraught with considerable errors (section 3); however, recent developments in retrievals (section 3) will greatly reduce these errors. Goals for the future observing system are summarized in section 4. Surface fluxes are defined as the rate per unit area at which something (e.g., momentum, energy, moisture, or CO Z ) is transferred across the air/sea interface. Wind- and buoyancy-driven surface fluxes are called surface turbulent fluxes because the mixing and transport are due to turbulence. Examples of nonturbulent processes are radiative fluxes (e.g., solar radiation) and precipitation (Schmitt et al., 2010). Turbulent fluxes are strongly dependent on wind speed; therefore, observations of wind speed are critical for the calculation of all turbulent surface fluxes. Wind stress, the vertical transport of horizontal momentum, also depends on wind direction. Stress is very important for many ocean processes, including upper ocean currents (Dohan and Maximenko, 2010) and deep ocean currents (Lee et al., 2010). On short time scales, this horizontal transport is usually small compared to surface fluxes. For long-term processes, transport can be very important but again is usually small compared to surface fluxes.

Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La 1.85Sr 0.15CuO 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meyer, Tricia L.; Jacobs, Ryan; Lee, Dongkyu

Oxygen defect control has long been considered an important route to functionalizing complex oxide films. However, the nature of oxygen defects in thin films is often not investigated beyond basic redox chemistry. One of the model examples for oxygen-defect studies is the layered Ruddlesden–Popper phase La 2-xSr x CuO 4-δ (LSCO), in which the superconducting transition temperature is highly sensitive to epitaxial strain. However, previous observations of strain-superconductivity coupling in LSCO thin films were mainly understood in terms of elastic contributions to mechanical buckling, with minimal consideration of kinetic or thermodynamic factors. Here, we report that the oxygen nonstoichiometry commonlymore » reported for strained cuprates is mediated by the strain-modified surface exchange kinetics, rather than reduced thermodynamic oxygen formation energies. Remarkably, tensile-strained LSCO shows nearly an order of magnitude faster oxygen exchange rate than a compressively strained film, providing a strategy for developing high-performance energy materials.« less

Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La 1.85Sr 0.15CuO 4

DOE PAGES

Meyer, Tricia L.; Jacobs, Ryan; Lee, Dongkyu; ...

2018-01-08

Oxygen defect control has long been considered an important route to functionalizing complex oxide films. However, the nature of oxygen defects in thin films is often not investigated beyond basic redox chemistry. One of the model examples for oxygen-defect studies is the layered Ruddlesden–Popper phase La 2-xSr x CuO 4-δ (LSCO), in which the superconducting transition temperature is highly sensitive to epitaxial strain. However, previous observations of strain-superconductivity coupling in LSCO thin films were mainly understood in terms of elastic contributions to mechanical buckling, with minimal consideration of kinetic or thermodynamic factors. Here, we report that the oxygen nonstoichiometry commonlymore » reported for strained cuprates is mediated by the strain-modified surface exchange kinetics, rather than reduced thermodynamic oxygen formation energies. Remarkably, tensile-strained LSCO shows nearly an order of magnitude faster oxygen exchange rate than a compressively strained film, providing a strategy for developing high-performance energy materials.« less

Back-exchange: a novel approach to quantifying oxygen diffusion and surface exchange in ambient atmospheres.

PubMed

Cooper, Samuel J; Niania, Mathew; Hoffmann, Franca; Kilner, John A

2017-05-17

A novel two-step Isotopic Exchange (IE) technique has been developed to investigate the influence of oxygen containing components of ambient air (such as H 2 O and CO 2 ) on the effective surface exchange coefficient (k*) of a common mixed ionic electronic conductor material. The two step 'back-exchange' technique was used to introduce a tracer diffusion profile, which was subsequently measured using Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS). The isotopic fraction of oxygen in a dense sample as a function of distance from the surface, before and after the second exchange step, could then be used to determine the surface exchange coefficient in each atmosphere. A new analytical solution was found to the diffusion equation in a semi-infinite domain with a variable surface exchange boundary, for the special case where D* and k* are constant for all exchange steps. This solution validated the results of a numerical, Crank-Nicolson type finite-difference simulation, which was used to extract the parameters from the experimental data. When modelling electrodes, D* and k* are important input parameters, which significantly impact performance. In this study La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF6428) was investigated and it was found that the rate of exchange was increased by around 250% in ambient air compared to high purity oxygen at the same pO 2 . The three experiments performed in this study were used to validate the back-exchange approach and show its utility.

Microscopic droplet formation and energy transport analysis of condensation on scalable superhydrophobic nanostructured copper oxide surfaces.

PubMed

Li, GuanQiu; Alhosani, Mohamed H; Yuan, ShaoJun; Liu, HaoRan; Ghaferi, Amal Al; Zhang, TieJun

2014-12-09

Utilization of nanotechnologies in condensation has been recognized as one opportunity to improve the efficiency of large-scale thermal power and desalination systems. High-performance and stable dropwise condensation in widely-used copper heat exchangers is appealing for energy and water industries. In this work, a scalable and low-cost nanofabrication approach was developed to fabricate superhydrophobic copper oxide (CuO) nanoneedle surfaces to promote dropwise condensation and even jumping-droplet condensation. By conducting systematic surface characterization and in situ environmental scanning electron microscope (ESEM) condensation experiments, we were able to probe the microscopic formation physics of droplets on irregular nanostructured surfaces. At the early stages of condensation process, the interfacial surface tensions at the edge of CuO nanoneedles were found to influence both the local energy barriers for microdroplet growth and the advancing contact angles when droplets undergo depinning. Local surface roughness also has a significant impact on the volume of the condensate within the nanostructures and overall heat transfer from the vapor to substrate. Both our theoretical analysis and in situ ESEM experiments have revealed that the liquid condensate within the nanostructures determines the amount of the work of adhesion and kinetic energy associated with droplet coalescence and jumping. Local and global droplet growth models were also proposed to predict how the microdroplet morphology within nanostructures affects the heat transfer performance of early-stage condensation. Our quantitative analysis of microdroplet formation and growth within irregular nanostructures provides the insight to guide the anodization-based nanofabrication for enhancing dropwise and jumping-droplet condensation performance.

Influence of Soil Heterogeneity on Mesoscale Land Surface Fluxes During Washita '92

NASA Technical Reports Server (NTRS)

Jasinski, Michael F.; Jin, Hao

1998-01-01

The influence of soil heterogeneity on the partitioning of mesoscale land surface energy fluxes at diurnal time scales is investigated over a 10(exp 6) sq km domain centered on the Little Washita Basin, Oklahoma, for the period June 10 - 18, 1992. The sensitivity study is carried out using MM5/PLACE, the Penn State/NCAR MM5 model enhanced with the Parameterization for Land-Atmosphere-Cloud Exchange or PLACE. PLACE is a one-dimensional land surface model possessing detailed plant and soil water physics algorithms, multiple soil layers, and the capacity to model subgrid heterogeneity. A series of 12-hour simulations were conducted with identical atmospheric initialization and land surface characterization but with different initial soil moisture and texture. A comparison then was made of the simulated land surface energy flux fields, the partitioning of net radiation into latent and sensible heat, and the soil moisture fields. Results indicate that heterogeneity in both soil moisture and texture affects the spatial distribution and partitioning of mesoscale energy balance. Spatial averaging results in an overprediction of latent heat flux, and an underestimation of sensible heat flux. In addition to the primary focus on the partitioning of the land surface energy, the modeling effort provided an opportunity to examine the issue of initializing the soil moisture fields for coupled three-dimensional models. For the present case, the initial soil moisture and temperature were determined from off-line modeling using PLACE at each grid box, driven with a combination of observed and assimilated data fields.

A radiometric model of an earth radiation budget radiometer optical system with diffuse-specular surfaces

NASA Technical Reports Server (NTRS)

Luther, M. R.

1981-01-01

The Earth Radiation Budget Experiment (ERBE) is to fly on NASA's Earth Radiation Budget Satellite (ERBS) and on NOAA F and NOAA G. Large spatial scale earth energy budget data will be derived primarily from measurements made by the ERBE nonscanning instrument (ERBE-NS). A description is given of a mathematical model capable of simulating the radiometric response of any of the ERBE-NS earth viewing channels. The model uses a Monte Carlo method to accurately account for directional distributions of emission and reflection from optical surfaces which are neither strictly diffuse nor strictly specular. The model computes radiation exchange factors among optical system components, and determines the distribution in the optical system of energy from an outside source. Attention is also given to an approach for implementing the model and results obtained from the implementation.

Surface spin-electron acoustic waves in magnetically ordered metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreev, Pavel A., E-mail: andreevpa@physics.msu.ru; Kuz'menkov, L. S., E-mail: lsk@phys.msu.ru

2016-05-09

Degenerate plasmas with motionless ions show existence of three surface waves: the Langmuir wave, the electromagnetic wave, and the zeroth sound. Applying the separated spin evolution quantum hydrodynamics to half-space plasma, we demonstrate the existence of the surface spin-electron acoustic wave (SSEAW). We study dispersion of the SSEAW. We show that there is hybridization between the surface Langmuir wave and the SSEAW at rather small spin polarization. In the hybridization area, the dispersion branches are located close to each other. In this area, there is a strong interaction between these waves leading to the energy exchange. Consequently, generating the Langmuirmore » waves with the frequencies close to hybridization area we can generate the SSEAWs. Thus, we report a method of creation of the spin-electron acoustic waves.« less

A study of water electrolysis using ionic polymer-metal composite for solar energy storage

NASA Astrophysics Data System (ADS)

Keow, Alicia; Chen, Zheng

2017-04-01

Hydrogen gas can be harvested via the electrolysis of water. The gas is then fed into a proton exchange membrane fuel cell (PEMFC) to produce electricity with clean emission. Ionic polymer-metal composite (IPMC), which is made from electroplating a proton-conductive polymer film called Nafion encourages ion migration and dissociation of water under application of external voltage. This property has been proven to be able to act as catalyst for the electrolysis of pure water. This renewable energy system is inspired by photosynthesis. By using solar panels to gather sunlight as the source of energy, the generation of electricity required to activate the IPMC electrolyser is acquired. The hydrogen gas is collected as storable fuel and can be converted back into energy using a commercial fuel cell. The goal of this research is to create a round-trip energy efficient system which can harvest solar energy, store them in the form of hydrogen gas and convert the stored hydrogen back to electricity through the use of fuel cell with minimal overall losses. The effect of increasing the surface area of contact is explored through etching of the polymer electrolyte membrane (PEM) with argon plasma or manually sanding the surface and how it affects the increase of energy conversion efficiency of the electrolyser. In addition, the relationship between temperature and the IPMC is studied. Experimental results demonstrated that increases in temperature of water and changes in surface area contact correlate with gas generation.

Information Exchange of the Atomic Energy Society of Japan with Nuclear Societies Worldwide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masao Hori; Yasushi Tomita

2000-06-04

This paper describes committees of the Atomic Energy Society of Japan (AESJ) related to information exchange, AESJ publications, AESJ Internet applications, and means for future information exchange between nuclear societies.

A Passive Microwave L-Band Boreal Forest Freeze/Thaw and Vegetation Phenology Study

NASA Astrophysics Data System (ADS)

Roy, A.; Sonnentag, O.; Pappas, C.; Mavrovic, A.; Royer, A.; Berg, A. A.; Rowlandson, T. L.; Lemay, J.; Helgason, W.; Barr, A.; Black, T. A.; Derksen, C.; Toose, P.

2016-12-01

The boreal forest is the second largest land biome in the world and thus plays a major role in the global and regional climate systems. The extent, timing and duration of seasonal freeze/thaw (F/T) state influences vegetation developmental stages (phenology) and, consequently, constitute an important control on how boreal forest ecosystems exchange carbon, water and energy with the atmosphere. The effective retrieval of seasonal F/T state from L-Band radiometry was demonstrated using satellite mission. However, disentangling the seasonally differing contributions from forest overstory and understory vegetation, and the soil surface to the satellite signal remains challenging. Here we present initial results from a radiometer field campaign to improve our understanding of the L-Band derived boreal forest F/T signal and vegetation phenology. Two L-Band surface-based radiometers (SBR) are installed on a micrometeorological tower at the Southern Old Black Spruce site in central Saskatchewan over the 2016-2017 F/T season. One radiometer unit is installed on the flux tower so it views forest including all overstory and understory vegetation and the moss-covered ground surface. A second radiometer unit is installed within the boreal forest overstory, viewing the understory and the ground surface. The objectives of our study are (i) to disentangle the L-Band F/T signal contribution of boreal forest overstory from the understory and ground surface, (ii) to link the L-Band F/T signal to related boreal forest structural and functional characteristics, and (iii) to investigate the use of the L-Band signal to characterize boreal forest carbon, water and energy fluxes. The SBR observations above and within the forest canopy are used to retrieve the transmissivity (γ) and the scattering albedo (ω), two parameters that describe the emission of the forest canopy though the F/T season. These two forest parameters are compared with boreal forest structural and functional characteristics including eddy-covariance measurements of carbon dioxide, water and energy exchanges, sap flux density measurements of tree-level water dynamics, L-Band tree permittivity and temperature. The study will lead to improved monitoring of soil F/T and vegetation phenology at the boreal forest-scale from satellite L-Band observations.

NO oxidation on Zeolite Supported Cu Catalysts: Formation and Reactivity of Surface Nitrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Hai-Ying; Wei, Zhehao; Kollar, Marton

2016-04-18

The comparative activities of a small-pore Cu-CHA and a large-pore Cu-BEA catalyst for the selective catalytic reduction (SCR) of NOx with NH3, and for the oxidation of NO to NO2 and the subsequent formation of surface nitrates were investigated. Although both catalysts are highly active in SCR reactions, they exhibit very low NO oxidation activity. Furthermore, Cu-CHA is even less active than Cu-BEA in catalyzing NO oxidation but is clearly more active for SCR reactions. Temperature-programed desorption (TPD) experiments following the adsorption of (NO2 + NO + O2) with different NO2:NO ratios reveal that the poor NO oxidation activity ofmore » the two catalysts is not due to the formation of stable surface nitrates. On the contrary, NO is found to reduce and decompose the surface nitrates on both catalysts. To monitor the reaction pathways, isotope exchange experiments were conducted by using 15NO to react with 14N-nitrate covered catalyst surfaces. The evolution of FTIR spectra during the isotope exchange process demonstrates that 14N-nitrates are simply displaced with no formation of 15N-nitrates on the Cu-CHA sample, which is clearly different from that observed on the Cu-BEA sample where formation of 15N-nitrates is apparent. The results suggest that the formal oxidation state of N during the NO oxidation on Cu-CHA mainly proceeds from its original +2 to a +3 oxidation state, whereas reaching a higher oxidation state for N, such as +4 or +5, is possible on Cu-BEA. The authors at PNNL gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle.« less

Large exchange bias effect in NiFe2O4/CoO nanocomposites

NASA Astrophysics Data System (ADS)

Mohan, Rajendra; Prasad Ghosh, Mritunjoy; Mukherjee, Samrat

2018-03-01

In this work, we report the exchange bias effect of NiFe2O4/CoO nanocomposites, synthesized via chemical co-precipitation method. Four samples of different particle size ranging from 4 nm to 31 nm were prepared with the annealing temperature varying from 200 °C to 800 °C. X-ray diffraction analysis of all the samples confirmed the presence of cubic spinel phase of Nickel ferrite along with CoO phase without trace of any impurity. Sizes of the particles were studied from transmission electron micrographs and were found to be in agreement with those estimated from x-ray diffraction. Field cooled (FC) hysteresis loops at 5 K revealed an exchange bias (HE) of 2.2 kOe for the sample heated at 200 °C which decreased with the increase of particle size. Exchange bias expectedly vanished at 300 K due to high thermal energy (kBT) and low effective surface anisotropy. M-T curves revealed a blocking temperature of 135 K for the sample with smaller particle size.

Magnetism in thin transition metal alloys

NASA Astrophysics Data System (ADS)

Janke-Gilman, Nathaniel; Reade

Magnetic linear dichroism measurements allowed us to measure atomic moments and spin order in alloy magnetic systems with chemical specificity and surface sensitivity. The width of the dichroism spectrum is a measure of the atomic moment via the local exchange, while the dichroism amplitude is a measure of the elemental contribution to magnetic order in the alloy via the dipole selection rules. A novel method has been introduced to systematically determine the dichroism width and amplitude. Changing magnetic moments have been tracked with changing alloy composition, along with changes in the magnetic easy axis and Curie temperature. Measurements have been made of the bandstructure and band topology near the Fermi energy. Well defined spin and k states are selected using high energy and k resolution. The 'Stoner gap' in d bands near the Fermi energy is equal to the minimum energy spin-flip excitation available to d electrons in particular symmetry states. The size and shape of the sp band Fermi surface in momentum space determines the periodicity of oscillatory magnetic coupling. The exchange splitting in the sp bands is one measure of changing magnetization in a magnetic alloy, while the spin dependent mean free path is the inverse of the band width dk. The strong variation of these effects from one magnetic impurity to another supports the concept of magnetic impurity doping in magnetoelectronic devices. When the thickness of a magnetic system is sufficiently reduced, the finite size effect leads to reduction in the critical temperature Tc with decreasing thickness n according to the power law 1 - Tc(n)/Tc(bulk) = b n^lambda.Deviations from this power law have been observed by many authors in the ultrathin film limit (2--3 monolayers or less). We have shown that these deviations from power law behavior arise when the film thickness becomes less than the mean range of spin-spin interactions in the magnetic film, at which point the reduced surface free energy term dominates. The quantity b provides a measure of this range of spin-spin interactions. The range of magnetic interactions scales with the mean free path of minority spins.

Combining super-ensembles and statistical emulation to improve a regional climate and vegetation model

NASA Astrophysics Data System (ADS)

Hawkins, L. R.; Rupp, D. E.; Li, S.; Sarah, S.; McNeall, D. J.; Mote, P.; Betts, R. A.; Wallom, D.

2017-12-01

Changing regional patterns of surface temperature, precipitation, and humidity may cause ecosystem-scale changes in vegetation, altering the distribution of trees, shrubs, and grasses. A changing vegetation distribution, in turn, alters the albedo, latent heat flux, and carbon exchanged with the atmosphere with resulting feedbacks onto the regional climate. However, a wide range of earth-system processes that affect the carbon, energy, and hydrologic cycles occur at sub grid scales in climate models and must be parameterized. The appropriate parameter values in such parameterizations are often poorly constrained, leading to uncertainty in predictions of how the ecosystem will respond to changes in forcing. To better understand the sensitivity of regional climate to parameter selection and to improve regional climate and vegetation simulations, we used a large perturbed physics ensemble and a suite of statistical emulators. We dynamically downscaled a super-ensemble (multiple parameter sets and multiple initial conditions) of global climate simulations using a 25-km resolution regional climate model HadRM3p with the land-surface scheme MOSES2 and dynamic vegetation module TRIFFID. We simultaneously perturbed land surface parameters relating to the exchange of carbon, water, and energy between the land surface and atmosphere in a large super-ensemble of regional climate simulations over the western US. Statistical emulation was used as a computationally cost-effective tool to explore uncertainties in interactions. Regions of parameter space that did not satisfy observational constraints were eliminated and an ensemble of parameter sets that reduce regional biases and span a range of plausible interactions among earth system processes were selected. This study demonstrated that by combining super-ensemble simulations with statistical emulation, simulations of regional climate could be improved while simultaneously accounting for a range of plausible land-atmosphere feedback strengths.

Applications of the Atmosphere-Land Exchange Inverse (ALEXI) Model and Highlights of Current Projects

NASA Astrophysics Data System (ADS)

Hain, C.; Mecikalski, J. R.; Schultz, L. A.

2009-12-01

The Atmosphere-Land Exchange Inverse (ALEXI) model was developed as an auxiliary means for estimating surface fluxes over large regions primarily using remote-sensing data. The model is unique in that no information regarding antecedent precipitation or moisture storage capacity is required - the surface moisture status is deduced from a radiometric temperature change signal. ALEXI uses the available water fraction (fAW) as a proxy for soil moisture conditions. Combining fAW with ALEXI’s ability to provide valuable information about the partitioning of the surface energy budget, which can dictated largely by soil moisture conditions, accommodates the retrieval of an average fAW from the surface to the rooting depth of the active vegetation. Using this approach has many advantages over traditional energy flux and soil moisture measurements (towers with limited range and large monetary/personnel costs) or approximation methods (parametrization of the relationship between available water and soil moisture) in that data is available both spatially and temporal over a large, non-homogeneous, sometimes densely vegetated area. Being satellite based, the model can be run anywhere thermal infrared satellite information is available. The current ALEXI climatology dates back to March 2000 and covers the continental U.S. Examples of projects underway using the ALEXI soil moisture retrieval tools include the Southern Florida Water Management Project; NASA’s Project Nile, which proposes to acquire hydrological information for the water management in the Nile River basin; and a USDA pro ject to expand the ALEXI framework to include Europe and parts of northern Africa using data from the European geostationary satellites, specifically the Meteosat Second Generation (MSG) Series.

Laboratory studies on low-energy electron penetration depths into amorphous ice - consequence to astrobiology on icy surfaces

NASA Astrophysics Data System (ADS)

Gudipati, M. S.; Li, I.; Lignell, A. A.

2009-12-01

Penetration of electrons through icy surfaces plays an important role in radiation processing of solar system icy bodies. However, to date, there is no quantitative data available on the penetration depths of electrons through cryogenic water-ices. Penetration of high-energy incident electrons also results in the in-situ formation of secondary low-energy electrons, such as on the surface of Europa (Herring-Captain et al., 2005; Johnson et al., 2004). Low-energy electrons can also be produced through photoionization process such as on comet surfaces, or through bombardment by solar wind on icy surfaces (Bodewits et al., 2004). Present models use the laboratory penetration data of high-energy (>10 keV) electrons through silicon as a proxy for the ice (Cooper et al., 2001), normalized by the density of the medium. So far no laboratory studies have been conducted that deal with the penetration of electrons through amorphous or crystalline ices. In order to address this issue, we adopted a new experimental strategy by using aromatic molecules as probes. To begin with, we carried out systematic studies on the penetration depths of low-energy electrons (5 eV - 2 keV) through amorphous ice films of defined thickness at cryogenic temperatures (5 - 30 K). The results of these experiments will be analyzed and their relevance to survival of organic material on solar system icy surfaces will be presented. References: Bodewits, D., et al., 2004. X-ray and Far-Ultraviolet emission from comets: Relevant charge exchange processes. Physica Scripta. 70, C17-C20. Cooper, J. F., et al., 2001. Energetic ion and electron irradiation of the icy Galilean satellites. Icarus. 149, 133-159. Herring-Captain, J., et al., 2005. Low-energy (5-250 eV) electron-stimulated desorption of H+, H2+, and H+(H2O)nfrom low-temperature water ice surfaces. Physical Review B. 72, 035431-10. Johnson, R. E., et al., Radiation Effects on the Surfaces of the Galilean Satellites. In: F. Bagenal, et al., Eds.), Jupiter - The Planet, Satellites and Magnetosphere. Cambridge University Press, 2004, pp. 485-512.

Pressure Dependence of Insulator-Insulator Contact Charging

NASA Technical Reports Server (NTRS)

Hogue, Michael D.

2005-01-01

The mechanism of insulator-insulator triboelectric (contact) charging is being studied by the Electrostatics and Surface Physics Laboratory at KSC. The hypothesis that surface ion exchange is the primary mechanism is being tested experimentally. A two-phase model based on a small partial pressure of singly charged ions in an ambient ideal gas in equilibrium with a submonolayer adsorbed film will provide predictions about charging as a function Of ion mass, pressure, temperature, and surface adsorption energy. Interactions between ions will be considered in terms of coulombic and screened potential energies. This work is yielding better understanding of the triboelectrification of insulators, which is an important problem in. space exploration technology. The work is also relevant to important industrial processes such as xerography and the application of paints and coatings. Determining a better understanding of the fundamental mechanism of insulator-insulator triboelectrification will hopefully lead to better means of eliminating or at least mitigating its hazards and enhancing its useful applications.

Shifting Surface Currents in the Northern North Atlantic Ocean

NASA Technical Reports Server (NTRS)

Hakkinen, Sirpa; Rhines, Peter B.

2007-01-01

Analysis of surface drifter tracks in the North Atlantic Ocean from the time period 1990 to 2006 provides the first evidence that the Gulf Stream waters can have direct pathways to the Nordic Seas. Prior to 2000, the drifters entering the channels leading to the Nordic Seas originated in the western and central subpolar region. Since 2001 several paths from the western subtropics have been present in the drifter tracks leading to the Rockall Trough through which the most saline North Atlantic Waters pass to the Nordic Seas. Eddy kinetic energy from altimetry shows also the increased energy along the same paths as the drifters, These near surface changes have taken effect while the altimetry shows a continual weakening of the subpolar gyre. These findings highlight the changes in the vertical structure of the northern North Atlantic Ocean, its dynamics and exchanges with the higher latitudes, and show how pathways of the thermohaline circulation can open up and maintain or increase its intensity even as the basin-wide circulation spins down.

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 4 2014-01-01 2014-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 4 2012-01-01 2012-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

10 CFR 590.209 - Exchanges by displacement.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 4 2013-01-01 2013-01-01 false Exchanges by displacement. 590.209 Section 590.209 Energy... Natural Gas § 590.209 Exchanges by displacement. Any importer of natural gas may enter into an exchange by displacement agreement without the prior authorization of the Assistant Secretary when the net effect of the...

Long range ferromagnetism in (Zn, Mn, Li)Se with competition between double exchange and p-d exchange

NASA Astrophysics Data System (ADS)

Zhu, Y.; Liu, T.; Zhang, X. Y.; Pan, Y. F.; Wei, X. Y.; Ma, C. L.; Shi, D. N.; Fan, J. Y.

2017-04-01

In this paper, we elucidate the mechanism for Li co-dopant induced enhancement of the ferromagnetism in 2 × 2 × 2 and 3 × 3 × 3 cubic (Zn, Mn)Se using density functional calculations. The doping atoms tend to congregate together according to the ferromagnetic (FM) energy. All configurations are strongly FM ones due to double exchange (DE) and p-d exchange (PE). DE and PE are shown in the partial density of states. The hole is uniformly distributed in the cubic (Zn, Mn, Li)Se, and it is the one and only parameter to decide the exchange energy, when impurity atoms stay further away from each other. The average exchange energy of these configurations is considered to be a function of the square root of the hole concentration. The fitting data to a polynomial function shows that DE and PE have roles of similar importance in the exchange energy.

Dynamic behaviour of interphases and its implication on high-energy-density cathode materials in lithium-ion batteries

PubMed Central

Li, Wangda; Dolocan, Andrei; Oh, Pilgun; Celio, Hugo; Park, Suhyeon; Cho, Jaephil; Manthiram, Arumugam

2017-01-01

Undesired electrode–electrolyte interactions prevent the use of many high-energy-density cathode materials in practical lithium-ion batteries. Efforts to address their limited service life have predominantly focused on the active electrode materials and electrolytes. Here an advanced three-dimensional chemical and imaging analysis on a model material, the nickel-rich layered lithium transition-metal oxide, reveals the dynamic behaviour of cathode interphases driven by conductive carbon additives (carbon black) in a common nonaqueous electrolyte. Region-of-interest sensitive secondary-ion mass spectrometry shows that a cathode-electrolyte interphase, initially formed on carbon black with no electrochemical bias applied, readily passivates the cathode particles through mutual exchange of surface species. By tuning the interphase thickness, we demonstrate its robustness in suppressing the deterioration of the electrode/electrolyte interface during high-voltage cell operation. Our results provide insights on the formation and evolution of cathode interphases, facilitating development of in situ surface protection on high-energy-density cathode materials in lithium-based batteries. PMID:28443608

Plasmon tsunamis on metallic nanoclusters.

PubMed

Lucas, A A; Sunjic, M

2012-03-14

A model is constructed to describe inelastic scattering events accompanying electron capture by a highly charged ion flying by a metallic nanosphere. The electronic energy liberated by an electron leaving the Fermi level of the metal and dropping into a deep Rydberg state of the ion is used to increase the ion kinetic energy and, simultaneously, to excite multiple surface plasmons around the positively charged hole left behind on the metal sphere. This tsunami-like phenomenon manifests itself as periodic oscillations in the kinetic energy gain spectrum of the ion. The theory developed here extends our previous treatment (Lucas et al 2011 New J. Phys. 13 013034) of the Ar(q+)/C(60) charge exchange system. We provide an analysis of how the individual multipolar surface plasmons of the metallic sphere contribute to the formation of the oscillatory gain spectrum. Gain spectra showing characteristic, tsunami-like oscillations are simulated for Ar(15+) ions capturing one electron in distant collisions with Al and Na nanoclusters.

Dynamic behaviour of interphases and its implication on high-energy-density cathode materials in lithium-ion batteries

NASA Astrophysics Data System (ADS)

Li, Wangda; Dolocan, Andrei; Oh, Pilgun; Celio, Hugo; Park, Suhyeon; Cho, Jaephil; Manthiram, Arumugam

2017-04-01

Undesired electrode-electrolyte interactions prevent the use of many high-energy-density cathode materials in practical lithium-ion batteries. Efforts to address their limited service life have predominantly focused on the active electrode materials and electrolytes. Here an advanced three-dimensional chemical and imaging analysis on a model material, the nickel-rich layered lithium transition-metal oxide, reveals the dynamic behaviour of cathode interphases driven by conductive carbon additives (carbon black) in a common nonaqueous electrolyte. Region-of-interest sensitive secondary-ion mass spectrometry shows that a cathode-electrolyte interphase, initially formed on carbon black with no electrochemical bias applied, readily passivates the cathode particles through mutual exchange of surface species. By tuning the interphase thickness, we demonstrate its robustness in suppressing the deterioration of the electrode/electrolyte interface during high-voltage cell operation. Our results provide insights on the formation and evolution of cathode interphases, facilitating development of in situ surface protection on high-energy-density cathode materials in lithium-based batteries.

Interface induced ferromagnetism in topological insulator above room temperature

NASA Astrophysics Data System (ADS)

Tang, Chi; Chang, Cui-Zu; Liu, Yawen; Chen, Tingyong; Moodera, Jagadeesh; Shi, Jing

The quantum anomalous Hall effect (QAHE) observed in magnetic topological insulators (TI), an outcome of time reversal symmetry broken surface states, exhibits many exotic properties. However, a major obstacle towards high temperature QAHE is the low Curie temperature in the disordered magnetically doped TI systems. Here we report a study on heterostructures of TI and magnetic insulator in which the magnetic insulator, namely thulium iron garnet or TIG, has perpendicular magnetic anisotropy. At the TIG/TI interface, TIG magnetizes the surface states of the TI film by exchange coupling, as revealed by the anomalous Hall effect (AHE). We demonstrate that squared AHE hysteresis loops persist well above room temperature. The interface proximity induced high-temperature ferromagnetism in topological insulators opens up new possibilities for the realization of QAHE at high temperatures. This work was supported as part of the SHINES, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # SC0012670.

Localized surface plasmon mediated energy transfer in the vicinity of core-shell nanoparticle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shishodia, Manmohan Singh, E-mail: manmohan@gbu.ac.in; Juneja, Soniya

2016-05-28

Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. Themore » theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.« less

Ferromagnetic properties of manganese doped iron silicide

NASA Astrophysics Data System (ADS)

Ruiz-Reyes, Angel; Fonseca, Luis F.; Sabirianov, Renat

We report the synthesis of high quality Iron silicide (FeSi) nanowires via Chemical Vapor Deposition (CVD). The materials exhibits excellent magnetic response at room temperature, especially when doped with manganese showing values of 2.0 X 10-04 emu for the FexMnySi nanowires. SEM and TEM characterization indicates that the synthesized nanowires have a diameter of approximately 80nm. MFM measurements present a clear description of the magnetic domains when the nanowires are doped with manganese. Electron Diffraction and XRD measurements confirms that the nanowires are single crystal forming a simple cubic structure with space group P213. First-principle calculations were performed on (111) FeSi surface using the Vienna ab initio simulation package (VASP). The exchange correlations were treated under the Ceperley-Alder (CA) local density approximation (LDA). The Brillouin Zone was sampled with 8x8x1 k-point grid. A total magnetic moment of about 10 μB was obtained for three different surface configuration in which the Iron atom nearest to the surface present the higher magnetization. To study the effect of Mn doping, Fe atom was replaced for a Mn. Stronger magnetization is presented when the Mn atom is close to the surface. The exchange coupling constant have been evaluated calculating the energy difference between the ferromagnetic and anti-ferromagnetic configurations.

Observation of inhibited electron-ion coupling in strongly heated graphite

PubMed Central

White, T. G.; Vorberger, J.; Brown, C. R. D.; Crowley, B. J. B.; Davis, P.; Glenzer, S. H.; Harris, J. W. O.; Hochhaus, D. C.; Le Pape, S.; Ma, T.; Murphy, C. D.; Neumayer, P.; Pattison, L. K.; Richardson, S.; Gericke, D. O.; Gregori, G.

2012-01-01

Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures (Tele≠Tion) allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent studies on low-temperature laser-heated graphite suggest a complex energy exchange when compared to other materials. To avoid problems related to surface preparation, crystal quality and poor understanding of the energy deposition and transport mechanisms, we apply a different energy deposition mechanism, via laser-accelerated protons, to isochorically and non-radiatively heat macroscopic graphite samples up to temperatures close to the melting threshold. Using time-resolved x ray diffraction, we show clear evidence of a very small electron-ion energy transfer, yielding approximately three times longer relaxation times than previously reported. This is indicative of the existence of an energy transfer bottleneck in non-equilibrium warm dense matter. PMID:23189238

Effects of leaf area index on the coupling between water table, land surface energy fluxes, and planetary boundary layer at the regional scale

NASA Astrophysics Data System (ADS)

Lu, Y.; Rihani, J.; Langensiepen, M.; Simmer, C.

2013-12-01

Vegetation plays an important role in the exchange of moisture and energy at the land surface. Previous studies indicate that vegetation increases the complexity of the feedbacks between the atmosphere and subsurface through processes such as interception, root water uptake, leaf surface evaporation, and transpiration. Vegetation cover can affect not only the interaction between water table depth and energy fluxes, but also the development of the planetary boundary layer. Leaf Area Index (LAI) is shown to be a major factor influencing these interactions. In this work, we investigate the sensitivity of water table, surface energy fluxes, and atmospheric boundary layer interactions to LAI as a model input. We particularly focus on the role LAI plays on the location and extent of transition zones of strongest coupling and how this role changes over seasonal timescales for a real catchment. The Terrestrial System Modelling Platform (TerrSysMP), developed within the Transregional Collaborative Research Centre 32 (TR32), is used in this study. TerrSysMP consists of the variably saturated groundwater model ParFlow, the land surface model Community Land Model (CLM), and the regional climate and weather forecast model COSMO (COnsortium for Small-scale Modeling). The sensitivity analysis is performed over a range of LAI values for different vegetation types as extracted from the Moderate Resolution Imaging Spectroradiometer (MODIS) dataset for the Rur catchment in Germany. In the first part of this work, effects of vegetation structure on land surface energy fluxes and their connection to water table dynamics are studied using the stand-alone CLM and the coupled subsurface-surface components of TerrSysMP (ParFlow-CLM), respectively. The interconnection between LAI and transition zones of strongest coupling are investigated and analyzed through a subsequent set of subsurface-surface-atmosphere coupled simulations implementing the full TerrSysMP model system.

Water dissociative adsorption on NiO(111): Energetics and structure of the hydroxylated surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Wei; Bajdich, Michal; Carey, Spencer

The energetics of the reactions of water with metal oxide surfaces are of tremendous interest for catalysis, electrocatalysis, and geochemistry, yet the energy for the dissociative adsorption of water was only previously measured on one well-defined oxide surface, iron oxide. In the present paper, the enthalpy of the dissociative adsorption of water is measured on NiO(111)-2 × 2 at 300 K using single-crystal adsorption calorimetry. The differential heat of dissociative adsorption decreases with coverage from 170 to 117 kJ/mol in the first 0.25 ML of coverage. Water adsorbs molecularly on top of that, with a heat of ~92 kJ/mol. Densitymore » functional theory (DFT) calculations reproduce the measured energies well (all within 17 kJ/mol) and provide insight into the atomic-level structure of the surfaces studied experimentally. They show that the oxygen-terminated O-octo(2 × 2) structure is the most stable NiO(111)-2 × 2 termination and gives reaction energies with water that are more consistent with the calorimetry results than the metal-terminated surface. They show that water adsorbs dissociatively on this (2 × 2)-O-octo surface to produce a hydroxyl-covered surface with a heat of adsorption of 171 ± 5 kJ/mol in the low-coverage limit (very close to 170 kJ/mol experimentally) and an integral heat that decreases by 14 kJ/mol up to saturation (compared to ~30 kJ/mol experimentally). As a result, sensitivity of this reaction’s energy to choice of DFT method is tested using a variety of different exchange correlation functionals, including HSE06, and found to be quite weak.« less

Water dissociative adsorption on NiO(111): Energetics and structure of the hydroxylated surface

DOE PAGES

Zhao, Wei; Bajdich, Michal; Carey, Spencer; ...

2016-09-19

The energetics of the reactions of water with metal oxide surfaces are of tremendous interest for catalysis, electrocatalysis, and geochemistry, yet the energy for the dissociative adsorption of water was only previously measured on one well-defined oxide surface, iron oxide. In the present paper, the enthalpy of the dissociative adsorption of water is measured on NiO(111)-2 × 2 at 300 K using single-crystal adsorption calorimetry. The differential heat of dissociative adsorption decreases with coverage from 170 to 117 kJ/mol in the first 0.25 ML of coverage. Water adsorbs molecularly on top of that, with a heat of ~92 kJ/mol. Densitymore » functional theory (DFT) calculations reproduce the measured energies well (all within 17 kJ/mol) and provide insight into the atomic-level structure of the surfaces studied experimentally. They show that the oxygen-terminated O-octo(2 × 2) structure is the most stable NiO(111)-2 × 2 termination and gives reaction energies with water that are more consistent with the calorimetry results than the metal-terminated surface. They show that water adsorbs dissociatively on this (2 × 2)-O-octo surface to produce a hydroxyl-covered surface with a heat of adsorption of 171 ± 5 kJ/mol in the low-coverage limit (very close to 170 kJ/mol experimentally) and an integral heat that decreases by 14 kJ/mol up to saturation (compared to ~30 kJ/mol experimentally). As a result, sensitivity of this reaction’s energy to choice of DFT method is tested using a variety of different exchange correlation functionals, including HSE06, and found to be quite weak.« less

Surface chemistry of oxygen on aluminum--Performance of the density functionals: PBE, PBE0, M06, and M06-L.

PubMed

Lousada, Cláudio M; Korzhavyi, Pavel A

2016-04-05

We investigated the performance of the density functional theory (DFT) functionals PBE, PBE0, M06, and M06-L for describing the molecular and dissociative adsorption of O2 onto pure and doped Al(111) surfaces. Adsorption of O2 was studied at the perfect Al(111) surface and compared with the case where an additional Al atom was present as an adatom. Additionally, we studied how these functionals perform when different dopants are present at the Al(111) surface in two distinct geometries: as an adatom or as a substitutional atom replacing an Al atom. The performance of the different functionals is greatly affected by the surface geometry. The inclusion of Hartree-Fock exchange in the functional leads to slight differences in adsorption energies for molecular adsorption of O2 . These differences become very pronounced for dissociative adsorption, with the hybrids PBE0 and M06 predicting more exergonic adsorption than PBE and M06-L. Furthermore, PBE0 and M06 predicted trends in adsorption energies for defective and perfect surfaces which are in line with the experimental knowledge of the effects of surface defects in adsorption energies. The predictions of the non-hybrids PBE and M06-L point in the opposite direction. The analysis of the contributions of the van der Waals (vdW) forces to the adsorption energies reveals that the PBE and PBE0 functionals have similar difficulties in describing vdW interactions for molecular adsorption of O2 while the M06 functional can give a description of these forces with an accuracy which is at least similar to that of the correction of the D3 type. © 2015 Wiley Periodicals, Inc.

Effect of water depth and water velocity upon the surfacing frequency of the bimodally respiring freshwater turtle, Rheodytes leukops.

PubMed

Gordos, Matthew A; Franklin, Craig E; Limpus, Colin J

2004-08-01

This study examines the effect of increasing water depth and water velocity upon the surfacing behaviour of the bimodally respiring turtle, Rheodytes leukops. Surfacing frequency was recorded for R. leukops at varying water depths (50, 100, 150 cm) and water velocities (5, 15, 30 cm s(-1)) during independent trials to provide an indirect cost-benefit analysis of aquatic versus pulmonary respiration. With increasing water velocity, R. leukops decreased its surfacing frequency twentyfold, thus suggesting a heightened reliance upon aquatic gas exchange. An elevated reliance upon aquatic respiration, which presumably translates into a decreased air-breathing frequency, may be metabolically more efficient for R. leukops compared to the expenditure (i.e. time and energy) associated with air-breathing within fast-flowing riffle zones. Additionally, R. leukops at higher water velocities preferentially selected low-velocity microhabitats, presumably to avoid the metabolic expenditure associated with high water flow. Alternatively, increasing water depth had no effect upon the surfacing frequency of R. leukops, suggesting little to no change in the respiratory partitioning of the species across treatment settings. Routinely long dives (>90 min) recorded for R. leukops indicate a high reliance upon aquatic O2 uptake regardless of water depth. Moreover, metabolic and temporal costs attributed to pulmonary gas exchange within a pool-like environment were likely minimal for R. leukops, irrespective of water depth.

La and Al co-doped CaMnO3 perovskite oxides: From interplay of surface properties to anion exchange membrane fuel cell performance

NASA Astrophysics Data System (ADS)

Dzara, Michael J.; Christ, Jason M.; Joghee, Prabhuram; Ngo, Chilan; Cadigan, Christopher A.; Bender, Guido; Richards, Ryan M.; O'Hayre, Ryan; Pylypenko, Svitlana

2018-01-01

This work reports the first account of perovskite oxide and carbon composite oxygen reduction reaction (ORR) catalysts integrated into anion exchange membrane fuel cells (AEMFCs). Perovskite oxides with a theoretical stoichiometry of Ca0.9La0.1Al0.1Mn0.9O3-δ are synthesized by an aerogel method and calcined at various temperatures, resulting in a set of materials with varied surface chemistry and surface area. Material composition is evaluated by X-ray diffraction, energy dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. The perovskite oxide calcined at 800 °C shows the importance of balance between surface area, purity of the perovskite phase, and surface composition, resulting in the highest ORR mass activity when evaluated in rotating disk electrodes. Integration of this catalyst into AEMFCs reveals that the best AEMFC performance is obtained when using composites with 30:70 perovskite oxide:carbon composition. Doubling the loading leads to an increase in the power density from 30 to 76 mW cm-2. The AEMFC prepared with a composite based on perovskite oxide and N-carbon achieves a power density of 44 mW cm-2, demonstrating an ∼50% increase when compared to the highest performing composite with undoped carbon at the same loading.

Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

NASA Astrophysics Data System (ADS)

Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

2015-11-01

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozaki, T., E-mail: nozaki@ecei.tohoku.ac.jp; Oida, M.; Ashida, T.

We investigated the effect of Pt insertion on a Cr{sub 2}O{sub 3}/Co exchange coupling system. The perpendicular exchange bias μ{sub 0}H{sub ex} decreased with increasing Pt insertion layer thickness, and we observed positive μ{sub 0}H{sub ex} for samples with relatively thick Pt insertion layers. We also examined the cooling field μ{sub 0}H{sub fc} dependence of μ{sub 0}H{sub ex} for the samples. At small μ{sub 0}H{sub fc}, all samples exhibited negative μ{sub 0}H{sub ex}. With increasing μ{sub 0}H{sub fc}, a shift of μ{sub 0}H{sub ex} from negative to positive was observed. In the past, similar behaviors were observed for FeF{sub 2}/Femore » systems exhibiting positive μ{sub 0}H{sub ex}. In addition, the μ{sub 0}H{sub fc} dependence of μ{sub 0}H{sub ex} was well fitted by an equation taking into account the Zeeman energy at the surface of an antiferromagnet as well as an antiferromagnetic exchange coupling. The results strongly suggest that (1) Cr{sub 2}O{sub 3} surface spin is affected by the external magnetic field and (2) the coupling at the Cr{sub 2}O{sub 3}/Pt/Co interface is antiferromagnetic.« less

Groundwater-surface water interactions in the hyporheic zone under climate change scenarios.

PubMed

Zhou, Shangbo; Yuan, Xingzhong; Peng, Shuchan; Yue, Junsheng; Wang, Xiaofeng; Liu, Hong; Williams, D Dudley

2014-12-01

Slight changes in climate, such as the rise of temperature or alterations of precipitation and evaporation, will dramatically influence nearly all freshwater and climate-related hydrological behavior on a global scale. The hyporheic zone (HZ), where groundwater (GW) and surface waters (SW) interact, is characterized by permeable sediments, low flow velocities, and gradients of physical, chemical, and biological characteristics along the exchange flows. Hyporheic metabolism, that is biogeochemical reactions within the HZ as well as various processes that exchange substances and energy with adjoining systems, is correlated with hyporheic organisms, habitats, and the organic matter (OM) supplied from GW and SW, which will inevitably be influenced by climate-related variations. The characteristics of the HZ in acting as a transition zone and in filtering and purifying exchanged water will be lost, resulting in a weakening of the self-purification capacity of natural water bodies. Thus, as human disturbances intensify in the future, GW and SW pollution will become a greater challenge for mankind than ever before. Biogeochemical processes in the HZ may favor the release of carbon dioxide (CO2), nitrous oxide (N2O), and methane (CH4) under climate change scenarios. Future water resource management should consider the integrity of aquatic systems as a whole, including the HZ, rather than independently focusing on SW and GW.

Where the Rubber Meets the Road; Varied Techniques for Measuring the Land-Atmosphere Exchange of Water and Energy in a California Watershed and the Driving Influences on this Exchange

NASA Astrophysics Data System (ADS)

Kochendorfer, J.; Viers, J.; Niswonger, R.; Paw U, K.; Haas, E.; Reck, R. A.

2005-12-01

In conjunction with the Cosumnes Research Group, we performed a field study along the Cosumnes River in California's Central Valley. The study included tower-based evapotranspiration estimates, continuous hydrologic measurements, and analysis of remote sensing data. We estimated the effects of phreatophytic evapotranspiration on groundwater from scales as small as an individual stand of trees to as large as the watershed and explored the climactic and hydrologic controls over riparian evapotranspiration. Tower-based evapotranspiration measurements included one eddy covariance tower within a cottonwood forest (Populus fremontii), and one surface temperature/micrometeorological evapotranspiration tower within a willow stand (Salix lasiolepis). The technique used on the surface temperature/micrometeorological evapotranspiration tower was developed and chosen in preference to eddy covariance for a site where a considerable quantity of the riparian ecosystem to atmosphere exchange is advective. Hydrologic techniques included measurements of groundwater depth and volumetric soil moisture. We also examined multitemporal, multiresolution remotely sensed imagery to correlate evapotranspiration rates for a restored cottonwood forest with derived vegetation indices. These indices were evaluated for applicability to other restored riparian habitats within the Cosumnes River Preserve and to help guide future restoration actions as a function of hydrologic connectivity and water demand.

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

NASA Astrophysics Data System (ADS)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

Energy Efficient Clothes Dryer with IR Heating and Electrostatic Precipitator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weaver, Stanton

The project goal was to develop a revolutionary energy saving technology for residential clothes drying. The team developed an IR (infrared) heating system and NESP (Nebulizer and Electro-Static Precipitator) for integration into a ventless clothes dryer. The proposed technology addresses two of the major inefficiencies in current electric vented dryers by providing effective energy transfer for the removal of the water and recapture of the vapor latent heat. The IR heaters operating in the mid wave (2.5-10um) are very efficient as they target the 3-micron peak absorption of the water molecule. This allows direct energy absorption, unlike conventional element heatersmore » where heat is transferred by convection. The low power NESP removes water vapor from the exhausted stream and recaptures the latent heat in the ESP (Electro-Static Precipitator) exchanger section. This allows the warm dry air to be recirculated back into the drum for additional efficiency savings. The remaining majority of the dryer hardware stays the same. Summing the efficiency gain from the two subcomponents we anticipated the EF (Efficiency Factor) to exceed the goal of 4.04. EF is obtained by dividing the weight (lbs) of water removed by the energy (kWhr) used, where the test load size is 8.45 lbs of bone dry clothing wetted to 57.5% or 4.8lbs of water, and dried to a remaining moisture content of 2.5-5%. Additional benefits include not having to recondition (heat or cool) the large amounts of make-up air to replace the air exhausted by a vented dryer. It was anticipated that the NESP/heat exchanger would be the most challenging and highest risk element in the program. Therefore, the team focused their efforts during Phase 1 of the program on the design, construction, testing, and optimization of the NESP/heat exchanger. At the end Phase 1, the team compared the performance of the NESP/heat exchanger with the system level requirements and made a Go/No-Go decision on proceeding with the second portion of the program. Phase 2 of the program was structured to develop the IR heating system and then integrate it and the NESP/heat exchanger into a residential clothes dryer prototype for final testing. The proposed technology utilizes heat recovery which is known to have the biggest impact on dryer efficiency. The two current mainstream recovery approaches are air to air exchangers and heat pump condenser systems. Air to air exchanges can be very efficient but require large surface areas which are prone to fouling from uncaptured lint. Dryers based on heat pump condenser recovery systems have shown efficiency improvements of 20–60% and are commercially available. The issue with a heat pump condenser approach is the added cost, as typical prices are twice that of standard vented dryers and they are only available in small to medium capacities. The energy factor (EF) for these systems is 5.50 to 6.88 pounds/kWh compared to conventional dryers at 2.75 to 3.67 pounds/kWh. The efficiency improvements for the proposed technology come from the use of IR heating and the NESP. As the concept is in its infancy, and these improvements were difficult to predict without experimental data, assumptions were made based on available literature. IR radiant drying times, when compared to convection, are typically 30% less. This is a result of the fact that radiant energy heats directly and is absorbed at and below the surface, unlike convection heating, that must conduct the heat through the boundary film of air at the clothes surface and rely on wicking of the moisture to the surface. The second area of improvement comes from the NESP. The NESP operation is as follows: 1. Highly charged, micron sized, droplets of water are injected into the dryer exhaust by the Nebulizer. 2. These charged droplets attract water molecules and continue to grow in size, until losing their charge. During this process, latent heat is rejected back into the air stream. 3. The large droplets enter the ESP, where they are recharged and drawn to the ESP wall, to be extracted at the bottom of the ESP. The warm dry air is then recirculated back into the dryer. The proposed technology, at the time of the proposal submission was estimated to have an EF of 4.79. At program completion we have designed, built, tested, integrated and optimized the proposed technologies into a prototype “high efficiency” residential clothes dryer. Testing of the integrated prototype dryer provided insight into the technical effectiveness and economic feasibility of the proposed technologies. The program has the potential of greatly impacting energy savings. The predicted EF of the proposed technology is 4.79, yielding an energy savings of 42% when compared to conventional electric vented dryers. Given there are approximately 84 million dryers in the US consuming ~64 billion kWh per year, a net savings of 27 billion kWh per year or 0.092 quads could be realized. Since the dryer is not vented, make up air from the room is not needed, adding an additional savings of ~1kWh per load, or 23.8 billion kWh per year. In addition, it is envisioned that the proposed ESP, when successful, would potentially find applications in industrial and residential dehumidification.« less

Enhanced sorption of trichloroethene by smectite clay exchanged with Cs+.

PubMed

Aggarwal, Vaneet; Li, Hui; Boyd, Stephen A; Teppen, Brian J

2006-02-01

Trichloroethene (TCE) is one of the most common pollutants in groundwater, and Cs+ can be a cocontaminant at nuclear facilities. Smectite clays have large surface areas, are common in soils, have high affinities for some organic contaminants, and hence can potentially influence the transport of organic pollutants entering soils and sediments. The exchangeable cations present near smectite clay surfaces can radically influence the sorption of organic pollutants by soil clays. This research was undertaken to determine the effect of Cs+, and other common interlayer cations, such as K+ and Ca2+, on the sorption of TCE by a reference smectite clay saponite. Cs-saturated clay sorbed the most TCE, up to 3500 mg/kg, while Ca-saturated smectite sorbed the least. We hypothesize that the stronger sorption of TCE by the Cs-smectite can be attributed to the lower hydration energy and hence smaller hydrated radius of Cs+, which expands the lateral clay surface domains available for sorption. Also, Cs-smectite interlayers are only one or two water layers thick, which may drive capillary condensation of TCE. Our results implicate enhanced retention of TCE in aquifer materials containing smectites accompanied by Cs+ cocontamination.

Electronic and spectroscopic properties of early 3d metal atoms on a graphite surface

NASA Astrophysics Data System (ADS)

Rakotomahevitra, A.; Garreau, G.; Demangeat, C.; Parlebas, J. C.

1995-07-01

High-sensitivity magneto-optic Kerr effect experiments failed to detect manifestations of magnetism in epitaxial films of V on Ag(100) substrates. More recently V 3s XPS of freshly evaporated V clusters on graphite exhibited the appearance of a satellite structure which has then been interpreted by the effect of surface magnetic moments on V. It is the absence of unambiguous results on the electronic properties of early 3d supported metals that prompts us to examine the problem. Our purpose is twofold. In a first part, after a total energy calculation within a tight-binding method which yields the equilibrium position of a given adatom, we use the Hartree-Fock approximation to find out a possible magnetic solution of V (or Cr) upon graphite for a reasonable value of the exchange integral Jdd. In a second part the informations given by the density of states of the graphite surface as well as the additional states of the adsorbed atom are taken into account through a generalised impurity Anderson Hamiltonian which incorporates the various Coulomb and exchange interactions necessary to analyse the 3s XPS results.

Testing the regionalization of a SVAT model for a region with high observation density

NASA Astrophysics Data System (ADS)

Eiermann, Sven; Thies, Boris; Bendix, Jörg

2014-05-01

The variable soil moisture is an important quantity in weather and climate investigations, because it has an essential influence on the energy exchange between the land surface and the atmosphere. However the recording of soil moisture in high spatio-temporal resolution is problematic. The planned Tandem-L mission of the German Aerospace Center (DLR) with an innovative L-band radar on board provides the opportunity to get daily soil moisture data at a spatial resolution of 50 meters. Within the Helmholtz Alliance Remote Sensing and Earth System Dynamics this data is planned to be used to regionalize a Soil Vegetation Atmosphere Transfer Model, in order to analyze the energy flux and the gas exchange and to improve the prediction of the water exchange between soil, vegetation and atmosphere. As investigation areas selected regions of the TERENO (TERrestrial ENviromental Observatoria) test sites and, later on, a region in South Ecuador will be used, for which data for the model initialization and validation are available. The reason for testing the method for the TERENO test sites first is the good data basis as a result of the already established high observation density there. The poster will present the methods being used for the model adaptation for the TERENO test sites and discuss the improvements achieved by these methods.

Capture and dissociation in the complex-forming CH + H2 → CH2 + H, CH + H2 reactions.

PubMed

González, Miguel; Saracibar, Amaia; Garcia, Ernesto

2011-02-28

The rate coefficients for the capture process CH + H(2)→ CH(3) and the reactions CH + H(2)→ CH(2) + H (abstraction), CH + H(2) (exchange) have been calculated in the 200-800 K temperature range, using the quasiclassical trajectory (QCT) method and the most recent global potential energy surface. The reactions, which are of interest in combustion and in astrochemistry, proceed via the formation of long-lived CH(3) collision complexes, and the three H atoms become equivalent. QCT rate coefficients for capture are in quite good agreement with experiments. However, an important zero point energy (ZPE) leakage problem occurs in the QCT calculations for the abstraction, exchange and inelastic exit channels. To account for this issue, a pragmatic but accurate approach has been applied, leading to a good agreement with experimental abstraction rate coefficients. Exchange rate coefficients have also been calculated using this approach. Finally, calculations employing QCT capture/phase space theory (PST) models have been carried out, leading to similar values for the abstraction rate coefficients as the QCT and previous quantum mechanical capture/PST methods. This suggests that QCT capture/PST models are a good alternative to the QCT method for this and similar systems.

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

NASA Astrophysics Data System (ADS)

Wang, Jianguang; Ray, Asok K.

2011-09-01

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O 2 admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O 2 is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O 2 is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O 2 is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.

High energy efficiency and high power density proton exchange membrane fuel cells: Electrode kinetics and mass transport

NASA Technical Reports Server (NTRS)

Srinivasan, Supramaniam; Velev, Omourtag A.; Parthasathy, Arvind; Manko, David J.; Appleby, A. John

1991-01-01

The development of proton exchange membrane (PEM) fuel cell power plants with high energy efficiencies and high power densities is gaining momentum because of the vital need of such high levels of performance for extraterrestrial (space, underwater) and terrestrial (power source for electric vehicles) applications. Since 1987, considerable progress has been made in achieving energy efficiencies of about 60 percent at a current density of 200 mA/sq cm and high power densities (greater than 1 W/sq cm) in PEM fuel cells with high (4 mg/sq cm) or low (0.4 mg/sq cm) platinum loadings in electrodes. The following areas are discussed: (1) methods to obtain these high levels of performance with low Pt loading electrodes - by proton conductor impregnation into electrodes, localization of Pt near front surface; (2) a novel microelectrode technique which yields electrode kinetic parameters for oxygen reduction and mass transport parameters; (3) demonstration of lack of water transport from anode to cathode; (4) modeling analysis of PEM fuel cell for comparison with experimental results and predicting further improvements in performance; and (5) recommendations of needed research and development for achieving the above goals.

Semilocal density functional obeying a strongly tightened bound for exchange

PubMed Central

Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn

2015-01-01

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb–Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew–Burke–Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules. PMID:25561554

Semilocal density functional obeying a strongly tightened bound for exchange.

PubMed

Sun, Jianwei; Perdew, John P; Ruzsinszky, Adrienn

2015-01-20

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb-Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic "meta-GGA made very simple" (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew-Burke-Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules.

Focus State Roadway Departure Safety Plans and High Friction Surface Treatments Peer Exchange : an RPSCB Peer Exchange

DOT National Transportation Integrated Search

2014-08-01

This report summarizes the Focus State Roadway Departure Safety Plans and High Friction Surface Treatments Peer Exchange, held in Birmingham, Alabama, sponsored by the Federal Highway Administration (FHWA) Office of Safetys Roadway Safety Professi...

F + H/sub 2/ potential energy surface: the ecstasy and the agony

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schaefer, H.F. III

1985-12-05

This account surveys 14 years of more or less continuing theoretical research on the FH/sub 2/ potential energy hypersurface. Early encouragement concerning the ability of theory to reliably characterize the entrance barrier for F + H/sub 2/ ..-->.. FH + H has more recently been sobered by the realization that very high levels of theory are required for this task. The importance of zero-point vibrational corrections and tunneling corrections in reliable predictions of the same activation energy is discussed. In contrast, the barrier height of H + FH ..-->.. HF + H three-center exchange stands as a prominent early successmore » of ab initio molecular electronic structure theory. 90 references, 4 figures, 6 tables.« less

Detection of multipartite entanglement in spin rings by use of exchange energy

NASA Astrophysics Data System (ADS)

Siloi, I.; Troiani, F.

2014-10-01

We investigate multipartite entanglement in rings of arbitrary spins with antiferromagnetic interactions between nearest neighbors. In particular, we show that the nondegenerate ground state of rings formed by an even number (N ) of spins is N -partite entangled, and exchange energy can thus be used as a multipartite-entanglement witness. We develop a general approach to compute the energy minima corresponding to biseparable states, and provide numerical results for a representative set of systems. Despite its global character, exchange energy also allows a spin-selective characterization of entanglement. In particular, in the presence of a magnetic defect, one can derive separability criteria for each individual spin, and use exchange energy for detecting entanglement between this and all the other spins.

The (FHCl)- molecular anion - Structural aspects, global surface, and vibrational eigenspectrum

NASA Technical Reports Server (NTRS)

Klepeis, Neil E.; East, Allan L. L.; Csaszar, Attila G.; Allen, Wesley D.; Lee, Timothy J.; Schwenke, David W.

1993-01-01

State of the art ab initio electronic structure methods have been used to investigate the (FHCl)- molecular anion. It is proposed that the geometric structure and binding energies of the complex are r(e)(H-F) = 0.963 +/- 0.003 A, R(e)(H-Cl) = 1.925 +/- 0.015 A, and D0(HF + Cl(-)) = 21.8 +/- 0.4 kcal/mol. A Morokuma decomposition of the ion-molecular bonding give the following electrostatic, polarization, exchange repulsion, dispersion, and charge-transfer plus higher-order mixing components of the vibrationless complexation energy: -27.3, -5.2, +18.3, -4.5, and -5.0 kcal/mol, respectively. A couples cluster single and doubles global surface is constructed from 208 and 228 energy points for linear and bent configurations, respectively, these being fit to rms errors of only 3.9 and 9.3/cm, respectively, below 8000/cm. Converged J = 0 and J = 1 variational eigenstates of the (FHCl)- surface to near the HF + Cl(-) dissociation threshold are determined. The fundamental vibrational frequencies are found to be nu1 = 247/cm, nu2 = 876/cm, and nu3 = 2884/cm. The complete vibrational eigenspectrum is analyzed.

H(D) → D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects

PubMed Central

Vurdu, Can D.; Güvenç, Ziya B.

2011-01-01

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London–Eyring–Polanyi–Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures. PMID:21528959

H(D) → D(H) + Cu(111) collision system: molecular dynamics study of surface temperature effects.

PubMed

Vurdu, Can D; Güvenç, Ziya B

2011-04-28

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures.

A four-layer model for the heat budget of homogeneous land surfaces

NASA Technical Reports Server (NTRS)

Choudhury, B. J.; Monteith, J. L.

1988-01-01

The present model envisions the heat balance of a homogeneous land surface in terms of available energy, a set of driving potentials, and parameters for the physical state of the soil and vegetation. Two unique features of the model are: (1) the expression of the interaction of evaporation from the soil and from foliage by changes in the value of the saturation vapor pressure deficit of air in the canopy (the conclusions of this interaction being consistent with field observations); and (2) the treatment of sensible and latent heat exchange between the atmosphere and a soil consisting of two discrete layers.

Free-bound electron exchange contribution to l-split atomic structure in dense plasmas

NASA Astrophysics Data System (ADS)

Bennadji, K.; Rosmej, F.; Lisitsa, V. S.

2013-11-01

An analytical expression for the exchange energy between the bound electron in hydrogen-like ions and the free electrons of plasma is proposed. Two limiting cases are identified: 1) the low temperature limit where the energy depends linearly on density and on the ion charge as 1/Z2 but does not depend on the temperature itself, 2) the high temperature limit where the energy depends on temperature as 1/T but does not depend on the ion charge. These two regimes are separated by a characteristic temperature (T∗ = 4Z2Ry) which is a universal parameter depending only on the charge Z of the ions. We presented numerical results for aluminum: the exchange energy contributes about 15% to the total plasma energy and can reach an order of 10-4 of the total transition energy. Comparison to the Local-density Approximation (Kohn-Sham) exchange energy shows a good agreement.

Exchange and correlation energies in silicene illuminated by circularly polarized light

NASA Astrophysics Data System (ADS)

Iurov, Andrii; Gumbs, Godfrey; Huang, Danhong

2017-05-01

Both the exchange and correlation energies due to Coulomb and spin-orbit interactions in a monolayer silicene with a buckled honeycomb lattice are calculated. We use Lindhard formalism for the polarizability. Many-body effects in such Dirac-like materials are studied with an emphasis on the influence of on-site potential difference ? between two sublattices. Our calculations have shown that the presence of an energy bandgap ? leads to a reduced exchange energy, which has some potential applications, such as, tunability of entanglement of electrons for quantum information devices. Since silicene acquires two energy gaps associated with up- and down-pseudospin, we can adjust its electronic properties in a wider range by varying these two bandgaps as compared to graphene. Another way to tune silicene electronic properties is through impurity doping. Our numerical results demonstrate the dependence of exchange and correlation energies on the energy bandgaps, doping and temperature under circularly polarized light.

Offshore Energy Knowledge Exchange Workshop Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

none,

2012-04-12

A report detailing the presentations and topics discussed at the Offshore Energy Knowledge Exchange Workshop, an event designed to bring together offshore energy industry representatives to share information, best practices, and lessons learned.

Preliminary Analysis of a Fully Solid State Magnetocaloric Refrigeration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdelaziz, Omar

Magnetocaloric refrigeration is an alternative refrigeration technology with significant potential energy savings compared to conventional vapor compression refrigeration technology. Most of the reported active magnetic regenerator (AMR) systems that operate based on the magnetocaloric effect use heat transfer fluid to exchange heat, which results in complicated mechanical subsystems and components such as rotating valves and hydraulic pumps. In this paper, we propose an alternative mechanism for heat transfer between the AMR and the heat source/sink. High-conductivity moving rods/sheets (e.g. copper, brass, iron, graphite, aluminum or composite structures from these) are utilized instead of heat transfer fluid significantly enhancing the heatmore » transfer rate hence cooling/heating capacity. A one-dimensional model is developed to study the solid state AMR. In this model, the heat exchange between the solid-solid interfaces is modeled via a contact conductance, which depends on the interface apparent pressure, material hardness, thermal conductivity, surface roughness, surface slope between the interfaces, and material filled in the gap between the interfaces. Due to the tremendous impact of the heat exchange on the AMR cycle performance, a sensitivity analysis is conducted employing a response surface method, in which the apparent pressure, effective surface roughness and grease thermal conductivity are the uncertainty factors. COP and refrigeration capacity are presented as the response in the sensitivity analysis to reveal the important factors influencing the fully solid state AMR and optimize the solid state AMR efficiency. The performances of fully solid state AMR and traditional AMR are also compared and discussed in present work. The results of this study will provide general guidelines for designing high performance solid state AMR systems.« less

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Chemistry in interstellar space. [environment characteristics influencing reaction dynamics

NASA Technical Reports Server (NTRS)

Donn, B.

1973-01-01

The particular characteristics of chemistry in interstellar space are determined by the unique environmental conditions involved. Interstellar matter is present at extremely low densities. Large deviations from thermodynamic equilibrium are, therefore, to be expected. A relatively intense ultraviolet radiation is present in many regions. The temperatures are in the range from 5 to 200 K. Data concerning the inhibiting effect of small activation energies in interstellar clouds are presented in a table. A summary of measured activation energies or barrier heights for exothermic exchange reactions is also provided. Problems of molecule formation are discussed, taking into account gas phase reactions and surface catalyzed processes.

Probing the kinetic energy-release dynamics of H-atom products from the gas-phase reaction of O(3P) with vinyl radical C2H3.

PubMed

Jang, Su-Chan; Choi, Jong-Ho

2014-11-21

The gas-phase radical-radical reaction dynamics of ground-state atomic oxygen O((3)P) with vinyl radicals C2H3 has been studied by combining the results of vacuum-ultraviolet laser-induced fluorescence spectroscopy in a crossed beam configuration with ab initio calculations. The two radical reactants O((3)P) and C2H3 were produced by photolysis of NO2 and supersonic flash pyrolysis of C2H3I, respectively. Doppler profile analysis of the kinetic energy release of the nascent H-atom products from the title reaction O((3)P) + C2H3→ H((2)S) + CH2CO (ketene) revealed that the average translational energy of the products and the average fraction of the total available energy were 7.03 ± 0.30 kcal mol(-1) and 7.2%. The empirical data combined with CBS-QB3 level ab initio theory and statistical calculations demonstrated that the title oxygen-hydrogen exchange reaction is a major reaction channel, through an addition-elimination mechanism involving the formation of a short-lived, dynamical complex on the doublet potential energy surface. On the basis of systematic comparison with several exchange reactions of hydrocarbon radicals, the observed kinetic energy release can be explained in terms of the weak impulse at the moment of decomposition in the loose transition state with a product-like geometry and a small reverse barrier along the exit channel.

Surface nanobubble nucleation dynamics during water-ethanol exchange

NASA Astrophysics Data System (ADS)

Chan, Chon U.; Ohl, Claus-Dieter

2015-11-01

Water-ethanol exchange has been a promising nucleation method for surface attached nanobubbles since their discovery. In this process, water and ethanol displace each other sequentially on a substrate. As the gas solubility is 36 times higher in ethanol than water, it was suggested that the exchange process leads to transient supersaturation and is responsible for the nanobubble nucleation. In this work, we visualize the nucleation dynamics by controllably mixing water and ethanol. It depicts the temporal evolution of the conventional exchange in a single field of view, detailing the conditions for surface nanobubble nucleation and the flow field that influences their spatial organization. This technique can also pattern surface nanobubbles with variable size distribution.

Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions.

PubMed

Feng, Zhenxing; Hong, Wesley T; Fong, Dillon D; Lee, Yueh-Lin; Yacoby, Yizhak; Morgan, Dane; Shao-Horn, Yang

2016-05-17

Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxygen evolution reactions for many air-based energy storage and conversion devices, such as metal-air batteries and fuel cells. Although noble metals have been extensively used as electrocatalysts, their limited natural abundance and high costs have motivated the search for more cost-effective catalysts. Oxides are suitable candidates since they are relatively inexpensive and have shown reasonably high activity for various electrochemical reactions. However, a lack of fundamental understanding of the reaction mechanisms has been a major hurdle toward improving electrocatalytic activity. Detailed studies of the oxide surface atomic structure and chemistry (e.g., cation migration) can provide much needed insights for the design of highly efficient and stable oxide electrocatalysts. In this Account, we focus on recent advances in characterizing strontium (Sr) cation segregation and enrichment near the surface of Sr-substituted perovskite oxides under different operating conditions (e.g., high temperature, applied potential), as well as their influence on the surface oxygen exchange kinetics at elevated temperatures. We contrast Sr segregation, which is associated with Sr redistribution in the crystal lattice near the surface, with Sr enrichment, which involves Sr redistribution via the formation of secondary phases. The newly developed coherent Bragg rod analysis (COBRA) and energy-modulated differential COBRA are uniquely powerful ways of providing information about surface and interfacial cation segregation at the atomic scale for these thin film electrocatalysts. In situ ambient pressure X-ray photoelectron spectroscopy (APXPS) studies under electrochemical operating conditions give additional insights into cation migration. Direct COBRA and APXPS evidence for surface Sr segregation was found for La1-xSrxCoO3-δ and (La1-ySry)2CoO4±δ/La1-xSrxCoO3-δ oxide thin films, and the physical origin of segregation is discussed in comparison with (La1-ySry)2CoO4±δ/La1-xSrxCo0.2Fe0.8O3-δ. Sr enrichment in many electrocatalysts, such as La1-xSrxMO3-δ (M = Cr, Co, Mn, or Co and Fe) and Sm1-xSrxCoO3, has been probed using alternative techniques, including low energy ion scattering, secondary ion mass spectrometry, and X-ray fluorescence-based methods for depth-dependent, element-specific analysis. We highlight a strong connection between cation segregation and electrocatalytic properties, because cation segregation enhances oxygen transport and surface oxygen exchange kinetics. On the other hand, the formation of cation-enriched secondary phases can lead to the blocking of active sites, inhibiting oxygen exchange. With help from density functional theory, the links between cation migration, catalyst stability, and catalytic activity are provided, and the oxygen p-band center relative to the Fermi level can be identified as an activity descriptor. Based on these findings, we discuss strategies to increase a catalyst's activity while maintaining stability to design efficient, cost-effective electrocatalysts.

Assessment of the Subgrid-Scale Models at Low and High Reynolds Numbers

NASA Technical Reports Server (NTRS)

Horiuti, K.

1996-01-01

Accurate SGS models must be capable of correctly representing the energy transfer between GS and SGS. Recent direct assessment of the energy transfer carried out using direct numerical simulation (DNS) data for wall-bounded flows revealed that the energy exchange is not unidirectional. Although GS kinetic energy is transferred to the SGS (forward scatter (F-scatter) on average, SGS energy is also transferred to the GS. The latter energy exchange (backward scatter (B-scatter) is very significant, i.e., the local energy exchange can be backward nearly as often as forward and the local rate of B-scatter is considerably higher than the net rate of energy dissipation.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Characterization of Colloidal Quantum Dot Ligand Exchange by X-ray Photoelectron Spectroscopy

NASA Astrophysics Data System (ADS)

Atewologun, Ayomide; Ge, Wangyao; Stiff-Roberts, Adrienne D.

2013-05-01

Colloidal quantum dots (CQDs) are chemically synthesized semiconductor nanoparticles with size-dependent wavelength tunability. Chemical synthesis of CQDs involves the attachment of long organic surface ligands to prevent aggregation; however, these ligands also impede charge transport. Therefore, it is beneficial to exchange longer surface ligands for shorter ones for optoelectronic devices. Typical characterization techniques used to analyze surface ligand exchange include Fourier-transform infrared spectroscopy, x-ray diffraction, transmission electron microscopy, and nuclear magnetic resonance spectroscopy, yet these techniques do not provide a simultaneously direct, quantitative, and sensitive method for evaluating surface ligands on CQDs. In contrast, x-ray photoelectron spectroscopy (XPS) can provide nanoscale sensitivity for quantitative analysis of CQD surface ligand exchange. A unique aspect of this work is that a fingerprint is identified for shorter surface ligands by resolving the regional XPS spectrum corresponding to different types of carbon bonds. In addition, a deposition technique known as resonant infrared matrix-assisted pulsed laser evaporation is used to improve the CQD film uniformity such that stronger XPS signals are obtained, enabling more accurate analysis of the ligand exchange process.

Atomic scale characterization and surface chemistry of metal modified titanate nanotubes and nanowires

NASA Astrophysics Data System (ADS)

Kukovecz, Ákos; Kordás, Krisztián; Kiss, János; Kónya, Zoltán

2016-10-01

Titanates are salts of polytitanic acid that can be synthesized as nanostructures in a great variety concerning crystallinity, morphology, size, metal content and surface chemistry. Titanate nanotubes (open-ended hollow cylinders measuring up to 200 nm in length and 15 nm in outer diameter) and nanowires (solid, elongated rectangular blocks with length up to 1500 nm and 30-60 nm diameter) are the most widespread representatives of the titanate nanomaterial family. This review covers the properties and applications of these two materials from the surface science point of view. Dielectric, vibrational, electron and X-ray spectroscopic results are comprehensively discussed first, then surface modification methods including covalent functionalization, ion exchange and metal loading are covered. The versatile surface chemistry of one-dimensional titanates renders them excellent candidates for heterogeneous catalytic, photocatalytic, photovoltaic and energy storage applications, therefore, these fields are also reviewed.

A Coupled Model of Langmuir Circulations and Ramp-like Structures in the Upper Ocean Turbulent Boundary Layer

NASA Astrophysics Data System (ADS)

Soloviev, A.; Dean, C.; Lukas, R.; Donelan, M. A.; Terray, E. A.

2016-12-01

Surface-wave breaking is a powerful mechanism producing significant energy flux to small scale turbulence. Most of the turbulent energy produced by breaking waves dissipates within one significant wave height, while the turbulent diffusion layer extends to approximately ten significant wave heights. Notably, the near-surface shear may practically vanish within the wave-stirred layer due to small-scale turbulent mixing. The surface ocean temperature-salinity structure, circulation, and mass exchanges (including greenhouse gases and pollutants) substantially depend on turbulent mixing and non-local transport in the near-surface layer of the ocean. Spatially coherent organized motions have been recognized as an important part of non-local transport. Langmuir circulation (LC) and ramp-like structures are believed to vertically transfer an appreciable portion of the momentum, heat, gases, pollutants (e.g., oil), and other substances in the upper layer of the ocean. Free surface significantly complicates the analysis of turbulent exchanges at the air-sea interface and the coherent structures are not yet completely understood. In particular, there is growing observational evidence that in the case of developing seas when the wind direction may not coincide with the direction of the energy containing waves, the Langmuir lines are oriented in the wind rather than the wave direction. In addition, the vortex force due to Stokes drift in traditional models is altered in the breaking-wave-stirred layer. Another complication is that the ramp-like structures in the upper ocean turbulent boundary layer have axes perpendicular to the axes of LC. The ramp-like structures are not considered in the traditional model. We have developed a new model, which treats the LC and ramp-like structures in the near-surface layer of the ocean as a coupled system. Using computational fluid dynamics tools (LES), we have been able to reproduce both LC and ramp-like structures coexisting in space though intermittent in time. In the model, helicity isosurfaces appear to be tilted and, in general, coordinated with the tilted velocity isosurfaces produced by ramp-like structures. This is an indication of coupling between the LC and ramp-like structures. Remarkably, the new model is able to explain observations of LC under developing seas.

Nanosilver particle formation on a high surface area titanate.

PubMed

Shi, Meng; Lin, Christopher C H; Wu, Lan; Holt, Christopher M B; Mitlin, David; Kuznicki, Steven M

2010-12-01

Titanium based molecular sieves, such as ETS-10, have the ability to exchange silver ions and subsequently support self assembly of stable silver nanoparticles when heated. We report that a high surface area sodium titanate (resembling ETS-2) displays a similar ability to self template silver nanoparticles on its surface. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) show high concentrations of silver nanoparticles on the surface of this sodium titanate, formed by thermal reduction of exchanged silver cations. The nanoparticles range in size from 4 to 12 nm, centered at around 6 nm. In addition to SEM and TEM, XRD and surface area analysis were used to characterize the material. The results indicate that this sodium titanate has a high surface area (>263 m2/g), and high ion exchange capacity for silver (30+ wt%) making it an excellent substrate for the exchange and generation of uniform, high-density silver nanoparticles.

Electronic structure and magnetic properties of Dy adatom on Ir surface

NASA Astrophysics Data System (ADS)

Shick, A. B.; Lichtenstein, A. I.

2018-05-01

The electronic structure and magnetism of individual Dy atom adsorbed on the (1 1 1) surface of Ir is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT + HIA). The Dy3+ adatom is found magnetic with the magnetic moment of 9.35μB in the external magnetic field. The spin and orbital magnetic moments, and their ratio are evaluated, and compared with the X-ray magnetic circular dichroism data. The positive magnetic anisotropy energy of ≈ 1.3 meV determines the out-of-plane orientation of the Dy adatom magnetic moment. The role of 5d-4f interorbital exchange polarization in modification of the 4f shell energy spectrum is emphasized. We predict the Dy magnetization to drop by the factor of three with switching off the external magnetic field.

Integrated Heat Exchange For Recuperation In Gas Turbine Engines

DTIC Science & Technology

2016-12-01

exchange system within the engine using existing blade surfaces to extract and insert heat. Due to the highly turbulent and transient flow, heat...transfer coefficients in turbomachinery are extremely high, making this possible. Heat transfer between the turbine and compressor blade surfaces could be...exchange system within the engine using existing blade surfaces to extract and insert heat. Due to the highly turbulent and transient flow, heat transfer

Effect of grinding and fluoride-gel exposure on strength of ion-exchanged porcelain.

PubMed

Anusavice, K J; Hojjatie, B; Chang, T C

1994-08-01

Strengthening of dental porcelain through a diffusion heat treatment at 450 degrees C of a potassium-enriched, ion-exchange surface coating has been demonstrated in several recent studies. However, little attention has been focused on the potential strength reduction of these materials when the treated surfaces are ground or etched under clinically simulated conditions. The objective of this study was to test the hypothesis that partial removal of the surface layers of ion-exchanged porcelains by grinding or exposure to acidulated fluoride gel will significantly reduce their flexure strength. Nine groups of body porcelain disks were ion-exchanged at 450 degrees C for 30 min. One of these groups was subjected to ion exchange and no further surface treatment. Eight specimen groups were subjected to the following procedures after ion exchange: grinding to depths of 50 microns, 100 microns, 150 microns, 200 microns, and 250 microns, and exposure to acidulated fluoride for 30 min, 60 min, and 300 min. A tenth group (FC) was fired at 960 degrees C and fast-cooled in air, but the disks were not subjected to the ion-exchange treatment. Surface stress was calculated from measured values of cracks induced in the treated surfaces. Fluoride exposure for up to 60 min resulted in a significant decrease in surface compression (P < or = 0.05), although this treatment had no effect on strength. Grinding to a depth of from 100 microns to 250 microns caused a significant decrease in strength, while removal of a 50-microns layer caused no significant change (P > 0.05).

Effectiveness of passivation techniques on hydrogen desorption in a tritium environment

NASA Astrophysics Data System (ADS)

Woodall, Steven Michael

2009-11-01

Tritium is a radioactive isotope of hydrogen. It is used as a fuel in fusion reactors, a booster material in nuclear weapons and as a light source in commercial applications. When tritium is used in fusion reactors, and especially when used in the manufacture of nuclear weapons, purity is critical. For U.S. Department of Energy use, tritium is recycled by Savannah River Site in South Carolina and is processed to a minimum purity of 99.5%. For use elsewhere in the country, it must be shipped and stored, while maintaining the highest purity possible. As an isotope of hydrogen it exchanges easily with the most common isotope of hydrogen, protium. Stainless steel bottles are used to transport and store tritium. Protium, present in air, becomes associated in and on the surface of stainless steel during and after the manufacture of the steel. When filled, the tritium within the bottle exchanges with the protium in and on the surface of the stainless steel, slowly contaminating the pure tritium with protium. The stainless steel is therefore passivated to minimize the protium outgrowth of the bottles into the pure tritium. This research is to determine how effective different passivation techniques are in minimizing the contamination of tritium with protium. Additionally, this research will attempt to determine a relationship between surface chemistry of passivated steels and protium contamination of tritium. The conclusions of this research found that passivated bottles by two companies which routinely provide passivated materials to the US Department of Energy provide low levels of protium outgrowth into pure tritium. A bottle passivated with a material to prevent excessive corrosion in a highly corrosive environment, and a clean and polished bottle provided outgrowth rates roughly twice those of the passivated bottles above. Beyond generally high levels of chromium, oxygen, iron and nickel in the passivated bottles, there did not appear to be a strong correlation between surface chemistry in the surface of the bottles and protium outgrowth rates.

Supernova Neutrino Opacity from Nucleon-Nucleon Bremsstrahlung and Related Processes

NASA Astrophysics Data System (ADS)

Hannestad, Steen; Raffelt, Georg

1998-11-01

Elastic scattering on nucleons, νN --> Nν, is the dominant supernova (SN) opacity source for μ and τ neutrinos. The dominant energy- and number-changing processes were thought to be νe- --> e-ν and νν¯<-->e+e- until Suzuki showed that the bremsstrahlung process νν¯NN<-->NN was actually more important. We find that for energy exchange, the related ``inelastic scattering process'' νNN<-->NNν is even more effective by about a factor of 10. A simple estimate implies that the νμ and ντ spectra emitted during the Kelvin-Helmholtz cooling phase are much closer to that of ν¯e than had been thought previously. To facilitate a numerical study of the spectra formation we derive a scattering kernel that governs both bremsstrahlung and inelastic scattering and give an analytic approximation formula. We consider only neutron-neutron interactions; we use a one-pion exchange potential in Born approximation, nonrelativistic neutrons, and the long-wavelength limit, simplifications that appear justified for the surface layers of an SN core. We include the pion mass in the potential, and we allow for an arbitrary degree of neutron degeneracy. Our treatment does not include the neutron-proton process and does not include nucleon-nucleon correlations. Our perturbative approach applies only to the SN surface layers, i.e., to densities below about 1014 g cm-3.

Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

NASA Astrophysics Data System (ADS)

Aminpour, Maral; Le, Duy; Rahman, Talat S.

2012-02-01

Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

Assessment of Thermal Performance of Functionally Graded Materials in Longitudinal Fins

NASA Astrophysics Data System (ADS)

Hassanzadeh, R.; Bilgili, M.

2018-01-01

Assessment of the thermal characteristics of materials in heat exchangers with longitudinal fins is performed in the case where a conventional homogeneous material of a longitudinal fin is replaced by a functionally graded one, in which the fin material properties, such as the conductivity, are assumed to be graded as linear and power-law functions along the normal axis from the fin base to the fin tip. The resulting equations are calculated under two (Dirichlet and Neumann) boundary conditions. The equations are solved by an approximate analytical method with the use of the mean value theorem. The results show that the inhomogeneity index of a functionally graded material plays an important role for the thermal energy characteristics in such heat exchangers. In addition, it is observed that the use of such a material in longitudinal fins enhances the rate of heat transfer between the fin surface and surrounding fluid. Hopefully, the results obtained in the study will arouse interest of designers in heat exchange industry.

Orientation-Dependent Oxygen Evolution on RuO 2 without Lattice Exchange

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stoerzinger, Kelsey A.; Diaz-Morales, Oscar; Kolb, Manuel

RuO2 catalysts exhibit record activities towards the oxygen evolution reaction (OER), which is crucial to enable efficient and sustainable energy storage. Here we examine the RuO2 OER kinetics on rutile (110), (100), (101), and (111) orientations, finding (100) the most active. We assess the potential involvement of lattice oxygen in the OER mechanism with online 3 electrochemical mass spectrometry, which showed no evidence of oxygen exchange on these oriented facets in acidic or basic electrolytes. Similar results were obtained for polyoriented RuO2 films and particles, in contrast to previous work, suggesting lattice oxygen is not exchanged in catalyzing OER onmore » crystalline RuO2 surfaces. This hypothesis is supported by the correlation of activity with the number of active Ru-sites calculated by DFT, where more active facets bind oxygen more weakly. This new understanding of the active sites provides a design strategy to enhance the OER activity of RuO2 nanoparticles by facet engineering.« less

Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Srinivasan, Sriram Goverapet; Shivaramaiah, Radha; Kent, Paul R. C.

2016-07-11

Bastnasite is a fluoro-carbonate mineral that is the largest source of rare earth elements such as Y, La and Ce. With increasing demand for REE in many emerging technologies, there is an urgent need for improving the efficiency of ore beneficiation by froth flotation. In order to design improved flotation agents that can selectively bind to the mineral surface, a fundamental understanding of the bulk and surface properties of bastnasite is essential. Density functional theory calculations using the PBEsol exchange correlation functional and the DFT-D3 dispersion correction reveal that the most stable form of La bastnsite is isomorphic to themore » structure of Ce bastnasite belonging to the P2c space group, while the Inorganic Crystal Structure Database structure in the P2m space group is ca. 11.3 kJ/mol higher in energy per LaFCO 3 formula unit. We report powder X-ray diffraction measurements on synthetic of La bastnasite to support these theoretical findings. Six different surfaces are studied by DFT, namely [100], [0001], [101], [102], [104] and [112]. Among these, the [100] surface is the most stable with a surface energy of 0.73 J/m 2 in vacuum and 0.45 J/m 2 in aqueous solution. We predicted the shape of a La bastnasite nanoparticle via thermodynamic Wulff construction to be a hexagonal prism with [100] and [0001] facets, chiseled at its ends by the [101] and [102] facets. The average surface energy of the nanoparticle in the gas phase is estimated to be 0.86 J/m 2, in good agreement with a value of 1.11 J/m 2 measured by calorimetry. The calculated adsorption energy of a water molecule varies widely with the surface plane and specific adsorption sites on a given surface. Moreover, the first layer of water molecules is predicted to adsorb strongly on the La-bastnasite surface, in agreement with water adsorption calorimetry experiments. Our work provides an important step towards a detailed atomistic understanding of the bastnasite water interface and designing collector molecules that can bind specifically to bastnasite.« less

Solar-energy conversion system provides electrical power and thermal control for life-support systems

NASA Technical Reports Server (NTRS)

Davis, B. K.

1974-01-01

System utilizes Freon cycle and includes boiler turbogenerator with heat exchanger, regenerator and thermal-control heat exchangers, low-pressure and boiler-feed pumps, and condenser. Exchanger may be of interest to engineers and scientists investigating new energy sources.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

NASA Astrophysics Data System (ADS)

Kendrick, Brian K.

2018-01-01

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B2(v , j) ↔ AB(v ', j') + B and A + AB(v , j) → A + AB(v ', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchange symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v ', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. The results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.

Making Mn substitutional impurities in InAs using a scanning tunneling microscope.

PubMed

Song, Young Jae; Erwin, Steven C; Rutter, Gregory M; First, Phillip N; Zhitenev, Nikolai B; Stroscio, Joseph A

2009-12-01

We describe in detail an atom-by-atom exchange manipulation technique using a scanning tunneling microscope probe. As-deposited Mn adatoms (Mn(ad)) are exchanged one-by-one with surface In atoms (In(su)) to create a Mn surface-substitutional (Mn(In)) and an exchanged In adatom (In(ad)) by an electron tunneling induced reaction Mn(ad) + In(su) --> Mn(In) + In(ad) on the InAs(110) surface. In combination with density-functional theory and high resolution scanning tunneling microscopy imaging, we have identified the reaction pathway for the Mn and In atom exchange.

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO₂ and TiO₂: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory.

PubMed

Patel, M; Sanches, F F; Mallia, G; Harrison, N M

2014-10-21

Periodic hybrid-exchange density functional theory calculations are used to explore the first layer of water at model oxide surfaces, which is an important step for understanding the photocatalytic reactions involved in solar water splitting. By comparing the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water, the effects of structural and electronic differences on the water chemistry are examined. The dissociative adsorption mode at low coverage (1/7 ML) up to monolayer coverage (1 ML) on both SnO2 and TiO2(110) surfaces is analysed. To investigate further the intermolecular interactions between adjacent adsorbates, monolayer adsorption on each surface is explored in terms of binding energies and bond lengths. Analysis of the water adsorption geometry and energetics shows that the relative stability of water adsorption on SnO2(110) is governed largely by the strength of the chemisorption and hydrogen bonds at the surface of the adsorbate-substrate system. However on TiO2(110), a more complicated scenario of the first layer of water on its surface arises in which there is an interplay between chemisorption, hydrogen bonding and adsorbate-induced atomic displacements in the surface. Furthermore the projected density of states of each surface in contact with a mixture of adsorbed water molecules and adsorbed hydroxyls is presented and sheds some light on the nature of the crystalline chemical bonds as well as on why adsorbed water has often been reported to be unstable on rutile SnO2(110).

Advancing land surface model development with satellite-based Earth observations

NASA Astrophysics Data System (ADS)

Orth, Rene; Dutra, Emanuel; Trigo, Isabel F.; Balsamo, Gianpaolo

2017-04-01

The land surface forms an essential part of the climate system. It interacts with the atmosphere through the exchange of water and energy and hence influences weather and climate, as well as their predictability. Correspondingly, the land surface model (LSM) is an essential part of any weather forecasting system. LSMs rely on partly poorly constrained parameters, due to sparse land surface observations. With the use of newly available land surface temperature observations, we show in this study that novel satellite-derived datasets help to improve LSM configuration, and hence can contribute to improved weather predictability. We use the Hydrology Tiled ECMWF Scheme of Surface Exchanges over Land (HTESSEL) and validate it comprehensively against an array of Earth observation reference datasets, including the new land surface temperature product. This reveals satisfactory model performance in terms of hydrology, but poor performance in terms of land surface temperature. This is due to inconsistencies of process representations in the model as identified from an analysis of perturbed parameter simulations. We show that HTESSEL can be more robustly calibrated with multiple instead of single reference datasets as this mitigates the impact of the structural inconsistencies. Finally, performing coupled global weather forecasts we find that a more robust calibration of HTESSEL also contributes to improved weather forecast skills. In summary, new satellite-based Earth observations are shown to enhance the multi-dataset calibration of LSMs, thereby improving the representation of insufficiently captured processes, advancing weather predictability and understanding of climate system feedbacks. Orth, R., E. Dutra, I. F. Trigo, and G. Balsamo (2016): Advancing land surface model development with satellite-based Earth observations. Hydrol. Earth Syst. Sci. Discuss., doi:10.5194/hess-2016-628

Assessment of human energy exchange: historical overview.

PubMed

Heymsfield, S B; Bourgeois, B; Thomas, D M

2017-03-01

Energy exchange is fundamental to life and is a cornerstone in the study of human physiology, metabolism and nutrition. A global effort is underway to further our understanding of human energy exchange and its components as a means of establishing the mechanistic underpinnings of the evolving obesity and chronic disease epidemics. The current report establishes a conceptual historical framework for examining the evolution of energy exchange concepts and measurement methods. We review developments taking place over more than 2000 years during which humans endeavored to establish the source of body heat, the 'fire of life'. Major conceptual and methodological advances over the past three centuries have incrementally advanced the field and created the energy exchange paradigm within which we now work. As in the past, innovative experimental ideas and measurement methods are now needed to answer important questions brought to light by the obesity and chronic disease epidemics. Nevertheless, older classical measurement methods based on calorimetry techniques still hold a strong position in the field as many diet and weight-related questions remain unanswered.

Characterization of the surface wave variability in the California Current region from satellite altimetry.

NASA Astrophysics Data System (ADS)

Villas Boas, A. B.; Gille, S. T.; Mazloff, M. R.

2016-02-01

Surface gravity waves play a crucial role in upper-ocean dynamics, and they are an important mechanism by which the ocean exchanges energy with the overlying atmosphere. Surface waves are largely wind forced and can also be modulated by ocean currents via nonlinear wave-current interactions, leading to either an amplification or attenuation of the wave amplitude. Even though individual waves cannot be detected by present satellite altimeters, surface waves have the potential to produce a sea-state bias in altimeter measurements and can impact the sea-surface-height spectrum at high wavenumbers or frequencies. Knowing the wave climatology is relevant for the success of future altimeter missions, such as the Surface Water and Ocean Topography (SWOT). We analyse the seasonal, intra-annual and interannual variability of significant wave heights retrieved from over two decades of satellite altimeter data and assess the extent to which the variability of the surface wave field in the California Current region is modulated by the local wind and current fields.

Ion Exchange Formation via Sulfonated Bicomponent Nonwovens

NASA Astrophysics Data System (ADS)

Stoughton, Hannah L.

For many years ion exchange resins were used to: remove heavy metals from water, recover materials from wastewater, and eliminate harmful gases from the air. While use of these resin beads dominates the ion exchange industry, the beads have limitations that should be considered when decisions are made to employ them. For instance, officials must balance the inherent zero sum surface area and porosity of the materials. This series of studies investigates the use of bicomponent nonwovens as a base substrate for producing high surface area ion exchange materials for the removal of heavy metal ions. Functionalized materials were produced in a two-step process: (1) PET/PE spunbond bicomponent fibers were fractured completely, producing the high surface area nonwoven to be used as the base ion exchange material, and (2) the conditions for functionalizing the PET fibers of the nonwoven webs were investigated where an epoxy containing monomer was grafted to the surface followed by sulfonation of the monomer. The functionalization reactions of the PET fibers were monitored based on: weight gain, FTIR, TOF-SIMS, and SEM. Ion exchange properties were evaluated using titration and copper ion removal capacity from test solutions. The relationship between web structure and removal efficiency of the metal ions was defined through a comparison of the bicomponent and homocomponent nonwovens for copper ion removal efficiency. The investigation revealed that utilizing the high surface area, fractured bicomponent nonwoven ion exchange materials with capacities comparable to commercially available ion exchange resins could be produced.

Ocean Thermal Energy Conversion (OTEC)

NASA Technical Reports Server (NTRS)

Lavi, A.

1977-01-01

Energy Research and Development Administration research progress in Ocean Thermal Energy Conversion (OTEC) is outlined. The development program is being focused on cost effective heat exchangers; ammonia is generally used as the heat exchange fluid. Projected costs for energy production by OTEC vary between $1000 to $1700 per kW.

Thermal energy storage heat exchanger: Molten salt heat exchanger design for utility power plants

NASA Technical Reports Server (NTRS)

Ferarra, A.; Yenetchi, G.; Haslett, R.; Kosson, R.

1977-01-01

Sizing procedures are presented for latent heat thermal energy storage systems that can be used for electric utility off-peak energy storage, solar power plants and other preliminary design applications.

Minimum wear tube support hole design

DOEpatents

Glatthorn, Raymond H.

1986-01-01

A minimum-wear through-bore (16) is defined within a heat exchanger tube support plate (14) so as to have an hourglass configuration as determined by means of a constant radiused surface curvature (18) as defined by means of an external radius (R3), wherein the surface (18) extends between the upper surface (20) and lower surface (22) of the tube support plate (14). When a heat exchange tube (12) is disposed within the tube support plate (14) so as to pass through the through-bore (16), the heat exchange tube (12) is always in contact with a smoothly curved or radiused portion of the through-bore surface (16) whereby unacceptably excessive wear upon the heat exchange tube (12), as normally developed by means of sharp edges, lands, ridges, or the like conventionally part of the tube support plates, is eliminated or substantially reduced.

Investigation of heat exchangers for energy conversion systems of megawatt-class space power plants

NASA Astrophysics Data System (ADS)

Ilmov, D. N.; Mamontov, Yu. N.; Skorohodov, A. S.; Smolyarov, V. A.; Filatov, N. I.

2016-01-01

The specifics of operation (high temperatures in excess of 1000 K and large pressure drops of several megapascals between "hot" and "cold" coolant paths) of heat exchangers in the closed circuit of a gasturbine power converter operating in accordance with the Brayton cycle with internal heat recovery are analyzed in the context of construction of space propulsion systems. The design of a heat-exchange matrix made from doubly convex stamped plates with a specific surface relief is proposed. This design offers the opportunity to construct heat exchangers with the required parameters (strength, rigidity, weight, and dimensions) for the given operating conditions. The diagram of the working area of a test bench is presented, and the experimental techniques are outlined. The results of experimental studies of heat exchange and flow regimes in the models of heat exchangers with matrices containing 50 and 300 plates for two pairs of coolants (gas-gas and gas-liquid) are detailed. A criterion equation for the Nusselt number in the range of Reynolds numbers from 200 to 20 000 is proposed. The coefficients of hydraulic resistance for each coolant path are determined as functions of the Reynolds number. It is noted that the pressure in the water path in the "gas-liquid" series of experiments remained almost constant. This suggests that no well-developed processes of vaporization occurred within this heat-exchange matrix design even when the temperature drop between gas and water was as large as tens or hundreds of degrees. The obtained results allow one to design flight heat exchangers for various space power plants.

Cooperation of Horizontal Ground Heat Exchanger with the Ventilation Unit During Summer - Case Study

NASA Astrophysics Data System (ADS)

Romańska-Zapała, Anna; Furtak, Marcin; Dechnik, Mirosław

2017-10-01

Renewable energy sources are used in the modern energy-efficient buildings to improve their energy balance. One of them is used in the mechanical ventilation system ground air heat exchanger (earth-air heat exchanger - EAHX). This solution, right after heat recovery from exhaust air (recuperation), allows the reduction in the energy needed to obtain the desired temperature of supply air. The article presents the results of "in situ" measurements of pipe ground air heat exchanger cooperating with the air handling unit, supporting cooling the building in the summer season, in Polish climatic conditions. The laboratory consists of a ventilation unit intake - exhaust with rotor for which the source of fresh air is the air intake wall and two air intakes field cooperating with the tube with ground air heat exchangers. Selection of the source of fresh air is performed using sprocket with actuators. This system is part of the ventilation system of the Malopolska Laboratory of Energy-Efficient Building (MLBE) building of Cracow University of Technology. The measuring system are, among others, the sensors of parameters of air inlets and outlets of the heat exchanger channels EAHX and weather station that senses the local weather conditions. The measurement data are recorded and archived by the integrated process control system in the building of MLBE. During the study measurements of operating parameters of the ventilation unit cooperating with the selected source of fresh air were performed. Two cases of operation of the system: using EAHX heat exchanger and without it, were analyzed. Potentially the use of ground air heat exchanger in the mechanical ventilation system can reduce the energy demand for heating or cooling rooms by the pre-adjustment of the supply air temperature. Considering the results can be concluded that the continuous use of these exchangers is not optimal. This relationship is appropriate not only on an annual basis for the transitional periods (spring and autumn), but also in individual days in the potentially most favorable periods of work exchanger (summer and winter). Inappropriate operation of the heat exchanger, will lead to a temporary increase in energy consumption for the preparation of the desired air temperature, relative to the fresh air unit which is non-pretreated. For optimal energy system operation: exchanger EAHX - air handling unit, to preserve the most favourable parameters of inlet air to handling unit, there is a need to dynamically adjust the source of fresh air, depending on changing external conditions and the required outlet temperature of central unit (temperature of air forced to the rooms).

Evaluation of direct-exchange areas for a cylindrical enclosure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sika, J.

1991-11-01

This paper reports on a method for calculating the radiative heat transfer direct-exchange areas for surface-to-surface, volume-to-surface, and volume-to-volume pairs of zones in axisymmetric cylindrical geometries. With this method the calculation of the direct-exchange areas can be transformed from the original four-, five-, and sixfold integrals in the defining relations to just single and/or double integrals. Gray gas with absorption coefficient K is assumed.

Surfactant control of air-sea gas exchange across contrasting biogeochemical regimes

NASA Astrophysics Data System (ADS)

Pereira, Ryan; Schneider-Zapp, Klaus; Upstill-Goddard, Robert

2014-05-01

Air-sea gas exchange is important to the global partitioning of CO2.Exchange fluxes are products of an air-sea gas concentration difference, ΔC, and a gas transfer velocity, kw. The latter is controlled by the rate of turbulent diffusion at the air-sea interface but it cannot be directly measured and has a high uncertainty that is now considered one of the greatest challenges to quantifying net global air-sea CO2 exchange ...(Takahashi et al., 2009). One important control on kw is exerted by sea surface surfactants that arise both naturally from biological processes and through anthropogenic activity. They influence gas exchange in two fundamental ways: as a monolayer physical barrier and through modifying sea surface hydrodynamics and hence turbulent energy transfer. These effects have been demonstrated in the laboratory with artificial surfactants ...(Bock et al., 1999; Goldman et al., 1988) and through purposeful surfactant releases in coastal waters .(.).........().(Brockmann et al., 1982) and in the open ocean (Salter et al., 2011). Suppression of kwin these field experiments was ~5-55%. While changes in both total surfactant concentration and the composition of the natural surfactant pool might be expected to impact kw, the required in-situ studies are lacking. New data collected from the coastal North Sea in 2012-2013 shows significant spatio-temporal variability in the surfactant activity of organic matter within the sea surface microlayer that ranges from 0.07-0.94 mg/L T-X-100 (AC voltammetry). The surfactant activities show a strong winter/summer seasonal bias and general decrease in concentration with increasing distance from the coastline possibly associated with changing terrestrial vs. phytoplankton sources. Gas exchange experiments of this seawater using a novel laboratory tank and gas tracers (CH4 and SF6) demonstrate a 12-45% reduction in kw compared to surfactant-free water. Seasonally there is higher gas exchange suppression in the summer months likely from primary production and spatially there is less suppression of air-sea gas exchange with increasing distance from the shoreline, which is likely due to riverine inputs. REFERENCES Bock, E. J., Hara, T., Frew, N. M., and McGillis, W. R., 1999. Relationship between air-sea gas transfer and short wind waves. Journal of Geophysical Research-Oceans 104, 25821-25831. Brockmann, U. H., Huhnerfuss, H., Kattner, G., Broecker, H. C., and Hentzschel, G., 1982. Artificial surface-films in the sea area near sylt. Limnology and Oceanography 27, 1050-1058. Goldman, J. C., Dennett, M. R., and Frew, N. M., 1988. Surfactant effects on air sea gas-exchange under turbulent conditions. Deep-Sea Research Part a-Oceanographic Research Papers 35, 1953-1970. McKenna, S. P. and McGillis, W. R., 2004. The role of free-surface turbulence and surfactants in air-water gas transfer. International Journal of Heat and Mass Transfer 47, 539-553. Salter, M. E., R. C. Upstill-Goddard, P. D. Nightingale, S. D. Archer, B. Blomquist, D. T. Ho, B. Huebert, P. Schlosser, and M. Yang (2011), Impact of an artificial surfactant release on air-sea gas fluxes during Deep Ocean Gas Exchange Experiment II, J. Geophys. Res., 116, C11016, doi:10.1029/2011JC00702 Takahashi, T., Sutherland, S. C., Wanninkhof, R., Sweeney, C., Feely, R. A., Chipman, D. W., Hales, B., Friederich, G., Chavez, F., Sabine, C., Watson, A., Bakker, D. C. E., Schuster, U., Metzl, N., Yoshikawa-Inoue, H., Ishii, M., Midorikawa, T., Nojiri, Y., Körtzinger, A., Steinhoff, T., Hoppema, M., Olafsson, J., Arnarson, T. S., Tilbrook, B., Johannessen, T., Olsen, A., Bellerby, R., Wong, C. S., Delille, B., Bates, N. R., and de Baar, H. J. W., 2009. Climatological mean and decadal change in surface ocean pCO 2, and net sea-air CO 2 flux over the global oceans. Deep-Sea Research Part II: Topical Studies in Oceanography 56, 554-577.

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-06-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse.

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R. C.

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J Phys Chem C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. Here in thismore » work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [100] > [101] > [102] > [0001] > [112] > [104] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Lastly, due to similar water adsorption energies on bastnäsite [101] and calcite [104] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.« less

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

DOE PAGES

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R. C.; ...

2017-02-24

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J Phys Chem C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. Here in thismore » work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [100] > [101] > [102] > [0001] > [112] > [104] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Lastly, due to similar water adsorption energies on bastnäsite [101] and calcite [104] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.« less

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

PubMed

Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R C; Stack, Andrew G; Riman, Richard; Anderko, Andre; Navrotsky, Alexandra; Bryantsev, Vyacheslav S

2017-03-15

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J. Phys. Chem. C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. In this work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [101[combining macron]0] > [101[combining macron]1] > [101[combining macron]2] > [0001] > [112[combining macron]2] > [101[combining macron]4] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce 3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Due to similar water adsorption energies on bastnäsite [101[combining macron]1] and calcite [101[combining macron]4] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.

The Biological Effectiveness of Four Energies of Neon Ions for the Induction of Chromosome Damage in Human Lymphocytes

NASA Technical Reports Server (NTRS)

George, Kerry; Hada, Megumi; Cucinotta, F. A.

2011-01-01

Chromosomal aberrations were measured in human peripheral blood lymphocytes after in vitro exposure to neon ions at energies of 64, 89, 142, or 267. The corresponding LET values for these energies of neon ranged from 38-103 keV/micrometers and doses delivered were in the 10 to 80 cGy range. Chromosome exchanges were assessed in metaphase and G2 phase cells at first division after exposure using fluorescence in situ hybridization (FISH) with whole chromosome probes and dose response curves were generated for different types of chromosomal exchanges. The yields of total chromosome exchanges were similar for the 64, 89, and 142 MeV exposures, whereas the 267 MeV/u neon with LET of 38 keV/micrometers produced about half as many exchanges per unit dose. The induction of complex type chromosome exchanges (exchanges involving three or more breaks and two or more chromosomes) showed a clear LET dependence for all energies. The ratio of simple to complex type exchanges increased with LET from 18 to 51%. The relative biological effectiveness (RBE) was estimated from the initial slope of the dose response curve for chromosome damage with respect to gamma-rays. The RBE(sub max) values for total chromosome exchanges for the 64 MeV/u was around 30.

Identification of the Dimer Exchange Interface of the Bacterial DNA Damage Response Protein UmuD.

PubMed

Murison, David A; Timson, Rebecca C; Koleva, Bilyana N; Ordazzo, Michael; Beuning, Penny J

2017-09-12

The Escherichia coli SOS response, an induced DNA damage response pathway, confers survival on bacterial cells by providing accurate repair mechanisms as well as the potentially mutagenic pathway translesion synthesis (TLS). The umuD gene products are upregulated after DNA damage and play roles in both nonmutagenic and mutagenic aspects of the SOS response. Full-length UmuD is expressed as a homodimer of 139-amino-acid subunits, which eventually cleaves its N-terminal 24 amino acids to form UmuD'. The cleavage product UmuD' and UmuC form the Y-family polymerase DNA Pol V (UmuD' 2 C) capable of performing TLS. UmuD and UmuD' exist as homodimers, but their subunits can readily exchange to form UmuDD' heterodimers preferentially. Heterodimer formation is an essential step in the degradation pathway of UmuD'. The recognition sequence for ClpXP protease is located within the first 24 amino acids of full-length UmuD, and the partner of full-length UmuD, whether UmuD or UmuD', is degraded by ClpXP. To better understand the mechanism by which UmuD subunits exchange, we measured the kinetics of exchange of a number of fluorescently labeled single-cysteine UmuD variants as detected by Förster resonance energy transfer. Labeling sites near the dimer interface correlate with increased rates of exchange, indicating that weakening the dimer interface facilitates exchange, whereas labeling sites on the exterior decrease the rate of exchange. In most but not all cases, homodimer and heterodimer exchange exhibit similar rates, indicating that somewhat different molecular surfaces mediate homodimer exchange and heterodimer formation.

Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on the CuN/Cu(100) surface

NASA Astrophysics Data System (ADS)

Žitko, R.; Pruschke, Th

2010-06-01

We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function, which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface (Hirjibehedin et al 2007 Science 317 1199), we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7 T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for an even higher magnetic field (between 8 and 9 T) applied along the 'hollow direction', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The coupling strength J could be determined experimentally by performing tunneling spectroscopy in this range of magnetic fields. On the technical side, the paper introduces an approach for calculating the expectation values of global spin operators and all the components of the impurity magnetic susceptibility tensor (including the out-of-diagonal ones) in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density functional theory (DFT) study of the Co and Fe adsorbates on the CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers and spreads, by calculating the maximally localized Wannier orbitals of the adsorbates.

Surface structure of neutron stars with high magnetic fields

NASA Technical Reports Server (NTRS)

Fushiki, I.; Gudmundsson, E. H.; Pethick, C. J.

1989-01-01

The equation of state of cold dense matter in strong magnetic fields is calculated in the Thomas-Fermi and Thomas-Fermi-Dirac approximations. For use in the latter calculation, a new expression is derived for the exchange energy of the uniform electron gas in a strong magnetic field. Detailed calculations of the density profile in the surface region of a neutron star are described for a variety of equations of state, and these show that the surface density profile is strongly affected by the magnetic field, irrespective of whether or not matter in a magnetic field has a condensed state bound with respect to isolated atoms. It is also shown that, as a consequence of the field dependence of the screening potential, magnetic fields can significantly increase nuclear reaction rates.

Energy flow analysis of amputee walking shows a proximally-directed transfer of energy in intact limbs, compared to a distally-directed transfer in prosthetic limbs at push-off.

PubMed

Weinert-Aplin, R A; Howard, D; Twiste, M; Jarvis, H L; Bennett, A N; Baker, R J

2017-01-01

Reduced capacity and increased metabolic cost of walking occurs in amputees, despite advances in prosthetic componentry. Joint powers can quantify deficiencies in prosthetic gait, but do not reveal how energy is exchanged between limb segments. This study aimed to quantify these energy exchanges during amputee walking. Optical motion and forceplate data collected during walking at a self-selected speed for cohorts of 10 controls, 10 unilateral trans-tibial, 10 unilateral trans-femoral and 10 bilateral trans-femoral amputees were used to determine the energy exchanges between lower limb segments. At push-off, consistent thigh and shank segment powers were observed between amputee groups (1.12W/kg vs. 1.05W/kg for intact limbs and 0.97W/kg vs. 0.99W/kg for prosthetic limbs), and reduced prosthetic ankle power, particularly in trans-femoral amputees (3.12W/kg vs. 0.87W/kg). Proximally-directed energy exchange was observed in the intact limbs of amputees and controls, while prosthetic limbs displayed distally-directed energy exchanges at the knee and hip. This study used energy flow analysis to show a reversal in the direction in which energy is exchanged between prosthetic limb segments at push-off. This reversal was required to provide sufficient energy to propel the limb segments and is likely a direct result of the lack of push-off power at the prosthetic ankle, particularly in trans-femoral amputees, and leads to their increased metabolic cost of walking. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

Comparison of adsorption equilibrium models for the study of CL-, NO3- and SO4(2-) removal from aqueous solutions by an anion exchange resin.

PubMed

Dron, Julien; Dodi, Alain

2011-06-15

The removal of chloride, nitrate and sulfate ions from aqueous solutions by a macroporous resin is studied through the ion exchange systems OH(-)/Cl(-), OH(-)/NO(3)(-), OH(-)/SO(4)(2-), and HCO(3)(-)/Cl(-), Cl(-)/NO(3)(-), Cl(-)/SO(4)(2-). They are investigated by means of Langmuir, Freundlich, Dubinin-Radushkevitch (D-R) and Dubinin-Astakhov (D-A) single-component adsorption isotherms. The sorption parameters and the fitting of the models are determined by nonlinear regression and discussed. The Langmuir model provides a fair estimation of the sorption capacity whatever the system under study, on the contrary to Freundlich and D-R models. The adsorption energies deduced from Dubinin and Langmuir isotherms are in good agreement, and the surface parameter of the D-A isotherm appears consistent. All models agree on the order of affinity OH(-)

La and Al co-doped CaMnO 3 perovskite oxides: From interplay of surface properties to anion exchange membrane fuel cell performance

DOE PAGES

Dzara, Michael J.; Christ, Jason M.; Joghee, Prabhuram; ...

2017-09-01

This work reports the first account of perovskite oxide and carbon composite oxygen reduction reaction (ORR) catalysts integrated into anion exchange membrane fuel cells (AEMFCs). Perovskite oxides with a theoretical stoichiometry of Ca 0.9La 0.1Al 0.1Mn 0.9O 3-δ are synthesized by an aerogel method and calcined at various temperatures, resulting in a set of materials with varied surface chemistry and surface area. Material composition is evaluated by X-ray diffraction, energy dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. The perovskite oxide calcined at 800 degrees C shows the importance of balance between surface area, purity of the perovskite phase, and surfacemore » composition, resulting in the highest ORR mass activity when evaluated in rotating disk electrodes. Integration of this catalyst into AEMFCs reveals that the best AEMFC performance is obtained when using composites with 30:70 perovskite oxide:carbon composition. Doubling the loading leads to an increase in the power density from 30 to 76 mW cm -2. The AEMFC prepared with a composite based on perovskite oxide and N-carbon achieves a power density of 44 mW cm -2, demonstrating an ~50% increase when compared to the highest performing composite with undoped carbon at the same loading.« less

How The Army Can Be An Environmental Paragon Through Energy

DTIC Science & Technology

2005-04-01

with recycled energy efficient material . Installing solar heating and solar energy devices on all new buildings will allow water to be heated ...ground heat exchanger , heat pump, and ductwork to deliver the air. The heat exchanger consists of pipes (a loop) buried under the ground close to a...building. Water or water plus antifreeze flows through the heat exchanger pipes absorbing heat (in the winter) and giving up heat (in the summer

Free energy calculations of short peptide chains using Adaptively Biased Molecular Dynamics

NASA Astrophysics Data System (ADS)

Karpusenka, Vadzim; Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2008-10-01

We performed a computational study of monomer peptides composed of methionine, alanine, leucine, glutamate, lysine (all amino acids with a helix-forming propensities); and proline, glycine tyrosine, serine, arginine (which all have poor helix-forming propensities). The free energy landscapes as a function of the handedness and radius of gyration have been calculated using the recently introduced Adaptively Biased Molecular Dynamics (ABMD) method, combined with replica exchange, multiple walkers, and post-processing Umbrella Correction (UC). Minima that correspond to some of the left- and right-handed 310-, α- and π-helixes were identified by secondary structure assignment methods (DSSP, Stride). The resulting free energy surface (FES) and the subsequent steered molecular dynamics (SMD) simulation results are in agreement with the empirical evidence of preferred secondary structures for the peptide chains considered.

Chemistry of sustainability-Part I: Carbon dioxide as an organic synthon and Part II: Study of thermodynamics of cation exchange reactions in semiconductor nanocrystals

NASA Astrophysics Data System (ADS)

Sathe, Ajay A.

Sustainability is an important part of the design and development of new chemical and energy conversion processes. Simply put sustainability is the ability to meet our needs without sacrificing the ability of the next generations to meet theirs. This thesis describes our efforts in developing two orthogonal strategies for the fixation of CO2 by utilizing high energy intermediates which are generated via oxidative or reductive processes on common organic substrates and of thermochemical measurements of cation exchange reactions which will aid the development of new materials relevant for energy conversion and storage. The first chapter lays a background for the challenges and opportunities for the use of CO2 in organic synthesis. The rapidly growing field of continuous flow processing in organic synthesis is introduced, and its importance in the development of sustainable chemical conversions is highlighted. The second chapter describes the development of a novel route to alpha-amino acids via reductive carboxylation of imines. A mechanistic proposal is presented and the reaction is shown to proceed through the intermediacy of alpha-amino alkyl metal species. Possible strategies for designing catalytic and enantioselective variants of the reaction are presented. The third chapter describes the development of a catalytic oxidative carboxylation of olefins to yield cyclic carbonates. The importance of flow chemistry and membrane separation is demonstrated by allowing the combination of mutually incompatible reagents in a single reaction sequence. While the use of carbon dioxide for synthesis of organic fine chemicals is not expected to help reduce the atmospheric carbon dioxide levels, or tackle climate change, it certainly has the potential to reduce our dependence on non-sustainable carbon feedstocks, and help achieve a carbon neutral chemical life cycle. Having described the use of carbon dioxide and flow chemistry for sustainable chemical conversion, the fourth chapter introduces the role of nanomaterials in sustainable solar energy conversion and storage. The use of cation exchange reactions in nanocrystals to access novel materials is highlighted. Despite having shown tremendous promise in the synthetic applications, the fundamental measurements of the thermodynamic and kinetic parameters of a cation exchange reaction are largely non-existent. This impedes the future growth of this powerful methodology. The technique of isothermal titration calorimetry is introduced, and its importance to studying the thermochemical changes occurring during cation exchange is outlined. The final chapter presents results obtained from the isothermal titration calorimetry on the prototypical cation exchange reaction between cadmium selenide and silver ions. The role of nanoparticle size, identity of the silver salt, solvent, surface ligands and temperature is studied. Recommendations for future investigations using ITC as well as other characterization techniques for discerning the kinetics of cation exchange are presented. I believe that a more unified mechanistic understanding of the cation exchange process in nanomaterials will aid the development of more efficient and robust materials for applications in a wide variety of fields.