Polar surface energies of iono-covalent materials: implications of a charge-transfer model tested on Li2FeSiO4 surfaces.

PubMed

Hörmann, Nicolas G; Groß, Axel

2014-07-21

The ionic compounds that are used as electrode materials in Li-based rechargeable batteries can exhibit polar surfaces that in general have high surface energies. We derive an analytical estimate for the surface energy of such polar surfaces assuming charge redistribution as a polarity compensating mechanism. The polar contribution to the converged surface energy is found to be proportional to the bandgap multiplied by the surface charge necessary to compensate for the depolarization field, and some higher order correction terms that depend on the specific surface. Other features, such as convergence behavior, coincide with published results. General conclusions are drawn on how to perform polar surface energy calculations in a slab configuration and upper boundaries of "purely" polar surface energies are estimated. Furthermore, we compare these findings with results obtained in a density functional theory study of Li(2)FeSiO(4) surfaces. We show that typical polar features are observed and provide a decomposition of surface energies into polar and local bond-cutting contributions for 29 different surfaces. We show that the model is able to explain subtle differences of GGA and GGA+U surface energy calculations. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

SSE Data and Information Page

Atmospheric Science Data Center

2018-04-04

Surface meteorology and Solar Energy (SSE) Data and Information A new POWER home page ... The Release 6.0 Surface meteorology and Solar Energy (SSE) data set contains parameters formulated for assessing and designing renewable energy systems. This latest release contains new parameters based on ...

Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice.

PubMed

Douillard, J M; Henry, M

2003-07-15

A very simple route to calculation of the surface energy of solids is proposed because this value is very difficult to determine experimentally. The first step is the calculation of the attractive part of the electrostatic energy of crystals. The partial charges used in this calculation are obtained by using electronegativity equalization and scales of electronegativity and hardness deduced from physical characteristics of the atom. The lattice energies of the infinite crystal and of semi-infinite layers are then compared. The difference is related to the energy of cohesion and then to the surface energy. Very good results are obtained with ice, if one compares with the surface energy of liquid water, which is generally considered a good approximation of the surface energy of ice.

Fuzzy Performance between Surface Fitting and Energy Distribution in Turbulence Runner

PubMed Central

Liang, Zhongwei; Liu, Xiaochu; Ye, Bangyan; Brauwer, Richard Kars

2012-01-01

Because the application of surface fitting algorithms exerts a considerable fuzzy influence on the mathematical features of kinetic energy distribution, their relation mechanism in different external conditional parameters must be quantitatively analyzed. Through determining the kinetic energy value of each selected representative position coordinate point by calculating kinetic energy parameters, several typical algorithms of complicated surface fitting are applied for constructing microkinetic energy distribution surface models in the objective turbulence runner with those obtained kinetic energy values. On the base of calculating the newly proposed mathematical features, we construct fuzzy evaluation data sequence and present a new three-dimensional fuzzy quantitative evaluation method; then the value change tendencies of kinetic energy distribution surface features can be clearly quantified, and the fuzzy performance mechanism discipline between the performance results of surface fitting algorithms, the spatial features of turbulence kinetic energy distribution surface, and their respective environmental parameter conditions can be quantitatively analyzed in detail, which results in the acquirement of final conclusions concerning the inherent turbulence kinetic energy distribution performance mechanism and its mathematical relation. A further turbulence energy quantitative study can be ensured. PMID:23213287

Urban surface energy fluxes based on remotely-sensed data and micrometeorological measurements over the Kansai area, Japan

NASA Astrophysics Data System (ADS)

Sukeyasu, T.; Ueyama, M.; Ando, T.; Kosugi, Y.; Kominami, Y.

2017-12-01

The urban heat island is associated with land cover changes and increases in anthropogenic heat fluxes. Clear understanding of the surface energy budget at urban area is the most important for evaluating the urban heat island. In this study, we develop a model based on remotely-sensed data for the Kansai area in Japan and clarify temporal transitions and spatial distributions of the surface energy flux from 2000 to 2016. The model calculated the surface energy fluxes based on various satellite and GIS products. The model used land surface temperature, surface emissivity, air temperature, albedo, downward shortwave radiation and land cover/use type from the moderate resolution imaging spectroradiometer (MODIS) under cloud free skies from 2000 to 2016 over the Kansai area in Japan (34 to 35 ° N, 135 to 136 ° E). Net radiation was estimated by a radiation budget of upward/downward shortwave and longwave radiation. Sensible heat flux was estimated by a bulk aerodynamic method. Anthropogenic heat flux was estimated by the inventory data. Latent heat flux was examined with residues of the energy budget and parameterization of bulk transfer coefficients. We validated the model using observed fluxes from five eddy-covariance measurement sites: three urban sites and two forested sites. The estimated net radiation roughly agreed with the observations, but the sensible heat flux were underestimated. Based on the modeled spatial distributions of the fluxes, the daytime net radiation in the forested area was larger than those in the urban area, owing to higher albedo and land surface temperatures in the urban area than the forested area. The estimated anthropogenic heat flux was high in the summer and winter periods due to increases in energy-requirements.

Thermodynamics of rough colloidal surfaces

NASA Astrophysics Data System (ADS)

Goldstein, Raymond E.; Halsey, Thomas C.; Leibig, Michael

1991-03-01

In Debye-Hückel theory, the free energy of an electric double layer near a colloidal (or any other) surface can be related to the statistics of random walks near that surface. We present a numerical method based on this correspondence for the calculation of the double-layer free energy for an arbitrary charged or conducting surface. For self-similar surfaces, we propose a scaling law for the behavior of the free energy as a function of the screening length and the surface dimension. This scaling law is verified by numerical computation. Capacitance measurements on rough surfaces of, e.g., colloids can test these predictions.

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.

Micro-cone targets for producing high energy and low divergence particle beams

DOEpatents

Le Galloudec, Nathalie

2013-09-10

The present invention relates to micro-cone targets for producing high energy and low divergence particle beams. In one embodiment, the micro-cone target includes a substantially cone-shaped body including an outer surface, an inner surface, a generally flat and round, open-ended base, and a tip defining an apex. The cone-shaped body tapers along its length from the generally flat and round, open-ended base to the tip defining the apex. In addition, the outer surface and the inner surface connect the base to the tip, and the tip curves inwardly to define an outer surface that is concave, which is bounded by a rim formed at a juncture where the outer surface meets the tip.

Effects of surface treatments and bonding types on the interfacial behavior of fiber metal laminate based on magnesium alloy

NASA Astrophysics Data System (ADS)

Zhang, Xi; Ma, Quanyang; Dai, Yu; Hu, Faping; Liu, Gang; Xu, Zouyuan; Wei, Guobing; Xu, Tiancai; Zeng, Qingwen; Xie, Weidong

2018-01-01

Fiber metal laminates based on magnesium alloys (MgFML) with different surface treatments and different bonding types were tested and analyzed. By using dynamic contact angle measurement and scanning electron microscopy (SEM), it was found that phosphating treatment can significantly improve the surface energy and wettability of magnesium alloy, and the surface energy of phosphated magnesium alloy was approximately 50% higher than that of abraded-only magnesium alloy. The single cantilever beam (SCB) test showed that the interfacial fracture energies of directly bonded MgFMLs based on abraded-only magnesium and abraded + phosphated magnesium were 650 J/m2 and 1030 J/m2, respectively, whereas the interfacial fracture energies of indirectly bonded MgFMLs were 1650 J/m2 and 2260 J/m2, respectively. Phosphating treatment and modified polypropylene interleaf were observed to improve the tensile strength and interfacial fracture toughness of MgFML. In addition, the rougher surface was more conducive to enhance the bonding strength and interfacial fracture toughness of MgFML.

A non-classical Mindlin plate model incorporating microstructure, surface energy and foundation effects.

PubMed

Gao, X-L; Zhang, G Y

2016-07-01

A non-classical model for a Mindlin plate resting on an elastic foundation is developed in a general form using a modified couple stress theory, a surface elasticity theory and a two-parameter Winkler-Pasternak foundation model. It includes all five kinematic variables possible for a Mindlin plate. The equations of motion and the complete boundary conditions are obtained simultaneously through a variational formulation based on Hamilton's principle, and the microstructure, surface energy and foundation effects are treated in a unified manner. The newly developed model contains one material length-scale parameter to describe the microstructure effect, three surface elastic constants to account for the surface energy effect, and two foundation parameters to capture the foundation effect. The current non-classical plate model reduces to its classical elasticity-based counterpart when the microstructure, surface energy and foundation effects are all suppressed. In addition, the new model includes the Mindlin plate models considering the microstructure dependence or the surface energy effect or the foundation influence alone as special cases, recovers the Kirchhoff plate model incorporating the microstructure, surface energy and foundation effects, and degenerates to the Timoshenko beam model including the microstructure effect. To illustrate the new Mindlin plate model, the static bending and free vibration problems of a simply supported rectangular plate are analytically solved by directly applying the general formulae derived.

A non-classical Mindlin plate model incorporating microstructure, surface energy and foundation effects

PubMed Central

Zhang, G. Y.

2016-01-01

A non-classical model for a Mindlin plate resting on an elastic foundation is developed in a general form using a modified couple stress theory, a surface elasticity theory and a two-parameter Winkler–Pasternak foundation model. It includes all five kinematic variables possible for a Mindlin plate. The equations of motion and the complete boundary conditions are obtained simultaneously through a variational formulation based on Hamilton's principle, and the microstructure, surface energy and foundation effects are treated in a unified manner. The newly developed model contains one material length-scale parameter to describe the microstructure effect, three surface elastic constants to account for the surface energy effect, and two foundation parameters to capture the foundation effect. The current non-classical plate model reduces to its classical elasticity-based counterpart when the microstructure, surface energy and foundation effects are all suppressed. In addition, the new model includes the Mindlin plate models considering the microstructure dependence or the surface energy effect or the foundation influence alone as special cases, recovers the Kirchhoff plate model incorporating the microstructure, surface energy and foundation effects, and degenerates to the Timoshenko beam model including the microstructure effect. To illustrate the new Mindlin plate model, the static bending and free vibration problems of a simply supported rectangular plate are analytically solved by directly applying the general formulae derived. PMID:27493578

Model of coordination melting of crystals and anisotropy of physical and chemical properties of the surface

NASA Astrophysics Data System (ADS)

Bokarev, Valery P.; Krasnikov, Gennady Ya

2018-02-01

Based on the evaluation of the properties of crystals, such as surface energy and its anisotropy, the surface melting temperature, the anisotropy of the work function of the electron, and the anisotropy of adsorption, were shown the advantages of the model of coordination melting (MCM) in calculating the surface properties of crystals. The model of coordination melting makes it possible to calculate with an acceptable accuracy the specific surface energy of the crystals, the anisotropy of the surface energy, the habit of the natural crystals, the temperature of surface melting of the crystal, the anisotropy of the electron work function and the anisotropy of the adhesive properties of single-crystal surfaces. The advantage of our model is the simplicity of evaluating the surface properties of the crystal based on the data given in the reference literature. In this case, there is no need for a complex mathematical tool, which is used in calculations using quantum chemistry or modeling by molecular dynamics.

Global estimation of evapotranspiration using a leaf area index-based surface energy and water balance model

USDA-ARS?s Scientific Manuscript database

Studies of global hydrologic cycles, carbon cycles and climate change are greatly facilitated when global estimates of evapotranspiration (E) are available. We have developed an air-relative-humidity-based two-source (ARTS) E model that simulates the surface energy balance, soil water balance, and e...

Dynamic soft tissue deformation estimation based on energy analysis

NASA Astrophysics Data System (ADS)

Gao, Dedong; Lei, Yong; Yao, Bin

2016-10-01

The needle placement accuracy of millimeters is required in many needle-based surgeries. The tissue deformation, especially that occurring on the surface of organ tissue, affects the needle-targeting accuracy of both manual and robotic needle insertions. It is necessary to understand the mechanism of tissue deformation during needle insertion into soft tissue. In this paper, soft tissue surface deformation is investigated on the basis of continuum mechanics, where a geometry model is presented to quantitatively approximate the volume of tissue deformation. The energy-based method is presented to the dynamic process of needle insertion into soft tissue based on continuum mechanics, and the volume of the cone is exploited to quantitatively approximate the deformation on the surface of soft tissue. The external work is converted into potential, kinetic, dissipated, and strain energies during the dynamic rigid needle-tissue interactive process. The needle insertion experimental setup, consisting of a linear actuator, force sensor, needle, tissue container, and a light, is constructed while an image-based method for measuring the depth and radius of the soft tissue surface deformations is introduced to obtain the experimental data. The relationship between the changed volume of tissue deformation and the insertion parameters is created based on the law of conservation of energy, with the volume of tissue deformation having been obtained using image-based measurements. The experiments are performed on phantom specimens, and an energy-based analytical fitted model is presented to estimate the volume of tissue deformation. The experimental results show that the energy-based analytical fitted model can predict the volume of soft tissue deformation, and the root mean squared errors of the fitting model and experimental data are 0.61 and 0.25 at the velocities 2.50 mm/s and 5.00 mm/s. The estimating parameters of the soft tissue surface deformations are proven to be useful for compensating the needle-targeting error in the rigid needle insertion procedure, especially for percutaneous needle insertion into organs.

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

NASA Astrophysics Data System (ADS)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Modeling Calculation and Synthesis of Alumina Whiskers Based on the Vapor Deposition Process.

PubMed

Gong, Wei; Li, Xiangcheng; Zhu, Boquan

2017-10-17

This study simulated the bulk structure and surface energy of Al₂O₃ based on the density of states (DOS) and studied the synthesis and microstructure of one-dimensional Al₂O₃ whiskers. The simulation results indicate that the (001) surface has a higher surface energy than the others. The growth mechanism of Al₂O₃ whiskers follows vapor-solid (VS) growth. For the (001) surface with the higher surface energy, the driving force of crystal growth would be more intense in the (001) plane, and the alumina crystal would tend to grow preferentially along the direction of the (001) plane from the tip of the crystal. The Al₂O₃ grows to the shape of whisker with [001] orientation, which is proved both through modeling and experimentation.

Homogenous Surface Nucleation of Solid Polar Stratospheric Cloud Particles

NASA Technical Reports Server (NTRS)

Tabazadeh, A.; Hamill, P.; Salcedo, D.; Gore, Warren J. (Technical Monitor)

2002-01-01

A general surface nucleation rate theory is presented for the homogeneous freezing of crystalline germs on the surfaces of aqueous particles. While nucleation rates in a standard classical homogeneous freezing rate theory scale with volume, the rates in a surface-based theory scale with surface area. The theory is used to convert volume-based information on laboratory freezing rates (in units of cu cm, seconds) of nitric acid trihydrate (NAT) and nitric acid dihydrate (NAD) aerosols into surface-based values (in units of sq cm, seconds). We show that a surface-based model is capable of reproducing measured nucleation rates of NAT and NAD aerosols from concentrated aqueous HNO3 solutions in the temperature range of 165 to 205 K. Laboratory measured nucleation rates are used to derive free energies for NAT and NAD germ formation in the stratosphere. NAD germ free energies range from about 23 to 26 kcal mole, allowing for fast and efficient homogeneous NAD particle production in the stratosphere. However, NAT germ formation energies are large (greater than 26 kcal mole) enough to prevent efficient NAT particle production in the stratosphere. We show that the atmospheric NAD particle production rates based on the surface rate theory are roughly 2 orders of magnitude larger than those obtained from a standard volume-based rate theory. Atmospheric volume and surface production of NAD particles will nearly cease in the stratosphere when denitrification in the air exceeds 40 and 78%, respectively. We show that a surface-based (volume-based) homogeneous freezing rate theory gives particle production rates, which are (not) consistent with both laboratory and atmospheric data on the nucleation of solid polar stratospheric cloud particles.

Revisiting the global surface energy budgets with maximum-entropy-production model of surface heat fluxes

NASA Astrophysics Data System (ADS)

Huang, Shih-Yu; Deng, Yi; Wang, Jingfeng

2017-09-01

The maximum-entropy-production (MEP) model of surface heat fluxes, based on contemporary non-equilibrium thermodynamics, information theory, and atmospheric turbulence theory, is used to re-estimate the global surface heat fluxes. The MEP model predicted surface fluxes automatically balance the surface energy budgets at all time and space scales without the explicit use of near-surface temperature and moisture gradient, wind speed and surface roughness data. The new MEP-based global annual mean fluxes over the land surface, using input data of surface radiation, temperature data from National Aeronautics and Space Administration-Clouds and the Earth's Radiant Energy System (NASA CERES) supplemented by surface specific humidity data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA), agree closely with previous estimates. The new estimate of ocean evaporation, not using the MERRA reanalysis data as model inputs, is lower than previous estimates, while the new estimate of ocean sensible heat flux is higher than previously reported. The MEP model also produces the first global map of ocean surface heat flux that is not available from existing global reanalysis products.

Absolute surface energy calculations of Wurtzite (0001)/(000-1): a study of ZnO and GaN

NASA Astrophysics Data System (ADS)

Zhang, Jingzhao; Zhang, Yiou; Tse, Kinfai; Deng, Bei; Xu, Hu; Zhu, Junyi

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating dangling bond energy of asymmetrically bonded surface atoms. We used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches, for both GGA and HSE. And the surface energies of (0001)/(000-1) surfaces of wurtzite ZnO and GaN we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group I and group VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces. Part of the computing resources was provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project code of 4053134 at CUHK.

Rapid spectrophotometric method for determining surface free energy of microalgal cells.

PubMed

Zhang, Xinru; Jiang, Zeyi; Li, Mengyin; Zhang, Xinxin; Wang, Ge; Chou, Aihui; Chen, Liang; Yan, Hai; Zuo, Yi Y

2014-09-02

Microalgae are one of the most promising renewable energy sources with environmental sustainability. The surface free energy of microalgal cells determines their biofouling and bioflocculation behavior and hence plays an important role in microalgae cultivation and harvesting. To date, the surface energetic properties of microalgal cells are still rarely studied. We developed a novel spectrophotometric method for directly determining the surface free energy of microalgal cells. The principles of this method are based on analyzing colloidal stability of microalgae suspensions. We have shown that this method can effectively differentiate the surface free energy of four microalgal strains, i.e., marine Chlorella sp., marine Nannochloris oculata, freshwater autotrophic Chlorella sp., and freshwater heterotrophic Chlorella sp. With advantages of high-throughput and simplicity, this new spectrophotometric method has the potential to evolve into a standard method for measuring the surface free energy of cells and abiotic particles.

A continuum state variable theory to model the size-dependent surface energy of nanostructures.

PubMed

Jamshidian, Mostafa; Thamburaja, Prakash; Rabczuk, Timon

2015-10-14

We propose a continuum-based state variable theory to quantify the excess surface free energy density throughout a nanostructure. The size-dependent effect exhibited by nanoplates and spherical nanoparticles i.e. the reduction of surface energy with reducing nanostructure size is well-captured by our continuum state variable theory. Our constitutive theory is also able to predict the reducing energetic difference between the surface and interior (bulk) portions of a nanostructure with decreasing nanostructure size.

Seasonal and interannual variability in surface energy partitioning and vegetation cover with grazing at shortgrass steppe

USDA-ARS?s Scientific Manuscript database

We evaluated shortgrass steppe energy budgets based on the Bowen Ratio Energy Balance method for three different grazing intensity treatments at the Central Plains Experimental Range Long-Term Ecological Research (CPER-LTER) site. We tested the correlations between aboveground biomass and surface en...

Development, Integration and Utilization of Surface Nuclear Energy Sources for Exploration Missions

NASA Technical Reports Server (NTRS)

Houts, Michael G.; Schmidt, George R.; Bragg-Sitton, Shannon; Hickman, Robert; Hissam, Andy; Houston, Vance; Martin, Jim; Mireles, Omar; Reid, Bob; Schneider, Todd

2005-01-01

Throughout the past five decades numerous studies have identified nuclear energy as an enhancing or enabling technology for human surface exploration missions. Nuclear energy sources were used to provide electricity on Apollo missions 12, 14, 15, 16, and 17, and on the Mars Viking landers. Nuclear energy sources were used to provide heat on the Pathfinder; Spirit, and Discovery rovers. Scenarios have been proposed that utilize -1 kWe radioisotope systems for early missions, followed by fission systems in the 10 - 30 kWe range when energy requirements increase. A fission energy source unit size of approximately 150 kWt has been proposed based on previous lunar and Mars base architecture studies. Such a unit could support both early and advanced bases through a building block approach.

HCl dissociating on a rigid Au(111) surface: A six-dimensional quantum mechanical study on a new potential energy surface based on the RPBE functional.

PubMed

Liu, Tianhui; Fu, Bina; Zhang, Dong H

2017-04-28

The dissociative chemisorption of HCl on the Au(111) surface has recently been an interesting and important subject, regarding the discrepancy between the theoretical dissociation probabilities and the experimental sticking probabilities. We here constructed an accurate full-dimensional (six-dimensional (6D)) potential energy surface (PES) based on the density functional theory (DFT) with the revised Perdew-Burke-Ernzerhof (RPBE) functional, and performed 6D quantum mechanical (QM) calculations for HCl dissociating on a rigid Au(111) surface. The effects of vibrational excitations, rotational orientations, and site-averaging approximation on the present RPBE PES are investigated. Due to the much higher barrier height obtained on the RPBE PES than on the PW91 PES, the agreement between the present theoretical and experimental results is greatly improved. In particular, at the very low kinetic energy, the QM-RPBE dissociation probability agrees well with the experimental data. However, the computed QM-RPBE reaction probabilities are still markedly different from the experimental values at most of the energy regions. In addition, the QM-RPBE results achieve good agreement with the recent ab initio molecular dynamics calculations based on the RPBE functional at high kinetic energies.

Hot-electron-based solar energy conversion with metal-semiconductor nanodiodes.

PubMed

Lee, Young Keun; Lee, Hyosun; Lee, Changhwan; Hwang, Euyheon; Park, Jeong Young

2016-06-29

Energy dissipation at metal surfaces or interfaces between a metal and a dielectric generally results from elementary excitations, including phonons and electronic excitation, once external energy is deposited to the surface/interface during exothermic chemical processes or an electromagnetic wave incident. In this paper, we outline recent research activities to develop energy conversion devices based on hot electrons. We found that photon energy can be directly converted to hot electrons and that hot electrons flow through the interface of metal-semiconductor nanodiodes where a Schottky barrier is formed and the energy barrier is much lower than the work function of the metal. The detection of hot electron flow can be successfully measured using the photocurrent; we measured the photoyield of photoemission with incident photons-to-current conversion efficiency (IPCE). We also show that surface plasmons (i.e. the collective oscillation of conduction band electrons induced by interaction with an electromagnetic field) are excited on a rough metal surface and subsequently decay into secondary electrons, which gives rise to enhancement of the IPCE. Furthermore, the unique optical behavior of surface plasmons can be coupled with dye molecules, suggesting the possibility for producing additional channels for hot electron generation.

Application of remote sensing-based two-source energy balance model for mapping field surface fluxes with composite and component surface temperatures

USDA-ARS?s Scientific Manuscript database

Operational application of a remote sensing-based two source energy balance model (TSEB) to estimate evaportranspiration (ET) and the components evaporation (E), transpiration (T) at a range of space and time scales is very useful for managing water resources in arid and semiarid watersheds. The TSE...

Mapping surface energy balance components by combining Landsat Thematic Mapper and ground-based meteorological data

NASA Technical Reports Server (NTRS)

Moran, M. Susan; Jackson, Ray D.; Raymond, Lee H.; Gay, Lloyd W.; Slater, Philip N.

1989-01-01

Surface energy balance components were evaluated by combining satellite-based spectral data with on-site measurements of solar irradiance, air temperature, wind speed, and vapor pressure. Maps of latent heat flux density and net radiant flux density were produced using Landsat TM data for three dates. The TM-based estimates differed from Bowen-ratio and aircraft-based estimates by less than 12 percent over mature fields of cotton, wheat, and alfalfa.

Local mass and energy transports in evaporation processes from a vapor-liquid interface in a slit pore based on molecular dynamics

NASA Astrophysics Data System (ADS)

Fujiwara, K.; Shibahara, M.

2018-02-01

Molecular evaporation processes from a vapor-liquid interface formed in a slit-like pore were examined based on the classical molecular dynamics method, in order to elucidate a molecular mechanism of local mass and energy transports in a slit. The calculation system consisted of monatomic molecules and atoms which interact through the 12-6 Lennard-Jones potential. At first, a liquid was situated in a slit with a vapor-liquid interface, and instantaneous amounts of the mass and energy fluxes defined locally in the slit were obtained in two dimensions to reveal local fluctuation properties of the fluid in equilibrium states. Then, imposing a temperature gradient in the calculation system, non-equilibrium evaporation processes in the slit were investigated in details based on the local mass and energy fluxes. In this study, we focused on the fluid which is in the vicinity of the solid surface and in contact with the vapor phase. In the non-equilibrium evaporation processes, the results revealed that the local energy transport mechanism in the vicinity of the solid surface is different from that of the vapor phase, especially in the case of the relatively strong fluid-solid interaction. The results also revealed that the local mass transport in the vicinity of the solid surface can be interpreted based on the mechanism of the local energy transport, and the mechanism provides valuable information about pictures of the evaporation phenomena especially in the vicinity of the hydrophilic surfaces. It suggests that evaluating and changing this mechanism of the local energy transport are necessary to control the local mass flux more precisely in the vicinity of the solid surface.

An intercomparison and validation of satellite-based surface radiative energy flux estimates over the Arctic

NASA Astrophysics Data System (ADS)

Riihelä, Aku; Key, Jeffrey R.; Meirink, Jan Fokke; Kuipers Munneke, Peter; Palo, Timo; Karlsson, Karl-Göran

2017-05-01

Accurate determination of radiative energy fluxes over the Arctic is of crucial importance for understanding atmosphere-surface interactions, melt and refreezing cycles of the snow and ice cover, and the role of the Arctic in the global energy budget. Satellite-based estimates can provide comprehensive spatiotemporal coverage, but the accuracy and comparability of the existing data sets must be ascertained to facilitate their use. Here we compare radiative flux estimates from Clouds and the Earth's Radiant Energy System (CERES) Synoptic 1-degree (SYN1deg)/Energy Balanced and Filled, Global Energy and Water Cycle Experiment (GEWEX) surface energy budget, and our own experimental FluxNet / Satellite Application Facility on Climate Monitoring cLoud, Albedo and RAdiation (CLARA) data against in situ observations over Arctic sea ice and the Greenland Ice Sheet during summer of 2007. In general, CERES SYN1deg flux estimates agree best with in situ measurements, although with two particular limitations: (1) over sea ice the upwelling shortwave flux in CERES SYN1deg appears to be underestimated because of an underestimated surface albedo and (2) the CERES SYN1deg upwelling longwave flux over sea ice saturates during midsummer. The Advanced Very High Resolution Radiometer-based GEWEX and FluxNet-CLARA flux estimates generally show a larger range in retrieval errors relative to CERES, with contrasting tendencies relative to each other. The largest source of retrieval error in the FluxNet-CLARA downwelling shortwave flux is shown to be an overestimated cloud optical thickness. The results illustrate that satellite-based flux estimates over the Arctic are not yet homogeneous and that further efforts are necessary to investigate the differences in the surface and cloud properties which lead to disagreements in flux retrievals.

Surface morphology effects in a vibration based triboelectric energy harvester

NASA Astrophysics Data System (ADS)

Nafari, A.; Sodano, H. A.

2018-01-01

Despite the abundance of ambient mechanical energy in our environment, it is often neglected and left unused. However, recent studies have demonstrated that mechanical vibrations can be harvested and used to power small wireless electronic devices, such as micro electromechanical sensors (MEMS) and actuators. Most commonly, these energy harvesters convert vibration into electrical energy by utilizing piezoelectric, electromagnetic or electrostatic effects. Recently, triboelectric based energy harvesters have shown to be among the simplest and most cost-effective techniques for scavenging mechanical energy. The basis of triboelectric energy harvesters is the periodic contact and separation of two surfaces with opposite triboelectric properties which results in induced charge flow through an external load. Here, a vibration driven triboelectric nanogenerator (TENG) is fabricated and the effect of micro/nano scale surface modification is studied. The TENG produces electrical energy on the basis of periodic out-of-plane charge separation between gold and polydimethylsiloxane (PDMS) with opposite triboelectric charge polarities. By introducing micro/nano scale surface modifications to the PDMS and gold, the TENG’s power output is further enhanced. This work demonstrates that the morphology of the surfaces in a TENG device is important and by increasing the effective surface area through micro/nano scale modification, the power output of the device can increase by 118%. Moreover, it is shown that unlike many TENGs proposed in the literature, the fabricated device has a high RMS open circuit voltage and short circuit current and can perform for an extended period of time.

Rapid infrared heating of a surface

DOEpatents

Sikka, Vinod K.; Blue, Craig A.; Ohriner, Evan Keith

2002-01-01

High energy flux infrared heaters are used to treat an object having a surface section and a base section such that a desired characteristic of the surface section is physically, chemically, or phasically changed while the base section remains unchanged.

Rapid infrared heating of a surface

DOEpatents

Sikka, Vinod K.; Blue, Craig A.; Ohriner, Evan Keith

2001-01-01

High energy flux infrared heaters are used to treat an object having a surface section and a base section such that a desired characteristic of the surface section is physically, chemically, or phasically changed while the base section remains unchanged.

Rapid infrared heating of a surface

DOEpatents

Sikka, Vinod K.; Blue, Craig A.; Ohriner, Evan Keith

2003-12-23

High energy flux infrared heaters are used to treat an object having a surface section and a base section such that a desired characteristic of the surface section is physically, chemically, or phasically changed while the base section remains unchanged.

Triboelectric energy harvesting with surface-charge-fixed polymer based on ionic liquid

PubMed Central

Sano, Chikako; Mitsuya, Hiroyuki; Ono, Shimpei; Miwa, Kazumoto; Toshiyoshi, Hiroshi; Fujita, Hiroyuki

2018-01-01

Abstract A novel triboelectric energy harvester has been developed using an ionic liquid polymer with cations fixed at the surface. In this report, the fabrication of the device and the characterization of its energy harvesting performance are detailed. An electrical double layer was induced in the ionic liquid polymer precursor to attract the cations to the surface where they are immobilized using a UV-based crosslinking reaction. The finalized polymer is capable of generating an electrical current when contacted by a metal electrode. Using this property, energy harvesting experiments were conducted by cyclically contacting a gold-surface electrode with the charge fixed surface of the polymer. Control experiments verified the effect of immobilizing the cations at the surface. By synthesizing a polymer with the optimal composition ratio of ionic liquid to macromonomer, an output of 77 nW/cm2 was obtained with a load resistance of 1 MΩ at 1 Hz. This tuneable power supply with a μA level current output may contribute to Internet of Things networks requiring numerous sensor nodes at remote places in the environment. PMID:29707070

A novel carbon electrode material for highly improved EDLC performance.

PubMed

Fang, Baizeng; Binder, Leo

2006-04-20

Porous materials, developed by grafting functional groups through chemical surface modification with a surfactant, represent an innovative concept in energy storage. This work reports, in detail, the first practical realization of a novel carbon electrode based on grafting of vinyltrimethoxysilane (vtmos) functional group for energy storage in electric double layer capacitor (EDLC). Surface modification with surfactant vtmos enhances the hydrophobisation of activated carbon and the affinity toward propylene carbonate (PC) solvent, which improves the wettability of activated carbon in the electrolyte solution based on PC solvent, resulting in not only a lower resistance to the transport of electrolyte ions within micropores of activated carbon but also more usable surface area for the formation of electric double layer, and accordingly, higher specific capacitance, energy density, and power capability available from the capacitor based on modified carbon. Especially, the effects from surface modification become superior at higher discharge rate, at which much better EDLC performance (i.e., much higher energy density and power capability) has been achieved by the modified carbon, suggesting that the modified carbon is a novel and very promising electrode material of EDLC for large current applications where both high energy density and power capability are required.

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.

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

PubMed

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE PAGES

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

2017-05-17

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Utility of remote sensing-based surface energy balance models to track water stress in rain-fed switchgrass under dry and wet conditions

USDA-ARS?s Scientific Manuscript database

The ability of remote sensing-based surface energy balance (SEB) models to track water stress in rain-fed switchgrass has not been explored yet. In this paper, the theoretical framework of crop water stress index (CWSI) was utilized to estimate CWSI in rain-fed switchgrass (Panicum virgatum L.) usin...

Recent Progress in Bionic Condensate Microdrop Self-Propelling Surfaces.

PubMed

Gong, Xiaojing; Gao, Xuefeng; Jiang, Lei

2017-12-01

Bionic condensate microdrop self-propelling (CMDSP) surfaces are attracting increased attention as novel, low-adhesivity superhydrophobic surfaces due to their value in fundamental research and technological innovation, e.g., for enhancing heat transfer, energy-effective antifreezing, and electrostatic energy harvesting. Here, the focus is on recent progress in bionic CMDSP surfaces. Metal-based CMDSP surfaces, which are the most promising in their respective fields, are highlighted for use in future applications. The selected topics are divided into four sections: biological prototypes, mechanism and construction rules, fabrication, and applications of metal-based CMDSP surfaces. Finally, the challenges and future development trends in bionic CMDSP surfaces are envisioned, especially the utilization of potential bionic inspiration in the design of more advanced CMDSP surfaces. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Investigation of the surface free energy of the ITO thin films deposited under different working pressure

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

Özen, Soner, E-mail: osoner@ogu.edu.tr; Pat, Suat; Korkmaz, Şadan

This study discusses the influence of working pressure on the surface energy of the ITO thin films produced by radio frequency magnetron sputtering method. Optical tensiometer (Attension Theta Lite) is used for evaluating wetting behavior of the water droplet on the film surface and Equation of State method was selected to determine surface free energy for this study. Equation of state method does not divide the surface tension into different components such as polar, dispersive, acid-base. It is calculated the surfaces’ free energy measuring the contact angle with a single liquid. The surface free energy value was in the rangemore » of 15-31 mN/m. Also, the transmittances were determined in the wavelength range between 200 and 1000 nm using the UNICO 4802 UV-Vis double beam spectrophotometer. Transmittances of the produced ITO thin films are greater than %70 in the visible range.« less

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

NASA Astrophysics Data System (ADS)

Balpande, Suresh S.; Pande, Rajesh S.

2016-04-01

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition to this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

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

Balpande, Suresh S., E-mail: balpandes@rknec.edu; Pande, Rajesh S.

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition tomore » this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.« less

Surface Tension Mediated Under-Water Adhesion of Rigid Spheres on Soft, Charged Surfaces

NASA Astrophysics Data System (ADS)

Sinha, Shayandev; Das, Siddhartha

2015-11-01

Understanding the phenomenon of surface-tension-mediated under-water adhesion is necessary for studying a plethora of physiological and technical phenomena, such as the uptake of bacteria or nanoparticle by cells, attachment of virus on bacterial surfaces, biofouling on large ocean vessels and marine devices, etc. This adhesion phenomenon becomes highly non-trivial in case the soft surface where the adhesion occurs is also charged. Here we propose a theory for analyzing such an under-water adhesion of a rigid sphere on a soft, charged surface, represented by a grafted polyelectrolyte layer (PEL). We develop a model based on the minimization of free energy that, in addition to considering the elastic and the surface-tension-mediated adhesion energies, also accounts for the PEL electric double layer (EDL) induced electrostatic energies. We show that in the presence of surface charges, adhesion gets enhanced. This can be explained by the fact that the increase in the elastic energy is better balanced by the lowering of the EDL energy associated with the adhesion process. The entire behaviour is further dictated by the surface tension components that govern the adhesion energy.

Effect of surface treatment on the corrosion properties of magnesium-based fibre metal laminate

NASA Astrophysics Data System (ADS)

Zhang, X.; Zhang, Y.; Ma, Q. Y.; Dai, Y.; Hu, F. P.; Wei, G. B.; Xu, T. C.; Zeng, Q. W.; Wang, S. Z.; Xie, W. D.

2017-02-01

The surface roughness, weight of phosphating film and wettability of magnesium alloy substrates after abrasion and phosphating treatment were investigated in this work. The interfacial bonding and corrosion properties of a magnesium-based fibre metal laminate (MgFML) were analysed. The results showed that the wettability of the magnesium alloy was greatly influenced by the surface roughness, and the rough surface possessed a larger surface energy and better wettability. The surface energy and wettability of the magnesium alloy were significantly improved by the phosphating treatment. After phosphating for 5 min, a phosphating film with a double-layer structure was formed on the magnesium substrate, and the weight of the phosphating film and the surface energy reached their maximum values. The surface energies of the phosphated substrate after abrasion with #120 and #3000 grit abrasive papers were 84.31 mJ/m2 and 83.65 mJ/m2, respectively. The wettability of the phosphated magnesium was significantly better than the abraded magnesium. The phosphated AZ31B sheet had a better corrosion resistance than the abraded AZ31B sheet within short times. The corrosion resistance of the magnesium alloy was greatly increased by being composited with glass fibre/epoxy prepregs.

Topography and surface energy dependent calcium phosphate formation on Sol-Gel derived TiO2 coatings.

PubMed

Järn, Mikael; Areva, Sami; Pore, Viljami; Peltonen, Jouko; Linden, Mika

2006-09-12

Heterogeneous nucleation and growth of calcium phosphate (CaP) on sol-gel derived TiO(2) coatings was investigated in terms of surface topography and surface energy. The topography of the coatings was derived from AFM measurements, while the surface energy was determined with contact angle measurements. The degree of precipitation was examined with scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The precipitation of CaP was found to be dependent on both topography and surface energy. A high roughness value when combining the RMS roughness parameter S(q) with the number of local maxima per unit area parameter S(ds) enhances CaP formation. The hydrophilicity of the coating was also found to be of importance for CaP formation. We suggest that the water contact angle, which is a direct measure of the hydrophilicity of the surface, may be used to evaluate the surface energy dependent precipitation kinetics rather than using the often applied Lewis base parameter.

Atomic-scale luminescence measurement and theoretical analysis unveiling electron energy dissipation at a p-type GaAs(110) surface.

PubMed

Imada, Hiroshi; Miwa, Kuniyuki; Jung, Jaehoon; Shimizu, Tomoko K; Yamamoto, Naoki; Kim, Yousoo

2015-09-11

Luminescence of p-type GaAs was induced by electron injection from the tip of a scanning tunnelling microscope into a GaAs(110) surface. Atomically-resolved photon maps revealed a significant reduction in luminescence intensity at surface electronic states localized near Ga atoms. Theoretical analysis based on first principles calculations and a rate equation approach was performed to describe the perspective of electron energy dissipation at the surface. Our study reveals that non-radiative recombination through the surface states (SS) is a dominant process for the electron energy dissipation at the surface, which is suggestive of the fast scattering of injected electrons into the SS.

Ab Initio-Based Predictions of Hydrocarbon Combustion Chemistry

DTIC Science & Technology

2015-07-15

There are two prime objectives of the research. One is to develop and apply efficient methods for using ab initio potential energy surfaces (PESs...31-Mar-2015 Approved for Public Release; Distribution Unlimited Final Report: Ab Initio -Based Predictions of Hydrocarbon Combustion Chemistry The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 hydrocarbon combustion, ab initio quantum chemistry, potential energy surfaces, chemical

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

Wagner, Albert F., E-mail: wagner@anl.gov; Dawes, Richard; Continetti, Robert E.

The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO{sub 2} on several recent ab initio potential energy surfaces for the HOCO system. The tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. The resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experimentmore » occurring for the PIP-NN surface based on UCCSD(T)-F12a/AVTZ electronic structure calculations and also a partial surface constructed for this study based on CASPT2/AVDZ electronic structure calculations. These two surfaces differ in barrier height by 1.6 kcal/mol but when matched at the saddle point have an almost identical shape along their reaction paths. The PIP surface is a less accurate fit to a smaller ab initio data set than that used for PIP-NN and its computed survival fractions are somewhat inferior to PIP-NN. The LTSH potential energy surface is the oldest surface examined and is qualitatively incompatible with experiment. This surface also has a small discontinuity that is easily repaired. On each surface, four different approximate tunneling methods are compared but only the small curvature tunneling method and the improved semiclassical transition state method produce useful results on all four surfaces. The results of these two methods are generally comparable and in qualitative agreement with experiment on the PIP-NN and CASPT2 surfaces. The original semiclassical transition state theory method produces qualitatively incorrect tunneling probabilities on all surfaces except the PIP. The Eckart tunneling method uses the least amount of information about the reaction path and produces too high a tunneling probability on PIP-NN surface, leading to survival fractions that peak at half their measured values.« less

Evaluation of Two Energy Balance Closure Parametrizations

NASA Astrophysics Data System (ADS)

Eder, Fabian; De Roo, Frederik; Kohnert, Katrin; Desjardins, Raymond L.; Schmid, Hans Peter; Mauder, Matthias

2014-05-01

A general lack of energy balance closure indicates that tower-based eddy-covariance (EC) measurements underestimate turbulent heat fluxes, which calls for robust correction schemes. Two parametrization approaches that can be found in the literature were tested using data from the Canadian Twin Otter research aircraft and from tower-based measurements of the German Terrestrial Environmental Observatories (TERENO) programme. Our analysis shows that the approach of Huang et al. (Boundary-Layer Meteorol 127:273-292, 2008), based on large-eddy simulation, is not applicable to typical near-surface flux measurements because it was developed for heights above the surface layer and over homogeneous terrain. The biggest shortcoming of this parametrization is that the grid resolution of the model was too coarse so that the surface layer, where EC measurements are usually made, is not properly resolved. The empirical approach of Panin and Bernhofer (Izvestiya Atmos Oceanic Phys 44:701-716, 2008) considers landscape-level roughness heterogeneities that induce secondary circulations and at least gives a qualitative estimate of the energy balance closure. However, it does not consider any feature of landscape-scale heterogeneity other than surface roughness, such as surface temperature, surface moisture or topography. The failures of both approaches might indicate that the influence of mesoscale structures is not a sufficient explanation for the energy balance closure problem. However, our analysis of different wind-direction sectors shows that the upwind landscape-scale heterogeneity indeed influences the energy balance closure determined from tower flux data. We also analyzed the aircraft measurements with respect to the partitioning of the "missing energy" between sensible and latent heat fluxes and we could confirm the assumption of scalar similarity only for Bowen ratios 1.

Elastic layer under axisymmetric indentation and surface energy effects

NASA Astrophysics Data System (ADS)

Intarit, Pong-in; Senjuntichai, Teerapong; Rungamornrat, Jaroon

2018-04-01

In this paper, a continuum-based approach is adopted to investigate the contact problem of an elastic layer with finite thickness and rigid base subjected to axisymmetric indentation with the consideration of surface energy effects. A complete Gurtin-Murdoch surface elasticity is employed to consider the influence of surface stresses. The indentation problem of a rigid frictionless punch with arbitrary axisymmetric profiles is formulated by employing the displacement Green's functions, derived with the aid of Hankel integral transform technique. The problem is solved by assuming the contact pressure distribution in terms of a linear combination of admissible functions and undetermined coefficients. Those coefficients are then obtained by employing a collocation technique and an efficient numerical quadrature scheme. The accuracy of proposed solution technique is verified by comparing with existing solutions for rigid indentation on an elastic half-space. Selected numerical results for the indenters with flat-ended cylindrical and paraboloidal punch profiles are presented to portray the influence of surface energy effects on elastic fields of the finite layer. It is found that the presence of surface stresses renders the layer stiffer, and the size-dependent behavior of elastic fields is observed in the present solutions. In addition, the surface energy effects become more pronounced with smaller contact area; thus, the influence of surface energy cannot be ignored in the analysis of indentation problem especially when the indenter size is very small such as in the case of nanoindentation.

Dispersion Energy Analysis of Rayleigh and Love Waves in the Presence of Low-Velocity Layers in Near-Surface Seismic Surveys

NASA Astrophysics Data System (ADS)

Mi, Binbin; Xia, Jianghai; Shen, Chao; Wang, Limin

2018-03-01

High-frequency surface-wave analysis methods have been effectively and widely used to determine near-surface shear (S) wave velocity. To image the dispersion energy and identify different dispersive modes of surface waves accurately is one of key steps of using surface-wave methods. We analyzed the dispersion energy characteristics of Rayleigh and Love waves in near-surface layered models based on numerical simulations. It has been found that if there is a low-velocity layer (LVL) in the half-space, the dispersion energy of Rayleigh or Love waves is discontinuous and ``jumping'' appears from the fundamental mode to higher modes on dispersive images. We introduce the guided waves generated in an LVL (LVL-guided waves, a trapped wave mode) to clarify the complexity of the dispersion energy. We confirm the LVL-guided waves by analyzing the snapshots of SH and P-SV wavefield and comparing the dispersive energy with theoretical values of phase velocities. Results demonstrate that LVL-guided waves possess energy on dispersive images, which can interfere with the normal dispersion energy of Rayleigh or Love waves. Each mode of LVL-guided waves having lack of energy at the free surface in some high frequency range causes the discontinuity of dispersive energy on dispersive images, which is because shorter wavelengths (generally with lower phase velocities and higher frequencies) of LVL-guided waves cannot penetrate to the free surface. If the S wave velocity of the LVL is higher than that of the surface layer, the energy of LVL-guided waves only contaminates higher mode energy of surface waves and there is no interlacement with the fundamental mode of surface waves, while if the S wave velocity of the LVL is lower than that of the surface layer, the energy of LVL-guided waves may interlace with the fundamental mode of surface waves. Both of the interlacements with the fundamental mode or higher mode energy may cause misidentification for the dispersion curves of surface waves.

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

PubMed

Zheng, Jingjing; Frisch, Michael J

2017-12-12

An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step. The cost of searching the minimum or transition structure on the interpolated surface and iteratively updating Hessians is usually negligible compared with most electronic structure single gradient calculations. These interpolated potential energy surfaces are often better representations of the true potential energy surface in a broader range than a local quadratic approximation that is usually used in most geometry optimization algorithms. Tests on a series of large and floppy molecules and transition structures both in gas phase and in solutions show that the new algorithm can significantly improve the optimization efficiency by using the iteratively updated Hessians and optimizations on interpolated surfaces.

Improving the Thermodynamic Stability of Aluminate Spinel Nanoparticles with Rare Earths

DOE PAGES

Hasan, M. M.; Dey, Sanchita; Nafsin, Nazia; ...

2016-06-29

Surface energy is a key parameter to understand and predict the stability of catalysts. In this work, the surface energy of MgAl 2O 4, an important base material for catalyst support, was reduced by using dopants prone to form surface excess (surface segregation): Y 3+, Gd 3+, and La 3+. The energy reduction was predicted by atomistic simulations of spinel surfaces and experimentally demonstrated by using microcalorimetry. The surface energy of undoped MgAl 2O 4 was directly measured as 1.65 ± 0.04 J/m 2 and was reduced by adding 2 mol % of the dopants to 1.55 ± 0.04 J/mmore » 2 for Y-doping, 1.45 ± 0.05 J/m 2 for Gd-doping, and 1.26 ± 0.06 J/m 2 for La-doping. Atomistic simulations are qualitatively consistent with the experiments, reinforcing the link between the role of dopants in stabilizing the surface and the energy of segregation. Surface segregation was experimentally assessed using electron energy loss spectroscopy mapping in a scanning transmission electron microscopy image. Finally, the reduced energy resulted in coarsening inhibition for the doped samples and, hence, systematically smaller particle sizes (larger surface areas), meaning increased stability for catalytic applications. Moreover, both experiment and modeling reveal preferential dopant segregation to specific surfaces, which leads to the preponderance of {111} surface planes and suggests a strategy to enhance the area of desired surfaces in nanoparticles for better catalyst support activity.« less

INTERFRAGMENTARY SURFACE AREA AS AN INDEX OF COMMINUTION SEVERITY IN CORTICAL BONE IMPACT

PubMed Central

Beardsley, Christina L.; Anderson, Donald D.; Marsh, J. Lawrence; Brown, Thomas D.

2008-01-01

Summary A monotonic relationship is expected between energy absorption and fracture surface area generation for brittle solids, based on fracture mechanics principles. It was hypothesized that this relationship is demonstrable in bone, to the point that on a continuous scale, comminuted fractures created with specific levels of energy delivery could be discriminated from one another. Using bovine cortical bone segments in conjunction with digital image analysis of CT fracture data, the surface area freed by controlled impact fracture events was measured. The results demonstrated a statistically significant (p<0.0001) difference in measured de novo surface area between three specimen groups, over a range of input energies from 0.423 to 0.702 J/g. Local material properties were also incorporated into these measurements via CT Hounsfield intensities. This study confirms that comminution severity of bone fractures can indeed be measured on a continuous scale, based on energy absorption. This lays a foundation for similar assessments in human injuries. PMID:15885492

A new mathematical modeling approach for the energy of threonine molecule

NASA Astrophysics Data System (ADS)

Sahiner, Ahmet; Kapusuz, Gulden; Yilmaz, Nurullah

2017-07-01

In this paper, we propose an improved new methodology in energy conformation problems for finding optimum energy values. First, we construct the Bezier surfaces near local minimizers based on the data obtained from Density Functional Theory (DFT) calculations. Second, we blend the constructed surfaces in order to obtain a single smooth model. Finally, we apply the global optimization algorithm to find two torsion angles those make the energy of the molecule minimum.

Design method of LED rear fog lamp based on freeform micro-surface reflectors

NASA Astrophysics Data System (ADS)

Yu, Jindong; Wu, Heng

2017-11-01

We propose a practical method for the design of a light-emitting diode (LED) rear fog lamp based on freeform micro-surface reflectors. The lamp consists of nine LEDs and each of them has a freeform micro-surface reflector correspondingly. The micro-surface reflector design includes three steps. An initial freeform reflector is first built based on the light energy maps. The micro-surface reflector is then constructed on the bias of the initial one. Finally, a two-step method is designed to optimize the micro-surface reflector. With the proposed method, a module is designed and LCW DURIS E5 LED source whose emitting surface is 5.7 mm × 3.0 mm is adopted for simulation. A prototype is also assembled and fabricated to verify the real performance. Both the simulation and experimental results demonstrate that the luminous intensity distribution can well fulfill the requirements of ECE No.38 regulation. Furthermore, more than 79% energy can be saved when compared with the rear fog lamps using conventional sources.

Shape-based diffeomorphic registration on hippocampal surfaces using Beltrami holomorphic flow.

PubMed

Lui, Lok Ming; Wong, Tsz Wai; Thompson, Paul; Chan, Tony; Gu, Xianfeng; Yau, Shing-Tung

2010-01-01

We develop a new algorithm to automatically register hippocampal (HP) surfaces with complete geometric matching, avoiding the need to manually label landmark features. A good registration depends on a reasonable choice of shape energy that measures the dissimilarity between surfaces. In our work, we first propose a complete shape index using the Beltrami coefficient and curvatures, which measures subtle local differences. The proposed shape energy is zero if and only if two shapes are identical up to a rigid motion. We then seek the best surface registration by minimizing the shape energy. We propose a simple representation of surface diffeomorphisms using Beltrami coefficients, which simplifies the optimization process. We then iteratively minimize the shape energy using the proposed Beltrami Holomorphic flow (BHF) method. Experimental results on 212 HP of normal and diseased (Alzheimer's disease) subjects show our proposed algorithm is effective in registering HP surfaces with complete geometric matching. The proposed shape energy can also capture local shape differences between HP for disease analysis.

Surface energy effect on nonlinear buckling and postbuckling behavior of functionally graded piezoelectric cylindrical nanoshells under lateral pressure

NASA Astrophysics Data System (ADS)

Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Zhao, Jing

2018-04-01

In this paper, the surface energy effect on the nonlinear buckling and postbuckling behavior of functionally graded piezoelectric (FGP) cylindrical nanoshells subjected to lateral pressure is studied based on the electro-elastic surface/interface theory together with von-Kármán-Donnell-type kinematics of nonlinearity. The total strain energy of the FGP nanoshell, including surface energy, is derived by considering the constitutive formulations of surface phase. The principle of minimum potential energy is utilized to establish the nonlinear governing differential equations, and the singular perturbation technique is employed to obtain the asymptotic solutions. Then, two sets of comparison are conducted to validate the present work, and some numerical examples are given to study the effects of surface parameters, power law index and aspect ratio on the buckling and postbuckling behavior of FGP nanoshells. The results show that the critical buckling load and postbuckling path of FGP nanoshell are significantly size-dependent.

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

Vuong, A; Chow, J

Purpose: This study investigated the surface dose variation in preclinical irradiation using small animal, when monoenergetic photon beams with energy range from 50 keV to 1.25 MeV were used. Methods: Inhomogeneous, homogeneous and bone-tissue homogeneous mouse phantom based on the same CT image set were used. The homogeneous and bone-tissue homogeneous phantom were created with the relative electron density of all and only bone voxels of the mouse overridden to one, respectively. Monte Carlo simulation based on the EGSnrc-based code was used to calculate the surface dose, when the phantoms were irradiated by a 360° photon arc with energies rangingmore » from 50 keV to 1.25 MeV. The mean surface doses of the three phantoms were calculated. In addition, the surface doses from partial arcs, 45°–315°, 125°–225°, 45°–125° and 225°–315° covering the anterior, posterior, right lateral and left lateral region of the mouse were determined using different photon beam energies. Results: When the prescribed dose at the isocenter of the mouse was 2 Gy, the maximum mean surface doses, found at the 50-keV photon beams, were 0.358 Gy, 0.363 Gy and 0.350 Gy for the inhomogeneous, homogeneous and bone-tissue homogeneous mouse phantom, respectively. The mean surface dose of the mouse was found decreasing with an increase of the photon beam energy. For surface dose in different orientations, the lateral regions of the mouse were receiving lower dose than the anterior and posterior regions. This may be due to the increase of beam attenuation along the horizontal (left-right) axis than the vertical (anterior-posterior) in the mouse. Conclusion: It is concluded that consideration of phantom inhomogeneity in the dose calculation resulted in a lower mean surface dose of the mouse. The mean surface dose also decreased with an increase of photon beam energy in the kilovoltage range.« less

Multisource Estimation of Long-term Global Terrestrial Surface Radiation

NASA Astrophysics Data System (ADS)

Peng, L.; Sheffield, J.

2017-12-01

Land surface net radiation is the essential energy source at the earth's surface. It determines the surface energy budget and its partitioning, drives the hydrological cycle by providing available energy, and offers heat, light, and energy for biological processes. Individual components in net radiation have changed historically due to natural and anthropogenic climate change and land use change. Decadal variations in radiation such as global dimming or brightening have important implications for hydrological and carbon cycles. In order to assess the trends and variability of net radiation and evapotranspiration, there is a need for accurate estimates of long-term terrestrial surface radiation. While large progress in measuring top of atmosphere energy budget has been made, huge discrepancies exist among ground observations, satellite retrievals, and reanalysis fields of surface radiation, due to the lack of observational networks, the difficulty in measuring from space, and the uncertainty in algorithm parameters. To overcome the weakness of single source datasets, we propose a multi-source merging approach to fully utilize and combine multiple datasets of radiation components separately, as they are complementary in space and time. First, we conduct diagnostic analysis of multiple satellite and reanalysis datasets based on in-situ measurements such as Global Energy Balance Archive (GEBA), existing validation studies, and other information such as network density and consistency with other meteorological variables. Then, we calculate the optimal weighted average of multiple datasets by minimizing the variance of error between in-situ measurements and other observations. Finally, we quantify the uncertainties in the estimates of surface net radiation and employ physical constraints based on the surface energy balance to reduce these uncertainties. The final dataset is evaluated in terms of the long-term variability and its attribution to changes in individual components. The goal of this study is to provide a merged observational benchmark for large-scale diagnostic analyses, remote sensing and land surface modeling.

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.

Structure-property and composition-property relationships for poly(ethylene terephthalate) surfaces modified by helium plasma-based ion implantation

NASA Astrophysics Data System (ADS)

Tóth, A.; Veres, M.; Kereszturi, K.; Mohai, M.; Bertóti, I.; Szépvölgyi, J.

2011-10-01

The surfaces of untreated and helium plasma-based ion implantation (He PBII) treated poly(ethylene terephthalate) (PET) samples were characterised by reflectance colorimetry, contact angle studies and measurements of surface electrical resistance. The results were related to the structural and compositional data obtained by the authors earlier on parallel samples by XPS and Raman spectroscopy. Inverse correlations between lightness and ID/ IG ratio and between chroma and ID/ IG ratio were obtained, suggesting that the PBII-treated PET samples darken and their colourfulness decreases with the increase of the portion of aromatic sp 2 carbon rings in the chemical structure of the modified layer. Direct correlation between water contact angle and the ID/ IG ratio and inverse correlations between surface energy and ID/ IG ratio and between dispersive component of surface energy and ID/ IG ratio were found, reflecting that surface wettability, surface energy and its dispersive component decrease with the formation of surface structure, characterised again by enhanced portion of aromatic sp 2 carbon rings. The surface electrical resistance decreased with the increase of the surface C-content determined by XPS and also with the increase of the surface concentration of conjugated double bonds, reflected by the increase of the π → π* shake-up satellite of the C 1s peak.

Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations.

PubMed

Kim, Ji-Su; Kim, Byung-Kook; Kim, Yeong-Cheol

2015-10-01

We investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles.

An energy-based equilibrium contact angle boundary condition on jagged surfaces for phase-field methods.

PubMed

Frank, Florian; Liu, Chen; Scanziani, Alessio; Alpak, Faruk O; Riviere, Beatrice

2018-08-01

We consider an energy-based boundary condition to impose an equilibrium wetting angle for the Cahn-Hilliard-Navier-Stokes phase-field model on voxel-set-type computational domains. These domains typically stem from μCT (micro computed tomography) imaging of porous rock and approximate a (on μm scale) smooth domain with a certain resolution. Planar surfaces that are perpendicular to the main axes are naturally approximated by a layer of voxels. However, planar surfaces in any other directions and curved surfaces yield a jagged/topologically rough surface approximation by voxels. For the standard Cahn-Hilliard formulation, where the contact angle between the diffuse interface and the domain boundary (fluid-solid interface/wall) is 90°, jagged surfaces have no impact on the contact angle. However, a prescribed contact angle smaller or larger than 90° on jagged voxel surfaces is amplified. As a remedy, we propose the introduction of surface energy correction factors for each fluid-solid voxel face that counterbalance the difference of the voxel-set surface area with the underlying smooth one. The discretization of the model equations is performed with the discontinuous Galerkin method. However, the presented semi-analytical approach of correcting the surface energy is equally applicable to other direct numerical methods such as finite elements, finite volumes, or finite differences, since the correction factors appear in the strong formulation of the model. Copyright © 2018 Elsevier Inc. All rights reserved.

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...

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.

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.

How important is getting the land surface energy exchange correct in WRF for wind energy forecasting?

NASA Astrophysics Data System (ADS)

Wharton, S.; Simpson, M.; Osuna, J. L.; Newman, J. F.; Biraud, S.

2013-12-01

Wind power forecasting is plagued with difficulties in accurately predicting the occurrence and intensity of atmospheric conditions at the heights spanned by industrial-scale turbines (~ 40 to 200 m above ground level). Better simulation of the relevant physics would enable operational practices such as integration of large fractions of wind power into power grids, scheduling maintenance on wind energy facilities, and deciding design criteria based on complex loads for next-generation turbines and siting. Accurately simulating the surface energy processes in numerical models may be critically important for wind energy forecasting as energy exchange at the surface strongly drives atmospheric mixing (i.e., stability) in the lower layers of the planetary boundary layer (PBL), which in turn largely determines wind shear and turbulence at heights found in the turbine rotor-disk. We hypothesize that simulating accurate a surface-atmosphere energy coupling should lead to more accurate predictions of wind speed and turbulence at heights within the turbine rotor-disk. Here, we tested 10 different land surface model configurations in the Weather Research and Forecasting (WRF) model including Noah, Noah-MP, SSiB, Pleim-Xiu, RUC, and others to evaluate (1) the accuracy of simulated surface energy fluxes to flux tower measurements, (2) the accuracy of forecasted wind speeds to observations at rotor-disk heights, and (3) the sensitivity of forecasting hub-height rotor disk wind speed to the choice of land surface model. WRF was run for four, two-week periods covering both summer and winter periods over the Southern Great Plains ARM site in Oklahoma. Continuous measurements of surface energy fluxes and lidar-based wind speed, direction and turbulence were also available. The SGP ARM site provided an ideal location for this evaluation as it centrally located in the wind-rich Great Plains and multi-MW wind farms are rapidly expanding in the area. We found significant differences in simulated wind speeds at rotor-disk heights from WRF which indicated, in part, the sensitivity of lower PBL winds to surface energy exchange. We also found significant differences in energy partitioning between sensible heat and latent energy depending on choice of land surface model. Overall, the most consistent, accurate model results were produced using Noah-MP. Noah-MP was most accurate at simulating energy fluxes and wind shear. Hub-height wind speed, however, was predicted with most accuracy with Pleim-Xiu. This suggests that simulating wind shear in the surface layer is consistent with accurately simulating surface energy exchange while the exact magnitudes of wind speed may be more strongly influenced by the PBL dynamics. As the nation is working towards a 20% wind energy goal by 2030, increasing the accuracy of wind forecasting at rotor-disk heights becomes more important considering that utilities require wind farms to estimate their power generation 24 to 36 hours ahead and face penalties for inaccuracies in those forecasts.

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.

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

NASA Astrophysics Data System (ADS)

Loffreda, David

2006-05-01

Adsorption thermodynamics based on density functional theory (DFT) calculations are exposed for the interaction of several multifunctional molecules with Pt and Au(1 1 0)-(1 × 2) surfaces. The Gibbs free adsorption energy explicitly depends on the adsorption internal energy, which is derived from DFT adsorption energy, and the vibrational entropy change during the chemisorption process. Zero-point energy (ZPE) corrections have been systematically applied to the adsorption energy. Moreover the vibrational entropy change has been computed on the basis of DFT harmonic frequencies (gas and adsorbed phases, clean surfaces), which have been extended to all the adsorbate vibrations and the metallic surface phonons. The phase diagrams plotted in realistic conditions of temperature (from 100 to 400 K) and pressure (0.15 atm) show that the ZPE corrected adsorption energy is the main contribution. When strong chemisorption is considered on the Pt surface, the multifunctional molecules are adsorbed on the surface in the considered temperature range. In contrast for weak chemisorption on the Au surface, the thermodynamic results should be held cautiously. The systematic errors of the model (choice of the functional, configurational entropy and vibrational entropy) make difficult the prediction of the adsorption-desorption phase boundaries.

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...

Cooptimization of Adhesion and Power Conversion Efficiency of Organic Solar Cells by Controlling Surface Energy of Buffer Layers.

PubMed

Lee, Inhwa; Noh, Jonghyeon; Lee, Jung-Yong; Kim, Taek-Soo

2017-10-25

Here, we demonstrate the cooptimization of the interfacial fracture energy and power conversion efficiency (PCE) of poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT)-based organic solar cells (OSCs) by surface treatments of the buffer layer. The investigated surface treatments of the buffer layer simultaneously changed the crack path and interfacial fracture energy of OSCs under mechanical stress and the work function of the buffer layer. To investigate the effects of surface treatments, the work of adhesion values were calculated and matched with the experimental results based on the Owens-Wendt model. Subsequently, we fabricated OSCs on surface-treated buffer layers. In particular, ZnO layers treated with poly[(9,9-bis(3'-(N,N-dimethylamino)propyl)-2,7-fluorene)-alt-2,7-(9,9-dioctylfluorene)] (PFN) simultaneously satisfied the high mechanical reliability and PCE of OSCs by achieving high work of adhesion and optimized work function.

High-energy supercapacitors based on hierarchical porous carbon with an ultrahigh ion-accessible surface area in ionic liquid electrolytes.

PubMed

Zhong, Hui; Xu, Fei; Li, Zenghui; Fu, Ruowen; Wu, Dingcai

2013-06-07

A very important yet really challenging issue to address is how to greatly increase the energy density of supercapacitors to approach or even exceed those of batteries without sacrificing the power density. Herein we report the fabrication of a new class of ultrahigh surface area hierarchical porous carbon (UHSA-HPC) based on the pore formation and widening of polystyrene-derived HPC by KOH activation, and highlight its superior ability for energy storage in supercapacitors with ionic liquid (IL) as electrolyte. The UHSA-HPC with a surface area of more than 3000 m(2) g(-1) shows an extremely high energy density, i.e., 118 W h kg(-1) at a power density of 100 W kg(-1). This is ascribed to its unique hierarchical nanonetwork structure with a large number of small-sized nanopores for IL storage and an ideal meso-/macroporous network for IL transfer.

Spectrum splitting using multi-layer dielectric meta-surfaces for efficient solar energy harvesting

NASA Astrophysics Data System (ADS)

Yao, Yuhan; Liu, He; Wu, Wei

2014-06-01

We designed a high-efficiency dispersive mirror based on multi-layer dielectric meta-surfaces. By replacing the secondary mirror of a dome solar concentrator with this dispersive mirror, the solar concentrator can be converted into a spectrum-splitting photovoltaic system with higher energy harvesting efficiency and potentially lower cost. The meta-surfaces are consisted of high-index contrast gratings (HCG). The structures and parameters of the dispersive mirror (i.e. stacked HCG) are optimized based on finite-difference time-domain and rigorous coupled-wave analysis method. Our numerical study shows that the dispersive mirror can direct light with different wavelengths into different angles in the entire solar spectrum, maintaining very low energy loss. Our approach will not only improve the energy harvesting efficiency, but also lower the cost by using single junction cells instead of multi-layer tandem solar cells. Moreover, this approach has the minimal disruption to the existing solar concentrator infrastructures.

Harvesting water wave energy by asymmetric screening of electrostatic charges on a nanostructured hydrophobic thin-film surface.

PubMed

Zhu, Guang; Su, Yuanjie; Bai, Peng; Chen, Jun; Jing, Qingshen; Yang, Weiqing; Wang, Zhong Lin

2014-06-24

Energy harvesting from ambient water motions is a desirable but underexplored solution to on-site energy demand for self-powered electronics. Here we report a liquid-solid electrification-enabled generator based on a fluorinated ethylene propylene thin film, below which an array of electrodes are fabricated. The surface of the thin film is charged first due to the water-solid contact electrification. Aligned nanowires created on the thin film make it hydrophobic and also increase the surface area. Then the asymmetric screening to the surface charges by the waving water during emerging and submerging processes causes the free electrons on the electrodes to flow through an external load, resulting in power generation. The generator produces sufficient output power for driving an array of small electronics during direct interaction with water bodies, including surface waves and falling drops. Polymer-nanowire-based surface modification increases the contact area at the liquid-solid interface, leading to enhanced surface charging density and thus electric output at an efficiency of 7.7%. Our planar-structured generator features an all-in-one design without separate and movable components for capturing and transmitting mechanical energy. It has extremely lightweight and small volume, making it a portable, flexible, and convenient power solution that can be applied on the ocean/river surface, at coastal/offshore areas, and even in rainy places. Considering the demonstrated scalability, it can also be possibly used in large-scale energy generation if layers of planar sheets are connected into a network.

Evaluation of Modeling Schemes to Estimate Evapotranspiration and Root Zone Soil Water Content over Vineyard using a Scintillometer and Remotely Sensed Surface Energy Balance

NASA Astrophysics Data System (ADS)

Geli, H. M. E.; Gonzalez-Piqueras, J.; Isidro, C., Sr.

2016-12-01

Actual crop evapotranspiration (ETa) and root zone soil water content (SMC) are key operational variable to monitor water consumption and water stress condition for improve vineyard grapes productivity and quality. This analysis, evaluates the estimation of ETa and SMC based on two modeling approaches. The first approach is a hybrid model that couples a thermal-based two source energy balance (TSEB) model (Norman et al. 1995) and water balance model to estimate the two variable (Geli 2012). The second approach is based on Large Aperture Scintillometer (LAS)-based estimates of sensible heat flux. The LAS-based estimates of sensible heat fluxes were used to calculate latent heat flux as the residual of surface energy balance equation on hourly basis which was converted to daily ETa. The calculated ETa from the scintillometer was then couple with the water balance approach to provide updated ETa_LAS and SMC_LAS. Both estimates of ETa and SMC based on LAS (i.e. ETa_LAS and SMC_LAS) and TSEB (ETa_TSEB and SMC_TSEB) were compared with ground-based observation from eddy covariance and soil water content measurements at multiple depths. The study site is an irrigated vineyard located in Central Spain Primary with heterogeneous surface conditions in term of irrigation practices and the ground based observation over the vineyard were collected during the summer of 2007. Preliminary results of the inter-comparison of the two approaches suggests relatively good between both modeling approaches and ground-based observations with RMSE lower than 1.2 mm/day for ETa and lower than 20% for SMC. References Norman, J. M., Kustas, W. P., & Humes, K. S. (1995). A two-source approach for estimating soil and vegetation energy fluxes in observations of directional radiometric surface temperature. Agricultural and Forest Meteorology, 77, 263293. Geli, Hatim M. E. (2012). Modeling spatial surface energy fluxes of agricultural and riparian vegetation using remote sensing, Ph. D. dissertation, Department of Civil and Environmental Engineering, Utah State University.

Electrostatic micromotor based on ferroelectric ceramics

NASA Astrophysics Data System (ADS)

Baginsky, I. L.; Kostsov, E. G.

2004-11-01

A new electrostatic micromotor is described that utilizes the electromechanical energy conversion principle earlier described by the authors. The electromechanical energy conversion is based on reversible electrostatic rolling of thin metallic films (petals) on a ferroelectric surface. The motor's active media are layers of ferroelectric ceramics (about 100 µm in thickness). The characteristics of the electrostatic rolling of the petals on different ceramic surfaces are studied, as well as the dynamic characteristics of the micromotors. It is shown that the use of antiferroelectric material allows one to reach a specific energy capacitance comparable to that of the micromotors based on ferroelectric films and to achieve a specific power of 30-300 µW mm-2.

The two-dimensional hybrid surface plasma micro-cavity

NASA Astrophysics Data System (ADS)

Kai, Tong; Mei-yu, Wang; Fu-cheng, Wang; Jia, Guo

2018-07-01

A hybrid surface plasma micro-cavity structure with a defect cavity is formed based on the two-dimensional surface plasmon resonance photonic crystal waveguide structure. A cell defect is introduced in the centre of the photonic crystal layer to build the hybrid surface plasma micro-cavity structure. This work is numerical based on the finite-difference time-domain method. The photon energy is confined to the micro-cavity and the photon energy is strongest at the interface between the insulating layer and the metal layer. The micro-cavity structure has a very small mode volume of sub-wavelength scale in the 1550 nm communication band. The value of Q/V is up to 7132.08 λ/n-3.

An Ab Initio Based Potential Energy Surface for Water

NASA Technical Reports Server (NTRS)

Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.

Estimating changes in heat energy stored within a column of wetland surface water and factors controlling their importance in the surface energy budget

USGS Publications Warehouse

Shoemaker, W. Barclay; Sumner, David M.; Castillo, Adrian

2005-01-01

Changes in heat energy stored within a column of wetland surface water can be a considerable component of the surface energy budget, an attribute that is demonstrated by comparing changes in stored heat energy to net radiation at seven sites in the wetland areas of southern Florida, including the Everglades. The magnitude of changes in stored heat energy approached the magnitude of net radiation more often during the winter dry season than during the summer wet season. Furthermore, the magnitude of changes in stored heat energy in wetland surface water generally decreased as surface energy budgets were upscaled temporally. A new method was developed to estimate changes in stored heat energy that overcomes an important data limitation, namely, the limited spatial and temporal availability of water temperature measurements. The new method is instead based on readily available air temperature measurements and relies on the convolution of air temperature changes with a regression‐defined transfer function to estimate changes in water temperature. The convolution‐computed water temperature changes are used with water depths and heat capacity to estimate changes in stored heat energy within the Everglades wetland areas. These results likely can be adapted to other humid subtropical wetlands characterized by open water, saw grass, and rush vegetation type communities.

Evaluation of the surface free energy of plant surfaces: toward standardizing the procedure

PubMed Central

Fernández, Victoria; Khayet, Mohamed

2015-01-01

Plant surfaces have been found to have a major chemical and physical heterogeneity and play a key protecting role against multiple stress factors. During the last decade, there is a raising interest in examining plant surface properties for the development of biomimetic materials. Contact angle measurement of different liquids is a common tool for characterizing synthetic materials, which is just beginning to be applied to plant surfaces. However, some studies performed with polymers and other materials showed that for the same surface, different surface free energy values may be obtained depending on the number and nature of the test liquids analyzed, materials' properties, and surface free energy calculation methods employed. For 3 rough and 3 rather smooth plant materials, we calculated their surface free energy using 2 or 3 test liquids and 3 different calculation methods. Regardless of the degree of surface roughness, the methods based on 2 test liquids often led to the under- or over-estimation of surface free energies as compared to the results derived from the 3-Liquids method. Given the major chemical and structural diversity of plant surfaces, it is concluded that 3 different liquids must be considered for characterizing materials of unknown physico-chemical properties, which may significantly differ in terms of polar and dispersive interactions. Since there are just few surface free energy data of plant surfaces with the aim of standardizing the calculation procedure and interpretation of the results among for instance, different species, organs, or phenological states, we suggest the use of 3 liquids and the mean surface tension values provided in this study. PMID:26217362

A Simple, Cost-Efficient Method to Separate Microalgal Lipids from Wet Biomass Using Surface Energy-Modified Membranes.

PubMed

Kwak, Moo Jin; Yoo, Youngmin; Lee, Han Sol; Kim, Jiyeon; Yang, Ji-Won; Han, Jong-In; Im, Sung Gap; Kwon, Jong-Hee

2016-01-13

For the efficient separation of lipid extracted from microalgae cells, a novel membrane was devised by introducing a functional polymer coating onto a membrane surface by means of an initiated chemical vapor deposition (iCVD) process. To this end, a steel-use-stainless (SUS) membrane was modified in a way that its surface energy was systemically modified. The surface modification by conformal coating of functional polymer film allowed for selective separation of oil-water mixture, by harnessing the tuned interfacial energy between each liquid phase and the membrane surface. The surface-modified membrane, when used with chloroform-based solvent, exhibited superb permeate flux, breakthrough pressure, and also separation yield: it allowed separation of 95.5 ± 1.2% of converted lipid (FAME) in the chloroform phase from the water/MeOH phase with microalgal debris. This result clearly supported that the membrane-based lipid separation is indeed facilitated by way of membrane being functionalized, enabling us to simplify the whole downstream process of microalgae-derived biodiesel production.

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.

First-principles investigation on the structures, energies, electronic and defective properties of Ti2AlN surfaces

NASA Astrophysics Data System (ADS)

Liu, Pei; Han, Xiuli; Sun, Dongli; Wang, Qing

2018-03-01

In this research work, the structures, energies, electronic and defective properties of (0001), (10 1 bar 0) , (11 2 bar 0) and (10 1 bar 3) surfaces of Ti2AlN were investigated systematically by the first-principles calculations based on density functional theory. The (0001) and (10 1 bar 0) are polar surfaces and have different kinds of surface terminations, while the (11 2 bar 0) and (10 1 bar 3) are non-polar surfaces. The calculated results show that the Ti(Al)-, Al- terminated (0001) surfaces experience the least relaxation, and N- terminated (0001) surface experiences the greatest relaxation. The calculated surface energies of non-polar surfaces are independent on the constituent element chemical potential, while surface energies of polar surfaces are correlated with the constituent element chemical potential. It is found that the (0001)-Ti(Al), (0001)-Al, (10 1 bar 0) -TiAl and (10 1 bar 3) surface are stable under the condition of Ti- and Al- rich environments, the (0001)-N surface is the most stable one under the Ti- and Al- poor condition. The electronic structures of all the surfaces except (10 1 bar 3) are significantly influenced by structure relaxations. Furthermore, the monovacancy formation energies on the surface layer are lower than that in the bulk, the monovacancies are most difficult to exist on the (10 1 bar 3) surface among all the surfaces.

Quantifying the Terrestrial Surface Energy Fluxes Using Remotely-Sensed Satellite Data

NASA Astrophysics Data System (ADS)

Siemann, Amanda Lynn

The dynamics of the energy fluxes between the land surface and the atmosphere drive local and regional climate and are paramount to understand the past, present, and future changes in climate. Although global reanalysis datasets, land surface models (LSMs), and climate models estimate these fluxes by simulating the physical processes involved, they merely simulate our current understanding of these processes. Global estimates of the terrestrial, surface energy fluxes based on observations allow us to capture the dynamics of the full climate system. Remotely-sensed satellite data is the source of observations of the land surface which provide the widest spatial coverage. Although net radiation and latent heat flux global, terrestrial, surface estimates based on remotely-sensed satellite data have progressed, comparable sensible heat data products and ground heat flux products have not progressed at this scale. Our primary objective is quantifying and understanding the terrestrial energy fluxes at the Earth's surface using remotely-sensed satellite data with consistent development among all energy budget components [through the land surface temperature (LST) and input meteorology], including validation of these products against in-situ data, uncertainty assessments, and long-term trend analysis. The turbulent fluxes are constrained by the available energy using the Bowen ratio of the un-constrained products to ensure energy budget closure. All final products are within uncertainty ranges of literature values, globally. When validated against the in-situ estimates, the sensible heat flux estimates using the CFSR air temperature and constrained with the products using the MODIS albedo produce estimates closest to the FLUXNET in-situ observations. Poor performance over South America is consistent with the largest uncertainties in the energy budget. From 1984-2007, the longwave upward flux increase due to the LST increase drives the net radiation decrease, and the decrease in the available energy balances the decrease in the sensible heat flux. These datasets are useful for benchmarking climate models and LSM output at the global annual scale and the regional scale subject to the regional uncertainties and performance. Future work should improve the input data, particularly the temperature gradient and Zilitinkevich empirical constant, to reduce uncertainties.

Inelastic scattering of electrons at real metal surfaces

NASA Astrophysics Data System (ADS)

Ding, Z.-J.

1997-04-01

A theory is presented to calculate the electron inelastic scattering cross section for a moving electron near the surface region at an arbitrary takeoff angle. The theory is based on using a bulk plasmon-pole approximation to derive the numerically computable expression of the electron self-energy in the random-phase approximation for a surface system, through the use of experimental optical constants. It is shown that the wave-vector-dependent surface dielectric function satisfies the surface sum rules in this scheme. The theory provides a detailed knowledge of electron self-energy depending on the kinetic energy, distance from surface, and velocity vector of an electron moving in any metal of a known dielectric constant, accommodating the formulation to practical situation in surface electron spectroscopies. Numerical computations of the energy-loss cross section have been made for Si and Au. The contribution to the total differential scattering cross section from each component is analyzed. The depth dependence informs us in detail how the bulk excitation mode changes to a surface excitation mode with an electron approaching the surface from the interior of a medium.

Orientational Order on Surfaces: The Coupling of Topology, Geometry, and Dynamics

NASA Astrophysics Data System (ADS)

Nestler, M.; Nitschke, I.; Praetorius, S.; Voigt, A.

2018-02-01

We consider the numerical investigation of surface bound orientational order using unit tangential vector fields by means of a gradient flow equation of a weak surface Frank-Oseen energy. The energy is composed of intrinsic and extrinsic contributions, as well as a penalization term to enforce the unity of the vector field. Four different numerical discretizations, namely a discrete exterior calculus approach, a method based on vector spherical harmonics, a surface finite element method, and an approach utilizing an implicit surface description, the diffuse interface method, are described and compared with each other for surfaces with Euler characteristic 2. We demonstrate the influence of geometric properties on realizations of the Poincaré-Hopf theorem and show examples where the energy is decreased by introducing additional orientational defects.

High-energy supercapacitors based on hierarchical porous carbon with an ultrahigh ion-accessible surface area in ionic liquid electrolytes

NASA Astrophysics Data System (ADS)

Zhong, Hui; Xu, Fei; Li, Zenghui; Fu, Ruowen; Wu, Dingcai

2013-05-01

A very important yet really challenging issue to address is how to greatly increase the energy density of supercapacitors to approach or even exceed those of batteries without sacrificing the power density. Herein we report the fabrication of a new class of ultrahigh surface area hierarchical porous carbon (UHSA-HPC) based on the pore formation and widening of polystyrene-derived HPC by KOH activation, and highlight its superior ability for energy storage in supercapacitors with ionic liquid (IL) as electrolyte. The UHSA-HPC with a surface area of more than 3000 m2 g-1 shows an extremely high energy density, i.e., 118 W h kg-1 at a power density of 100 W kg-1. This is ascribed to its unique hierarchical nanonetwork structure with a large number of small-sized nanopores for IL storage and an ideal meso-/macroporous network for IL transfer.A very important yet really challenging issue to address is how to greatly increase the energy density of supercapacitors to approach or even exceed those of batteries without sacrificing the power density. Herein we report the fabrication of a new class of ultrahigh surface area hierarchical porous carbon (UHSA-HPC) based on the pore formation and widening of polystyrene-derived HPC by KOH activation, and highlight its superior ability for energy storage in supercapacitors with ionic liquid (IL) as electrolyte. The UHSA-HPC with a surface area of more than 3000 m2 g-1 shows an extremely high energy density, i.e., 118 W h kg-1 at a power density of 100 W kg-1. This is ascribed to its unique hierarchical nanonetwork structure with a large number of small-sized nanopores for IL storage and an ideal meso-/macroporous network for IL transfer. Electronic supplementary information (ESI) available: Sample preparation, material characterization, electrochemical characterization and specific mass capacitance and energy density. See DOI: 10.1039/c3nr00738c

Contact angle and surface free energy of experimental resin-based dental restorative materials after chewing simulation.

PubMed

Rüttermann, Stefan; Beikler, Thomas; Janda, Ralf

2014-06-01

To investigate contact angle and surface free energy of experimental dental resin composites containing novel delivery systems of polymeric hollow beads and low-surface tension agents after chewing simulation test. A delivery system of novel polymeric hollow beads differently loaded with two low-surface tension agents was used in different amounts to modify commonly formulated experimental dental resin composites. The non-modified resin was used as standard. Surface roughness Ra, contact angle Θ, total surface free energy γS, its apolar γS(LW), polar γS(AB), Lewis acid γS(+) and base γS(-) terms were determined and the results prior to and after chewing simulation test were compared. Significance was p<0.05. After chewing simulation Ra increased, Θ decreased, Ra increased for two test materials and γS decreased or remained constant for the standard or the test materials after chewing simulation. Ra of one test material was higher than of the standard, Θ and γS of the test materials remained lower than of the standard and, indicating their highly hydrophobic character (Θ≈60-75°, γS≈30mJm(-2)). γS(LW), and γS(-) of the test materials were lower than of the standard. Some of the test materials had lower γS(AB) and γS(+) than of the standard. Delivery systems based on novel polymeric hollow beads highly loaded with low-surface tension agents were found to significantly increase contact angle and thus to reduce surface free energy of experimental dental resin composites prior to and after chewing simulation test. Copyright © 2014 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Combining observations in the reflective solar and thermal domains for improved carbon and energy flux estimation

USDA-ARS?s Scientific Manuscript database

This study investigates the utility of integrating remotely sensed estimates of leaf chlorophyll (Cab) into a therma-based Two-Source Energy Balance (TSEB) model that estimates land-surface CO2 and energy fluxes using an analytical, light-use-efficiency (LUE) based model of canopy resistance. The LU...

Water and Ethanol Droplet Wetting Transition during Evaporation on Omniphobic Surfaces

PubMed Central

Chen, Xuemei; Weibel, Justin A.; Garimella, Suresh V.

2015-01-01

Omniphobic surfaces with reentrant microstructures have been investigated for a range of applications, but the evaporation of high- and low-surface-tension liquid droplets placed on such surfaces has not been rigorously studied. In this work, we develop a technique to fabricate omniphobic surfaces on copper substrates to allow for a systematic examination of the effects of surface topography on the evaporation dynamics of water and ethanol droplets. Compared to a water droplet, the ethanol droplet not only evaporates faster, but also inhibits Cassie-to-Wenzel wetting transitions on surfaces with certain geometries. We use an interfacial energy-based description of the system, including the transition energy barrier and triple line energy, to explain the underlying transition mechanism and behaviour observed. Suppression of the wetting transition during evaporation of droplets provides an important metric for evaluating the robustness of omniphobic surfaces requiring such functionality. PMID:26603940

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

2018-03-22

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

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

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

Radiative energy transfer from MoS2 excitons to surface plasmons

NASA Astrophysics Data System (ADS)

Kang, Yimin; Li, Bowen; Fang, Zheyu

2017-12-01

In this work, we demonstrated the energy transfer process from few-layer MoS2 to gold dimer arrays via ultrafast pump-probe spectroscopy. With the overlap between the MoS2 exciton and the designed plasmon dipolar modes in the frequency domain, the exciton energy can be radiatively transferred to plasmonic structures, excited the localized surface plasmon resonance, and then enhanced the oscillation of coherent acoustic phonons. Power-dependent differential reflection signals and an analytical model based on the rate equation of exciton density were carried out to quantitatively study the energy transfer process. Our finding explores the energy flow between MoS2 excitons and surface plasmons, and can be contributed to the design of exciton-plasmon structures utilizing ultrathin materials.

Theoretical/experimental comparison of deep tunneling decay of quasi-bound H(D)OCO to H(D) + CO₂.

PubMed

Wagner, Albert F; Dawes, Richard; Continetti, Robert E; Guo, Hua

2014-08-07

The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO2 on several recent ab initio potential energy surfaces for the HOCO system. The tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. The resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experiment occurring for the PIP-NN surface based on UCCSD(T)-F12a/AVTZ electronic structure calculations and also a partial surface constructed for this study based on CASPT2/AVDZ electronic structure calculations. These two surfaces differ in barrier height by 1.6 kcal/mol but when matched at the saddle point have an almost identical shape along their reaction paths. The PIP surface is a less accurate fit to a smaller ab initio data set than that used for PIP-NN and its computed survival fractions are somewhat inferior to PIP-NN. The LTSH potential energy surface is the oldest surface examined and is qualitatively incompatible with experiment. This surface also has a small discontinuity that is easily repaired. On each surface, four different approximate tunneling methods are compared but only the small curvature tunneling method and the improved semiclassical transition state method produce useful results on all four surfaces. The results of these two methods are generally comparable and in qualitative agreement with experiment on the PIP-NN and CASPT2 surfaces. The original semiclassical transition state theory method produces qualitatively incorrect tunneling probabilities on all surfaces except the PIP. The Eckart tunneling method uses the least amount of information about the reaction path and produces too high a tunneling probability on PIP-NN surface, leading to survival fractions that peak at half their measured values.

An intercomparison study of TSM, SEBS, and SEBAL using high-resolution imagery and lysimetric data

USDA-ARS?s Scientific Manuscript database

Over the past three decades, numerous remote sensing based ET mapping algorithms were developed. These algorithms provided a robust, economical, and efficient tool for ET estimations at field and regional scales. The Two Source Model (TSM), Surface Energy Balance System (SEBS), and Surface Energy Ba...

Evaluation of satellite and reanalysis‐based global net surface energy flux and uncertainty estimates

PubMed Central

Allan, Richard P.; Mayer, Michael; Hyder, Patrick; Loeb, Norman G.; Roberts, Chris D.; Valdivieso, Maria; Edwards, John M.; Vidale, Pier‐Luigi

2017-01-01

Abstract The net surface energy flux is central to the climate system yet observational limitations lead to substantial uncertainty. A combination of satellite‐derived radiative fluxes at the top of atmosphere adjusted using the latest estimation of the net heat uptake of the Earth system, and the atmospheric energy tendencies and transports from the ERA‐Interim reanalysis are used to estimate surface energy flux globally. To consider snowmelt and improve regional realism, land surface fluxes are adjusted through a simple energy balance approach at each grid point. This energy adjustment is redistributed over the oceans to ensure energy conservation and maintain realistic global ocean heat uptake, using a weighting function to avoid meridional discontinuities. Calculated surface energy fluxes are evaluated through comparison to ocean reanalyses. Derived turbulent energy flux variability is compared with the Objectively Analyzed air‐sea Fluxes (OAFLUX) product, and inferred meridional energy transports in the global ocean and the Atlantic are also evaluated using observations. Uncertainties in surface fluxes are investigated using a variety of approaches including comparison with a range of atmospheric reanalysis products. Decadal changes in the global mean and the interhemispheric energy imbalances are quantified, and present day cross‐equator heat transports are reevaluated at 0.22 ± 0.15 PW (petawatts) southward by the atmosphere and 0.32 ± 0.16 PW northward by the ocean considering the observed ocean heat sinks. PMID:28804697

Spectra of Baroclinic Inertia-Gravity Wave Turbulence

NASA Technical Reports Server (NTRS)

Glazman, Roman E.

1996-01-01

Baroclinic inertia-gravity (IG) waves form a persistent background of thermocline depth and sea surface height oscillations. They also contribute to the kinetic energy of horizontal motions in the subsurface layer. Measured by the ratio of water particle velocity to wave phase speed, the wave nonlinearity may be rather high. Given a continuous supply of energy from external sources, nonlinear wave-wave interactions among IG waves would result in inertial cascades of energy, momentum, and wave action. Based on a recently developed theory of wave turbulence in scale-dependent systems, these cascades are investigated and IG wave spectra are derived for an arbitrary degree of wave nonlinearity. Comparisons with satellite-altimetry-based spectra of surface height variations and with energy spectra of horizontal velocity fluctuations show good agreement. The well-known spectral peak at the inertial frequency is thus explained as a result of the inverse cascade. Finally, we discuss a possibility of inferring the internal Rossby radius of deformation and other dynamical properties of the upper thermocline from the spectra of SSH (sea surface height) variations based on altimeter measurements.

Sea ice-atmosphere interaction: Application of multispectral satellite data in polar surface energy flux estimates

NASA Technical Reports Server (NTRS)

Steffen, K.; Schweiger, A.; Maslanik, J.; Key, J.; Weaver, R.; Barry, R.

1990-01-01

The application of multi-spectral satellite data to estimate polar surface energy fluxes is addressed. To what accuracy and over which geographic areas large scale energy budgets can be estimated are investigated based upon a combination of available remote sensing and climatological data sets. The general approach was to: (1) formulate parameterization schemes for the appropriate sea ice energy budget terms based upon the remotely sensed and/or in-situ data sets; (2) conduct sensitivity analyses using as input both natural variability (observed data in regional case studies) and theoretical variability based upon energy flux model concepts; (3) assess the applicability of these parameterization schemes to both regional and basin wide energy balance estimates using remote sensing data sets; and (4) assemble multi-spectral, multi-sensor data sets for at least two regions of the Arctic Basin and possibly one region of the Antarctic. The type of data needed for a basin-wide assessment is described and the temporal coverage of these data sets are determined by data availability and need as defined by parameterization scheme. The titles of the subjects are as follows: (1) Heat flux calculations from SSM/I and LANDSAT data in the Bering Sea; (2) Energy flux estimation using passive microwave data; (3) Fetch and stability sensitivity estimates of turbulent heat flux; and (4) Surface temperature algorithm.

Adsorption of arginine, glycine and aspartic acid on Mg and Mg-based alloy surfaces: A first-principles study

NASA Astrophysics Data System (ADS)

Fang, Zhe; Wang, Jianfeng; Yang, Xiaofan; Sun, Qiang; Jia, Yu; Liu, Hairong; Xi, Tingfei; Guan, Shaokang

2017-07-01

Studying the adsorption behaviors of biomolecules on the surface of Mg and Mg-based alloy has a fundamental and important role for related applications in biotechnology. In the present work, we systematically investigate and compare the adsorption properties of three typical amino acids, i.e., Arg (arginine), Gly (glycine) and Asp (aspartic acid), which form RGD tripeptide, on the Mg (0 0 0 1) surface with various doping (Zn, Y, and Nd), and aim to realize proper binding between biomolecules and Mg and Mg-based biomedical materials. Our results show that flat adsorption configurations of the functional groups binding to the surfaces are favored in energy for all the three selected amino acids. In specific, for the amino acids adsorped on clean Mg (0 0 0 1) surface, the adsorption energy (Eads) of Arg is found to be -1.67 eV for the most stable configuration, with amino and guanidyl groups binding with the surface. However, Gly (Asp) is found to binding with the surface through amino and carboxyl groups, with a -1.16 eV (-1.15 eV) binding energy. On the 2% Zn doped Mg (0 0 0 1) alloy surface (Mg-Zn (2%)), the Eads are significantly increased to be -1.91 eV, -1.32 eV and -1.35 eV for Arg, Gly and Asp, respectively. While the Mg-Y (1%) and Mg-Nd (1%) slightly weaken the adsorption of three amino acids. Moreover, we have performed detail discussions of the binding properties between amino acids and surfaces by projected density of states (PDOS) combined with charge transfer analyses. Our studies provide a comprehensive understanding on the interactions between amino acids and Mg and Mg-based alloy surfaces, with respect to facilitate the applications of Mg and Mg-based biomedical alloys in biosensing, drug delivery, biomolecule coating and other fields in biotechnology.

MEMS based pyroelectric thermal energy harvester

DOEpatents

Hunter, Scott R; Datskos, Panagiotis G

2013-08-27

A pyroelectric thermal energy harvesting apparatus for generating an electric current includes a cantilevered layered pyroelectric capacitor extending between a first surface and a second surface, where the first surface includes a temperature difference from the second surface. The layered pyroelectric capacitor includes a conductive, bimetal top electrode layer, an intermediate pyroelectric dielectric layer and a conductive bottom electrode layer. In addition, a pair of proof masses is affixed at a distal end of the layered pyroelectric capacitor to face the first surface and the second surface, wherein the proof masses oscillate between the first surface and the second surface such that a pyroelectric current is generated in the pyroelectric capacitor due to temperature cycling when the proof masses alternately contact the first surface and the second surface.

Estimation of the Relationship Between Remotely Sensed Anthropogenic Heat Discharge and Building Energy Use

NASA Technical Reports Server (NTRS)

Zhou, Yuyu; Weng, Qihao; Gurney, Kevin R.; Shuai, Yanmin; Hu, Xuefei

2012-01-01

This paper examined the relationship between remotely sensed anthropogenic heat discharge and energy use from residential and commercial buildings across multiple scales in the city of Indianapolis, Indiana, USA. The anthropogenic heat discharge was estimated with a remote sensing-based surface energy balance model, which was parameterized using land cover, land surface temperature, albedo, and meteorological data. The building energy use was estimated using a GIS-based building energy simulation model in conjunction with Department of Energy/Energy Information Administration survey data, the Assessor's parcel data, GIS floor areas data, and remote sensing-derived building height data. The spatial patterns of anthropogenic heat discharge and energy use from residential and commercial buildings were analyzed and compared. Quantitative relationships were evaluated across multiple scales from pixel aggregation to census block. The results indicate that anthropogenic heat discharge is consistent with building energy use in terms of the spatial pattern, and that building energy use accounts for a significant fraction of anthropogenic heat discharge. The research also implies that the relationship between anthropogenic heat discharge and building energy use is scale-dependent. The simultaneous estimation of anthropogenic heat discharge and building energy use via two independent methods improves the understanding of the surface energy balance in an urban landscape. The anthropogenic heat discharge derived from remote sensing and meteorological data may be able to serve as a spatial distribution proxy for spatially-resolved building energy use, and even for fossil-fuel CO2 emissions if additional factors are considered.

Dynamics of solid thin-film dewetting in the silicon-on-insulator system

NASA Astrophysics Data System (ADS)

Bussmann, E.; Cheynis, F.; Leroy, F.; Müller, P.; Pierre-Louis, O.

2011-04-01

Using low-energy electron microscopy movies, we have measured the dewetting dynamics of single-crystal Si(001) thin films on SiO2 substrates. During annealing (T>700 °C), voids open in the Si, exposing the oxide. The voids grow, evolving Si fingers that subsequently break apart into self-organized three-dimensional (3D) Si nanocrystals. A kinetic Monte Carlo model incorporating surface and interfacial free energies reproduces all the salient features of the morphological evolution. The dewetting dynamics is described using an analytic surface-diffusion-based model. We demonstrate quantitatively that Si dewetting from SiO2 is mediated by surface-diffusion driven by surface free-energy minimization.

Momentum microscopy of ? single crystals with detailed surface characterisation

NASA Astrophysics Data System (ADS)

Ellguth, M.; Tusche, C.; Iga, F.; Suga, S.

2016-11-01

We report the in situ preparation of surfaces of the proposed topological Kondo insulator SmB? by controlled cycles of Ar ion sputtering and annealing. The procedure provides a reproducible way for the preparation of Sm- or B-rich surface terminations by low (?1080 ?C) or high (?1200 ?C) temperature annealing. The surface quality and termination were checked by low energy electron diffraction and Auger electron spectroscopy. Photoemission studies were carried out using momentum microscopy and two laboratory light sources providing polarised radiation with an energy of 6 eV (fourth harmonic of a pulsed Ti:Sapphire laser) and unpolarised radiation with an energy of 21.2 eV (He-I line of a gas discharge lamp). Full dispersions of electronic states in a wide two-dimensional momentum space were obtained by momentum microscopy from the in situ prepared Sm-terminated surface. The shape of the Fermi surface is discussed based on the sections through the bulk Brillouin zone sampled by the different photon energies.

Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality.

PubMed

Wei, Qichao; Zhao, Weilong; Yang, Yang; Cui, Beiliang; Xu, Zhijun; Yang, Xiaoning

2018-03-19

Considerable interest in characterizing protein/peptide-surface interactions has prompted extensive computational studies on calculations of adsorption free energy. However, in many cases, each individual study has focused on the application of free energy calculations to a specific system; therefore, it is difficult to combine the results into a general picture for choosing an appropriate strategy for the system of interest. Herein, three well-established computational algorithms are systemically compared and evaluated to compute the adsorption free energy of small molecules on two representative surfaces. The results clearly demonstrate that the characteristics of studied interfacial systems have crucial effects on the accuracy and efficiency of the adsorption free energy calculations. For the hydrophobic surface, steered molecular dynamics exhibits the highest efficiency, which appears to be a favorable method of choice for enhanced sampling simulations. However, for the charged surface, only the umbrella sampling method has the ability to accurately explore the adsorption free energy surface. The affinity of the water layer to the surface significantly affects the performance of free energy calculation methods, especially at the region close to the surface. Therefore, a general principle of how to discriminate between methodological and sampling issues based on the interfacial characteristics of the system under investigation is proposed. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Investigation of the changes in aerosolization behavior between the jet-milled and spray-dried colistin powders through surface energy characterization

PubMed Central

Jong, Teresa; Li, Jian; Mortonx, David A.V.; Zhou, Qi (Tony); Larson, Ian

2016-01-01

This study aimed to investigate the surface energy factors behind improved aerosolization performance of spray-dried colistin powder formulations compared to those produced by jet-milling. Inhalable colistin powder formulations were produced by jet-milling or spray-drying (with or without L-leucine). Scanning electron micrographs showed the jet-milled particles had irregularly angular shapes, while the spray-dried particles were more spherical. Significantly higher fine particle fractions (FPFs) were measured for the spray-dried (43.8-49.6%) vs. the jet-milled formulation (28.4 %) from a Rotahaler at 60L/min; albeit the size distribution of the jet-milled powder was smaller. Surprisingly, addition of L-leucine in the spray drying feed-solution gave no significant improvement in FPF. As measured by inverse gas chromatography, spray-dried formulations had significantly (p<0.001) lower dispersive, specific and total surface energy values and more uniform surface energy distributions than the jet-milled powder. Interestingly, no significant difference was measured in the specific and total surface energy values between the spray-dried formulation with or without L-leucine. Based upon our previous findings in the self-assembling behavior of colistin in aqueous solution and the surface energy data obtained here, we propose the self-assembly of colistin molecules during spray-drying, contributed significantly to the reduction of surface free energy and the superior aerosolization performance. PMID:26886330

What determines transitions between energy- and moisture-limited evaporative regimes?

NASA Astrophysics Data System (ADS)

Haghighi, E.; Gianotti, D.; Akbar, R.; Salvucci, G.; Entekhabi, D.

2017-12-01

The relationship between evaporative fraction (EF) and soil moisture (SM) has traditionally been used in atmospheric and land-surface modeling communities to determine the strength of land-atmosphere coupling in the context of the dominant evaporative regime (energy- or moisture-limited). However, recent field observations reveal that EF-SM relationship is not unique and could vary substantially with surface and/or meteorological conditions. This implies that conventional EF-SM relationships (exclusive of surface and meteorological conditions) are embedded in more complex dependencies and that in fact it is a multi-dimensional function. To fill the fundamental knowledge gaps on the important role of varying surface and meteorological conditions not accounted for by the traditional evaporative regime conceptualization, we propose a generalized EF framework using a mechanistic pore-scale model for evaporation and energy partitioning over drying soil surfaces. Nonlinear interactions among the components of the surface energy balance are reflected in a critical SM that marks the onset of transition between energy- and moisture-limited evaporative regimes. The new generalized EF framework enables physically based estimates of the critical SM, and provides new insights into the origin of land surface EF partitioning linked to meteorological input data and the evolution of land surface temperature during surface drying that affect the relative efficiency of surface energy balance components. Our results offer new opportunities to advance predictive capabilities quantifying land-atmosphere coupling for a wide range of present and projected meteorological input data.

Structure Design and Performance Tuning of Nanomaterials for Electrochemical Energy Conversion and Storage.

PubMed

Sheng, Tian; Xu, Yue-Feng; Jiang, Yan-Xia; Huang, Ling; Tian, Na; Zhou, Zhi-You; Broadwell, Ian; Sun, Shi-Gang

2016-11-15

The performance of nanomaterials in electrochemical energy conversion (fuel cells) and storage (secondary batteries) strongly depends on the nature of their surfaces. Designing the structure of electrode materials is the key approach to achieving better performance. Metal or metal oxide nanocrystals (NCs) with high-energy surfaces and open surface structures have attained significant attention in the past decade since such features possess intrinsically exceptional properties. However, they are thermodynamically metastable, resulting in a huge challenge in their shape-controlled synthesis. The tuning of material structure, design, and performance on the nanoscale for electrochemical energy conversion and storage has attracted extended attention over the past few years. In this Account, recent progress made in shape-controlled synthesis of nanomaterials with high-energy surfaces and open surface structures using both electrochemical methods and surfactant-based wet chemical route are reviewed. In fuel cells, the most important catalytic materials are Pt and Pd and their NCs with high-energy surfaces of convex or concave morphology. These exhibit remarkable activity toward electrooxidation of small organic molecules, such as formic acid, methanol, and ethanol and so on. In practical applications, the successful synthesis of Pt NCs with high-energy surfaces of small sizes (sub-10 nm) realized a superior high mass activity. The electrocatalytic performances have been further boosted by synergetic effects in bimetallic systems, either through surface decoration using foreign metal atoms or by alloying in which the high-index facet structure is preserved and the electronic structure of the NCs is altered. The intrinsic relationship of high electrocatalytic performance dependent on open structure and high-energy surface is also valid for (metal) oxide nanomaterials used in Li ion batteries (LIB). It is essential for the anode nanomaterials to have optimized structures to keep them more stable during the charge/discharge processes for reducing damaging volume expansion via intercalation and subsequent reduced battery lifetime. In the case of cathodes, tuning the surface structure of nanomaterials should be one of the most beneficial strategies to enhance the capacity and rate performance. In addition, metal oxides with unique defective structure of high catalytic activity and carbon materials of porous structure for facilitating fast Li + diffusion paths and efficiently trapping polysulfide are most important approached and employed in Li-O 2 battery and Li-S battery, respectively. In summary, significant progress has already been made in the electrocatalytic field, and likely emerging techniques based on NCs enclosed with high-energy surfaces and high-index facets could provide a promising platform to investigate the surface structure-catalytic functionality at nanoscale, thus shedding light on the rational design of practical catalysts with high activity, selectivity, and durability for energy conversion and storage.

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

PubMed

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D; Sebastiani, Daniel

2012-11-21

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

NASA Astrophysics Data System (ADS)

Wehmeyer, Christoph; Falk von Rudorff, Guido; Wolf, Sebastian; Kabbe, Gabriel; Schärf, Daniel; Kühne, Thomas D.; Sebastiani, Daniel

2012-11-01

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

Global Surface Solar Energy Anomalies Including El Nino and La Nina Years

NASA Technical Reports Server (NTRS)

Whitlock, C. H.; Brown, D. E.; Chandler, W. S.; DiPasquale, R. C.; Ritchey, Nancy A.; Gupta, Shashi K.; Wilber, Anne C.; Kratz, David P.; Stackhouse, Paul W.

2001-01-01

This paper synthesizes past events in an attempt to define the general magnitude, duration, and location of large surface solar anomalies over the globe. Surface solar energy values are mostly a function of solar zenith angle, cloud conditions, column atmospheric water vapor, aerosols, and surface albedo. For this study, solar and meteorological parameters for the 10-yr period July 1983 through June 1993 are used. These data were generated as part of the Release 3 Surface meteorology and Solar Energy (SSE) activity under the NASA Earth Science Enterprise (ESE) effort. Release 3 SSE uses upgraded input data and methods relative to previous releases. Cloud conditions are based on recent NASA Version-D International Satellite Cloud Climatology Project (ISCCP) global satellite radiation and cloud data. Meteorological inputs are from Version-I Goddard Earth Observing System (GEOS) reanalysis data that uses both weather station and satellite information. Aerosol transmission for different regions and seasons are for an 'average' year based on historic solar energy data from over 1000 ground sites courtesy of Natural Resources Canada (NRCan). These data are input to a new Langley Parameterized Shortwave Algorithm (LPSA) that calculates surface albedo and surface solar energy. That algorithm is an upgraded version of the 'Staylor' algorithm. Calculations are performed for a 280X280 km equal-area grid system over the globe based on 3-hourly input data. A bi-linear interpolation process is used to estimate data output values on a 1 X 1 degree grid system over the globe. Maximum anomalies are examined relative to El Nino and La Nina events in the tropical Pacific Ocean. Maximum year-to-year anomalies over the globe are provided for a 10-year period. The data may assist in the design of systems with increased reliability. It may also allow for better planning for emergency assistance during some atypical events.

In situ evaluation of a new silorane-based composite resin's bioadhesion properties.

PubMed

Claro-Pereira, Diogo; Sampaio-Maia, Benedita; Ferreira, Carla; Rodrigues, Andreia; Melo, Luís F; Vasconcelos, Mário R

2011-12-01

The aim of the present study was to compare, in situ, the initial dental plaque formation on a recently developed silorane-based composite resin, Filtek Silorane, and on a widely used methacrylate-based composite resin, Synergy D6, and to relate possible differences to surface free energy, hydrophobicity and type of organic matrix. Discs of Filtek Silorane and Synergy D6 were prepared and polished equally in order to attain the same surface roughness. Water, formamide and 1-bromonaphthalene contact angles were determined and the surface free energy and the hydrophobicity of the materials calculated. Two discs of each material were mounted in individual oral splints and exposed to the oral cavity of 20 participants for 4h. After this period the microbial adhesion to both materials' surface was measured by two different approaches, the DAPI staining and the plate count. Statistical analysis was performed using non-parametric tests. The surface roughness (R(a) parameter) was similar between the two materials and lower than 0.2μm. Mean water and formamide contact angles were significantly higher for Filtek Silorane, which presented significantly lower surface free energy and greater degree of hydrophobicity in comparison to Synergy D6. The bioadhesion potential evaluated by either DAPI staining or plate count did not differ between the two materials. In contrast to previous in vitro studies, the present in situ study found no statistically significant differences with respect to bacterial adhesion between Filtek Silorane and Synergy D6, despite the differences found for surface free energy and hydrophobicity. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Assessment of Global Annual Atmospheric Energy Balance from Satellite Observations

NASA Technical Reports Server (NTRS)

Lin, Bing; Stackhouse, Paul; Minnis, Patrick; Wielicki, Bruce A.; Hu, Yongxiang; Sun, Wenbo; Fan, Tai-Fang (Alice); Hinkelman, Laura

2008-01-01

Global atmospheric energy balance is one of the fundamental processes for the earth's climate system. This study uses currently available satellite data sets of radiative energy at the top of atmosphere (TOA) and surface and latent and sensible heat over oceans for the year 2000 to assess the global annual energy budget. Over land, surface radiation data are used to constrain assimilated results and to force the radiation, turbulent heat, and heat storage into balance due to a lack of observation-based turbulent heat flux estimations. Global annual means of the TOA net radiation obtained from both direct measurements and calculations are close to zero. The net radiative energy fluxes into the surface and the surface latent heat transported into the atmosphere are about 113 and 86 Watts per square meter, respectively. The estimated atmospheric and surface heat imbalances are about -8 9 Watts per square meter, values that are within the uncertainties of surface radiation and sea surface turbulent flux estimates and likely systematic biases in the analyzed observations. The potential significant additional absorption of solar radiation within the atmosphere suggested by previous studies does not appear to be required to balance the energy budget the spurious heat imbalances in the current data are much smaller (about half) than those obtained previously and debated at about a decade ago. Progress in surface radiation and oceanic turbulent heat flux estimations from satellite measurements significantly reduces the bias errors in the observed global energy budgets of the climate system.

Bending energy penalty enhances the adhesive strength of functional amyloid curli to surfaces

NASA Astrophysics Data System (ADS)

Zhang, Yao; Wang, Ao; DeBenedictis, Elizabeth P.; Keten, Sinan

2017-11-01

The functional amyloid curli fiber, a major proteinaceous component of biofilm extracellular matrices, plays an important role in biofilm formation and enterobacteriaceae adhesion. Curli nanofibers exhibit exceptional underwater adhesion to various surfaces, have high rigidity and strong tensile mechanical properties, and thus hold great promise in biomaterials. The mechanisms of how curli fibers strongly attach to surfaces and detach under force remain elusive. To investigate curli fiber adhesion to surfaces, we developed a coarse-grained curli fiber model, in which the protein subunit CsgA (curli specific gene A) self-assembles into the fiber. The coarse-grained model yields physiologically relevant and tunable bending rigidity and persistence length. The force-induced desorption of a single curli fiber is examined using coarse-grained modeling and theoretical analysis. We find that the bending energy penalty arising from high persistence length enhances the resistance of the curli fiber against desorption and thus strengthens the adhesion of the curli fiber to surfaces. The CsgA-surface adhesion energy and the curli fiber bending rigidity both play crucial roles in the resistance of curli fiber against desorption from surfaces. To enable the desorption process, the applied peeling force must overcome both the interfacial adhesion energy and the energy barrier for bending the curli fiber at the peeling front. We show that the energy barrier to desorption increases with the interfacial adhesion energy, however, the bending induced failure of a single curli fiber limits the work of adhesion if the proportion of the CsgA-surface adhesion energy to the CsgA-CsgA cohesive energy becomes large. These results illustrate that the optimal adhesion performance of nanofibers is dictated by the interplay between bending, surface energy and cohesive energy. Our model provides timely insight into enterobacteriaceae adhesion mechanisms as well as future designs of engineered curli fiber based adhesives.

Applications of a thermal-based two-source energy balance model using Priestley-Taylor approach for surface temperature partitioning (TSEB_PTT) under advective conditions

USDA-ARS?s Scientific Manuscript database

Operational application of the two source energy balance model (TSEB) which can estimate evaportranspiration (ET) and the components evaporation (E), transpiration (T) of the land surface in different climates is very useful for many applications in hydrology and agriculture. The TSEB model uses an ...

Solar selective performance of metal nitride/oxynitride based magnetron sputtered thin film coatings: a comprehensive review

NASA Astrophysics Data System (ADS)

Ibrahim, Khalil; Taha, Hatem; Mahbubur Rahman, M.; Kabir, Humayun; Jiang, Zhong-Tao

2018-03-01

Since solar-thermal collectors are considered to be the most direct way of converting solar energy into usable forms, in the last few years growing attention has been paid to the development of transition metal nitride and metal oxynitride based thin film selective surfaces for solar-thermal collectors, in order to harvest more solar energy. A solar-thermal energy system, generally, shows very high solar absorption of incident solar radiation from the solar-thermal collectors in the visible range (0.3 to 2.5 μm) and extremely low thermal losses through emission (or high reflection) in the infrared region (≥2.5 μm). The efficiency of a solar-thermal energy conversion system can be improved by the use of solar selective surfaces consisting of novel metallic nanoparticles embedded in metal nitride/oxynitride systems. In order to enhance the effectiveness of solar-thermal devices, solar selective surfaces with high thermal stability are a prerequisite. Over the years, substantial efforts have been made in the field of solar selective surfaces to attain higher solar absorptance and lower thermal emittance in high temperature (above 400 °C) applications. In this article, we review the present state-of-the-art transition metal nitride and/or oxynitride based vacuum sputtered nanostructured thin film coatings, with respect to their optical and solar selective surface applications. We have also summarized the solar selectivity data from recently published investigations, including discussion on some potential applications for these materials.

Energy density and energy flow of plasmonic waves in bilayer graphene

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2017-07-01

The propagation of plasmonic waves in bilayer graphene is studied based on the classical electrodynamics. The interactions between conduction electrons confined to move on the surface of each layer are taken into account via the two-dimensional linearized hydrodynamic model. The energy theorem of electrodynamics is cast in a form which yields expressions for energy density and energy flow of p-polarized surface plasmon polariton waves in bilayer graphene. Numerical results show that the presence of two layers causes the appearance of two branches in the dispersion relation that introduce alterations in the physical behavior of the energy, power flow and the energy transport velocity, in comparison with the results of monolayer graphene.

Generalized stacking fault energies of alloys.

PubMed

Li, Wei; Lu, Song; Hu, Qing-Miao; Kwon, Se Kyun; Johansson, Börje; Vitos, Levente

2014-07-02

The generalized stacking fault energy (γ surface) provides fundamental physics for understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation, we calculate the γ surface for the disordered Cu-Al, Cu-Zn, Cu-Ga, Cu-Ni, Pd-Ag and Pd-Au alloys. Studying the effect of segregation of the solute to the stacking fault planes shows that only the local chemical composition affects the γ surface. The calculated alloying trends are discussed using the electronic band structure of the base and distorted alloys.Based on our γ surface results, we demonstrate that the previous revealed 'universal scaling law' between the intrinsic energy barriers (IEBs) is well obeyed in random solid solutions. This greatly simplifies the calculations of the twinning measure parameters or the critical twinning stress. Adopting two twinnability measure parameters derived from the IEBs, we find that in binary Cu alloys, Al, Zn and Ga increase the twinnability, while Ni decreases it. Aluminum and gallium yield similar effects on the twinnability.

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Behavior of pentacene initial nucleation on various dielectrics and its effect on carrier transport in organic field-effect transistor.

PubMed

Qi, Qiong; Yu, Aifang; Wang, Liangmin; Jiang, Chao

2010-11-01

The influence of dielectric surface energy on the initial nucleation and the growth of pentacene films as well as the electrical properties of the pentacene-based field-effect transistors are investigated. We have examined a range of organic and inorganic dielectrics with different surface energies, such as polycarbonate/SiO2, polystyrene/SiO2, and PMMA/SiO2 bi-layered dielectrics and also the bare SiO2 dielectric. Atomic force microscopy measurements of sub-monolayer and thick pentacene films indicated that the growth of pentacene film was in Stranski-Kranstanow growth mode on all the dielectrics. However, the initial nucleation density and the size of the first-layered pentacene islands deposited on different dielectrics are drastically influenced by the dielectric surface energy. With the increasing of the surface energy, the nucleation density increased and thus the average size of pentacene islands for the first mono-layer deposition decreased. The performance of fabricated pentacene-based thin film transistors was found to be highly related to nucleation density and the island size of deposited Pentacene film, and it had no relationship to the final particle size of the thick pentacene film. The field effect mobility of the thin film transistor could be achieved as high as 1.38 cm2Ns with on/off ratio over 3 x 10(7) on the PS/SiO2 where the lowest surface energy existed among all the dielectrics. For comparison, the values of mobility and on/off ratio were 0.42 cm2Ns and 1 x 10(6) for thin film transistor deposited directly on bare SiO2 having the highest surface energy.

Direct Measurement of the Surface Energy of Graphene.

PubMed

van Engers, Christian D; Cousens, Nico E A; Babenko, Vitaliy; Britton, Jude; Zappone, Bruno; Grobert, Nicole; Perkin, Susan

2017-06-14

Graphene produced by chemical vapor deposition (CVD) is a promising candidate for implementing graphene in a range of technologies. In most device configurations, one side of the graphene is supported by a solid substrate, wheras the other side is in contact with a medium of interest, such as a liquid or other two-dimensional material within a van der Waals stack. In such devices, graphene interacts on both faces via noncovalent interactions and therefore surface energies are key parameters for device fabrication and operation. In this work, we directly measured adhesive forces and surface energies of CVD-grown graphene in dry nitrogen, water, and sodium cholate using a modified surface force balance. For this, we fabricated large (∼1 cm 2 ) and clean graphene-coated surfaces with smooth topography at both macro- and nanoscales. By bringing two such surfaces into contact and measuring the force required to separate them, we measured the surface energy of single-layer graphene in dry nitrogen to be 115 ± 4 mJ/m 2 , which was similar to that of few-layer graphene (119 ± 3 mJ/m 2 ). In water and sodium cholate, we measured interfacial energies of 83 ± 7 and 29 ± 6 mJ/m 2 , respectively. Our work provides the first direct measurement of graphene surface energy and is expected to have an impact both on the development of graphene-based devices and contribute to the fundamental understanding of surface interactions.

Atomic force microscopy study on topography of films produced by ion-based techniques

NASA Astrophysics Data System (ADS)

Wang, X.; Liu, X. H.; Zou, S. C.; Martin, P. J.; Bendavid, A.

1996-09-01

The evolution of surface morphologies of films prepared by ion-based deposition techniques has been investigated by atomic force microscopy. Two deposition processes, filtered arc deposition (FAD) and ion-beam-assisted deposition, where low-energy (<100 eV) ion irradiation and high-energy (several tens of keV) ion-beam bombardment concurrent with film growth were involved, respectively, have been employed to prepare TiN and Al films. Comparative studies on the effect of energetic ions on the development of topography have been performed between the low-ion-energy regime and high-ion-energy regime. In addition, the relationship between topography and mechanical properties of thin films has been revealed, by involving thin films prepared by thermal evaporation deposition (TED), where almost all depositing particles are neutral. In the images of the TED TiN and Al films, a large number of porous and deep boundaries between columnar grains was observed, suggesting a very rough and loose surface. In contrast, the FAD films exhibited much denser surface morphologies, although still columnar. The root-mean-square roughness of the FAD films was less than 1 Å. Hardness test and optical parameter measurement indicated that the FAD films were much harder and, in the case of optical films, much more transparent than the TED films, which was considered to arise from the denser surface morphologies rather than crystallization of the films. The high density and super smoothness of the FAD films, and the resultant mechanical and optical properties superior to those of the TED films, were attributed to the enhancement of surface migration of the deposited adatoms in the FAD process, which could provide intensive low-energy ion irradiation during film growth. As for topography modification by high-energy ion-beam bombardment concurrent with film growth, in addition to the increase of surface diffusion due to elastic collision and thermal spikes, physical sputtering must be considered while explaining the development of the film topography. Both surface migration enhancement and sputtering played important roles in the case of high-energy heavy-ion-beam bombardment, under which condition surface morphology characterized by dense columns with larger dimension and deep clean boundaries was formed. However, under high-energy light-ion-beam bombardment, the sputtering was dominant, and the variation of sputtering coefficient with position on the surface of growing film led to the formation of cones.

A spatial-temporal method for assessing the energy balance dynamics of partially sealed surfaces.

NASA Astrophysics Data System (ADS)

Pipkins, Kyle; Kleinschmit, Birgit; Wessolek, Gerd

2017-04-01

The effects of different types of sealed surfaces on the surface energy balance have been well-studied in the past. However, these field studies typically aggregate these surfaces into continuous units. The proposed method seeks to disaggregate such surfaces into paving and seam areas using spatial methods, and to consider the temperature dynamics under wet and dry conditions between these two components. This experimental work is undertaken using a thermal camera to record a time series of images over two lysimeters with differing levels of surface sealing. The images are subsequently decomposed into component materials using object-based image analysis and compared on the basis of both the surface materials as well as the spatial configuration of materials. Finally, a surface energy balance method is used to estimate evaporation rates from the surfaces, both separately for the different surface components as well as using the total surface mean. Results are validated using the output of the weighing lysimeter. Our findings will determine whether the explicitly spatial method is an improvement over the mean aggregate method.

The Role of Interface Shape on the Impact Characteristics and Cranial Fracture Patterns Using the Immature Porcine Head Model,.

PubMed

Vaughan, Patrick E; Vogelsberg, Caitlin C M; Vollner, Jennifer M; Fenton, Todd W; Haut, Roger C

2016-09-01

The forensic literature suggests that when adolescents fall onto edged and pointed surfaces, depressed fractures can occur at low energy levels. This study documents impact biomechanics and fracture characteristics of infant porcine skulls dropped onto flat, curved, edged, and focal surfaces. Results showed that the energy needed for fracture initiation was nearly four times higher against a flat surface than against the other surfaces. While characteristic measures of fracture such as number and length of fractures did not vary with impact surface shape, the fracture patterns did depend on impact surface shape. While experimental impacts against the flat surface produced linear fractures initiating at sutural boundaries peripheral to the point of impact (POI), more focal impacts produced depressed fractures initiating at the POI. The study supported case-based forensic literature suggesting cranial fracture patterns depend on impact surface shape and that fracture initiation energy is lower for more focal impacts. © 2016 American Academy of Forensic Sciences.

Multi-phase-field method for surface tension induced elasticity

NASA Astrophysics Data System (ADS)

Schiedung, Raphael; Steinbach, Ingo; Varnik, Fathollah

2018-01-01

A method, based on the multi-phase-field framework, is proposed that adequately accounts for the effects of a coupling between surface free energy and elastic deformation in solids. The method is validated via a number of analytically solvable problems. In addition to stress states at mechanical equilibrium in complex geometries, the underlying multi-phase-field framework naturally allows us to account for the influence of surface energy induced stresses on phase transformation kinetics. This issue, which is of fundamental importance on the nanoscale, is demonstrated in the limit of fast diffusion for a solid sphere, which melts due to the well-known Gibbs-Thompson effect. This melting process is slowed down when coupled to surface energy induced elastic deformation.

First principles investigation of heterogeneous catalysis on metal oxide surfaces

NASA Astrophysics Data System (ADS)

Ghoussoub, Mireille

Metal oxides possess unique electronic and structural properties that render them highly favourable for applications in heterogeneous catalysis. In this study, computational atomistic modelling based on Density Functional Theory was used to investigate the reduction of carbon dioxide over hydroxylated indium oxide nanoparticles, as well at the activation of methane over oxygen-covered bimetallic surfaces. The first study employed metadynamics-biased ab initio molecular dynamics to obtain the free energy surface of the various reaction steps at finite temperature. In the second study, the nudged elastic band method was used to probe the C-H activation mechanisms for different surface configurations. In both cases, activation energies, reaction energies, transition state structures, and charge analysis results are used to explain the underlying mechanistic pathways.

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

NASA Astrophysics Data System (ADS)

Kwon, Kideok D.; Newton, Aric G.

2016-10-01

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities regardless of the water chemical potential. The equilibrium morphology of pyrophyllite crystals is also expected to be dependent on these two environmental variables. Surface defects may impact the surface reactivity. We discuss the thermodynamic stability of a possible Si cation vacancy defect which provides additional hydroxyl group on the surface.

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.

Theory of fracture mechanics based upon plasticity

NASA Technical Reports Server (NTRS)

Lee, J. D.

1976-01-01

A theory of fracture mechanics is formulated on the foundation of continuum mechanics. Fracture surface is introduced as an unknown quantity and is incorporated into boundary and initial conditions. Surface energy is included in the global form of energy conservation law and the dissipative mechanism is formulated into constitutive equations which indicate the thermodynamic irreversibility and the irreversibility of fracture process as well.

A new approach to estimating evaporation from lakes and reservoirs based on energy balance and remote sensing data

NASA Astrophysics Data System (ADS)

Majidi, Maysam; Sadeghi, Morteza; Shafiei, Mojtaba; Alizadeh, Amin; Farid, Alireza; Azad, Mohammadreza; Vazifedoust, Majid

2016-04-01

Estimating evaporation from water bodies such as lakes and reservoirs is commonly a difficult task, especially due to the lack of reliable and available ground data. Remote sensing (RS) data has shown a great potential for filling the gap. Nonetheless, interpretation of the RS data (e.g. optical reflectance, thermal emission, etc.) for estimating water evaporation has remained as a challenge. In this paper, we present a novel approach for estimating water evaporation based on satellite RS data and some readily measurable ground data. In the proposed approach, named as "Reference and Water surface Energy Balance (RWEB)", we define a reference surface and then solve the energy balance equation simultaneously for the reference surfaces and water surface. This approach was tested over the Doosti dam reservoir (north east of Iran) using whether station and RS data as well as water temperature measured biweekly along the study. Accuracy of the RWEB algorithm was examined by comparison to the standard "Bowen Ratio Energy Balance (BREB)" RS algorithm. The RMSD value of 0.047 mm/year indicated a good agreement between RWEB and BREB algorithms, while RWEB provides an easier-to-use approach regarding its required input variables.

Saddle-like topological surface states on the T T'X family of compounds (T , T' = Transition metal, X =Si , Ge)

NASA Astrophysics Data System (ADS)

Singh, Bahadur; Zhou, Xiaoting; Lin, Hsin; Bansil, Arun

2018-02-01

Topological nodal-line semimetals are exotic conductors that host symmetry-protected conducting nodal lines in their bulk electronic spectrum and nontrivial drumhead states on the surface. Based on first-principles calculations and an effective model analysis, we identify the presence of topological nodal-line semimetal states in the low crystalline symmetric T T'X family of compounds (T ,T' = transition metal, X = Si or Ge) in the absence of spin-orbit coupling (SOC). Taking ZrPtGe as an exemplar system, we show that owing to small lattice symmetry this material harbors a single nodal line on the ky=0 plane with large energy dispersion and unique drumhead surface state with a saddlelike energy dispersion. When the SOC is included, the nodal line gaps out and the system transitions to a strong topological insulator state with Z2=(1 ;000 ) . The topological surface state evolves from the drumhead surface state via the sharing of its saddlelike energy dispersion within the bulk energy gap. These features differ remarkably from those of the currently known topological surface states in topological insulators such as Bi2Se3 with Dirac-cone-like energy dispersions.

Locating landmarks on high-dimensional free energy surfaces

PubMed Central

Chen, Ming; Yu, Tang-Qing; Tuckerman, Mark E.

2015-01-01

Coarse graining of complex systems possessing many degrees of freedom can often be a useful approach for analyzing and understanding key features of these systems in terms of just a few variables. The relevant energy landscape in a coarse-grained description is the free energy surface as a function of the coarse-grained variables, which, despite the dimensional reduction, can still be an object of high dimension. Consequently, navigating and exploring this high-dimensional free energy surface is a nontrivial task. In this paper, we use techniques from multiscale modeling, stochastic optimization, and machine learning to devise a strategy for locating minima and saddle points (termed “landmarks”) on a high-dimensional free energy surface “on the fly” and without requiring prior knowledge of or an explicit form for the surface. In addition, we propose a compact graph representation of the landmarks and connections between them, and we show that the graph nodes can be subsequently analyzed and clustered based on key attributes that elucidate important properties of the system. Finally, we show that knowledge of landmark locations allows for the efficient determination of their relative free energies via enhanced sampling techniques. PMID:25737545

An adaptive interpolation scheme for molecular potential energy surfaces

NASA Astrophysics Data System (ADS)

Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

2016-08-01

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

Effects of thermally induced denaturation on technological-functional properties of whey protein isolate-based films.

PubMed

Schmid, M; Krimmel, B; Grupa, U; Noller, K

2014-09-01

This study examined how and to what extent the degree of denaturation affected the technological-functional properties of whey protein isolate (WPI)-based coatings. It was observed that denaturation affected the material properties of WPI-coated films significantly. Surface energy decreased by approximately 20% compared with native coatings. Because the surface energy of a coating should be lower than that of the substrate, this might result in enhanced wettability characteristics between WPI-based solution and substrate surface. Water vapor barrier properties increased by about 35% and oxygen barrier properties increased by approximately 33%. However, significant differences were mainly observed between coatings made of fully native WPI and ones with a degree of denaturation of 25%. Higher degrees of denaturation did not lead to further improvement of material properties. This observation offers cost-saving potential: a major share of denatured whey proteins may be replaced by fully native ones that are not exposed to energy-intensive heat treatment. Furthermore, native WPI solutions can be produced with higher dry matter content without gelatinizing. Hence, less moisture has to be removed through drying, resulting in reduced energy consumption. Copyright © 2014 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

An Analysis of Inter-annual Variability and Uncertainty of Continental Surface Heat Fluxes

NASA Astrophysics Data System (ADS)

Huang, S. Y.; Deng, Y.; Wang, J.

2016-12-01

The inter-annual variability and the corresponding uncertainty of land surface heat fluxes during the first decade of the 21st century are re-evaluated at continental scale based on the heat fluxes estimated by the maximum entropy production (MEP) model. The MEP model predicted heat fluxes are constrained by surface radiation fluxes, automatically satisfy surface energy balance, and are independent of temperature/moisture gradient, wind speed, and roughness lengths. The surface radiation fluxes and temperature data from Clouds and the Earth's Radiant Energy System and the surface specific humidity data from Modern-Era Retrospective analysis for Research and Applications were used to reproduce the global surface heat fluxes with land-cover data from the NASA Energy and Water cycle Study (NEWS). Our analysis shows that the annual means of continental latent heat fluxes have increasing trends associated with increasing trends in surface net radiative fluxes. The sensible heat fluxes also have increasing trends over most continents except for South America. Ground heat fluxes have little trends. The continental-scale analysis of the MEP fluxes are compared with other existing global surface fluxes data products and the implications of the results for inter-annual to decadal variability of regional surface energy budget are discussed.

Alkali Metal/Salt Thermal-Energy-Storage Systems

NASA Technical Reports Server (NTRS)

Phillips, Wayne W.; Stearns, John W.

1987-01-01

Proposed thermal-energy-storage system based on mixture of alkali metal and one of its halide salts; metal and salt form slurry of two immiscible melts. Use of slurry expected to prevent incrustations of solidified salts on heat-transfer surfaces that occur where salts alone used. Since incrustations impede heat transfer, system performance improved. In system, charging heat-exchanger surface immersed in lower liquid, rich in halide-salt, phase-charge material. Discharging heat exchanger surface immersed in upper liquid, rich in alkali metal.

Registration of cortical surfaces using sulcal landmarks for group analysis of MEG data☆

PubMed Central

Joshi, Anand A.; Shattuck, David W.; Thompson, Paul M.; Leahy, Richard M.

2010-01-01

We present a method to register individual cortical surfaces to a surface-based brain atlas or canonical template using labeled sulcal curves as landmark constraints. To map one cortex smoothly onto another, we minimize a thin-plate spline energy defined on the surface by solving the associated partial differential equations (PDEs). By using covariant derivatives in solving these PDEs, we compute the bending energy with respect to the intrinsic geometry of the 3D surface rather than evaluating it in the flattened metric of the 2D parameter space. This covariant approach greatly reduces the confounding effects of the surface parameterization on the resulting registration. PMID:20824115

Fabricating small-scale, curved, polymeric structures with convex and concave menisci through interfacial free energy equilibrium.

PubMed

Cheng, Chao-Min; Matsuura, Koji; Wang, I-Jan; Kuroda, Yuka; LeDuc, Philip R; Naruse, Keiji

2009-11-21

Polymeric curved structures are widely used in imaging systems including optical fibers and microfluidic channels. Here, we demonstrate that small-scale, poly(dimethylsiloxane) (PDMS)-based, curved structures can be fabricated through controlling interfacial free energy equilibrium. Resultant structures have a smooth, symmetric, curved surface, and may be convex or concave in form based on surface tension balance. Their curvatures are controlled by surface characteristics (i.e., hydrophobicity and hydrophilicity) of the molds and semi-liquid PDMS. In addition, these structures are shown to be biocompatible for cell culture. Our system provides a simple, efficient and economical method for generating integrateable optical components without costly fabrication facilities.

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.

A method for computing ion energy distributions for multifrequency capacitive discharges

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

Wu, Alan C. F.; Lieberman, M. A.; Verboncoeur, J. P.

2007-03-01

The ion energy distribution (IED) at a surface is an important parameter for processing in multiple radio frequency driven capacitive discharges. An analytical model is developed for the IED in a low pressure discharge based on a linear transfer function that relates the time-varying sheath voltage to the time-varying ion energy response at the surface. This model is in good agreement with particle-in-cell simulations over a wide range of single, dual, and triple frequency driven capacitive discharge excitations.

Surface properties of poly(acrylonitrile) (PAN) precipitation polymerized in supercritical CO2 and the influence of the molecular weight.

PubMed

Shen, Qing; Gu, Qing-Feng; Hu, Jian-Feng; Teng, Xin-Rong; Zhu, Yun-Feng

2003-11-15

In this paper, the surface properties, e.g., the total surface free energy and the related Lifshitz-van der Waals and Lewis acid-base components, of polyacrylonitrile (PAN) precipitation polymerized in supercritical CO(2) have been characterized. Moreover, the influence of molecular weight varying has been also investigated. Results show that the surface properties of PAN resulting from supercritical CO(2) are different from those obtained by the conventional method. Of these data, one important finding is that the supercritical CO(2) PAN seems to decrease the surface free energy with the increased molecular weight. Based on previous recorded NMR spectra of this PAN and especially compared to commercial PAN, such phenomena are discussed and ascribed to an increase of the H-bonds and a reduction of the isotacticity in the supercritical CO(2) condition for PAN.

Non-closure of the surface energy balance explained by phase difference between vertical velocity and scalars of large atmospheric eddies

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

Gao, Zhongming; Liu, Heping; Katul, Gabriel G.

It is now accepted that large-scale turbulent eddies impact the widely reported non-closure of the surface energy balance when latent and sensible heat fluxes are measured using the eddy covariance method in the atmospheric surface layer (ASL). However, a mechanistic link between large eddies and non-closure of the surface energy balance remains a subject of inquiry. Here, measured 10 Hz time series of vertical velocity, air temperature, and water vapor density collected in the ASL are analyzed for conditions where entrainment and/or horizontal advection separately predominate. The series are decomposed into small- and large- eddies based on a frequency cutoffmore » and their contributions to turbulent fluxes are analyzed. Phase difference between vertical velocity and water vapor density associated with large eddies reduces latent heat fluxes, especially in conditions where advection prevails. Furthermore, enlarged phase difference of large eddies linked to entrainment or advection occurrence leads to increased residuals of the surface energy balance.« less

Non-closure of the surface energy balance explained by phase difference between vertical velocity and scalars of large atmospheric eddies

DOE PAGES

Gao, Zhongming; Liu, Heping; Katul, Gabriel G.; ...

2017-03-16

It is now accepted that large-scale turbulent eddies impact the widely reported non-closure of the surface energy balance when latent and sensible heat fluxes are measured using the eddy covariance method in the atmospheric surface layer (ASL). However, a mechanistic link between large eddies and non-closure of the surface energy balance remains a subject of inquiry. Here, measured 10 Hz time series of vertical velocity, air temperature, and water vapor density collected in the ASL are analyzed for conditions where entrainment and/or horizontal advection separately predominate. The series are decomposed into small- and large- eddies based on a frequency cutoffmore » and their contributions to turbulent fluxes are analyzed. Phase difference between vertical velocity and water vapor density associated with large eddies reduces latent heat fluxes, especially in conditions where advection prevails. Furthermore, enlarged phase difference of large eddies linked to entrainment or advection occurrence leads to increased residuals of the surface energy balance.« less

Effects of surface roughness and energy on ice adhesion strength

NASA Astrophysics Data System (ADS)

Zou, M.; Beckford, S.; Wei, R.; Ellis, C.; Hatton, G.; Miller, M. A.

2011-02-01

The aim of this study is to investigate the effects of surface roughness and surface energy on ice adhesion strength. Sandblasting technique was used to prepare samples with high roughness. Silicon-doped hydrocarbon and fluorinated-carbon thin films were employed to alter the surface energy of the samples. Silicon-doped hydrocarbon films were deposited by plasma-enhanced chemical vapor deposition, while fluorinated-carbon films were produced using deep reactive ion etching equipment by only activating the passivation step. Surface topographies were characterized using scanning electron microscopy and a stylus profilometer. The surface wetting properties were characterized by a video-based contact angle measurement system. The adhesion strength of ice formed from a water droplet on these surfaces was studied using a custom-built shear force test apparatus. It was found that the ice adhesion strength is correlated to the water contact angles of the samples only for surfaces with similar roughness: the ice adhesion strength decreases with the increase in water contact angle. The study also shows that smoother as-received sample surfaces have lower ice adhesion strength than the much rougher sandblasted surfaces.

Si(111) strained layers on Ge(111): Evidence for c (2 ×4 ) domains

NASA Astrophysics Data System (ADS)

Zhachuk, R.; Coutinho, J.; Dolbak, A.; Cherepanov, V.; Voigtländer, B.

2017-08-01

The tensile-strained Si (111 ) layers grown on top of Ge (111 ) substrates are studied by combining scanning tunneling microscopy, low-energy electron diffraction, and first-principles calculations. It is shown that the layers exhibit c (2 ×4 ) domains, which are separated by domain walls along <1 ¯10 > directions. A model structure for the c (2 ×4 ) domains is proposed, which shows low formation energy and good agreement with the experimental data. The results of our calculations suggest that Ge atoms are likely to replace Si atoms with dangling bonds on the surface (rest-atoms and adatoms), thus significantly lowering the surface energy and inducing the formation of domain walls. The experiments and calculations demonstrate that when surface strain changes from compressive to tensile, the (111) reconstruction converts from dimer-adatom-stacking fault-based to adatom-based structures.

Dendritic growth shapes in kinetic Monte Carlo models

NASA Astrophysics Data System (ADS)

Krumwiede, Tim R.; Schulze, Tim P.

2017-02-01

For the most part, the study of dendritic crystal growth has focused on continuum models featuring surface energies that yield six pointed dendrites. In such models, the growth shape is a function of the surface energy anisotropy, and recent work has shown that considering a broader class of anisotropies yields a correspondingly richer set of growth morphologies. Motivated by this work, we generalize nanoscale models of dendritic growth based on kinetic Monte Carlo simulation. In particular, we examine the effects of extending the truncation radius for atomic interactions in a bond-counting model. This is done by calculating the model’s corresponding surface energy and equilibrium shape, as well as by running KMC simulations to obtain nanodendritic growth shapes. Additionally, we compare the effects of extending the interaction radius in bond-counting models to that of extending the number of terms retained in the cubic harmonic expansion of surface energy anisotropy in the context of continuum models.

Surface tension and modeling of cellular intercalation during zebrafish gastrulation.

PubMed

Calmelet, Colette; Sepich, Diane

2010-04-01

In this paper we discuss a model of zebrafish embryo notochord development based on the effect of surface tension of cells at the boundaries. We study the process of interaction of mesodermal cells at the boundaries due to adhesion and cortical tension, resulting in cellular intercalation. From in vivo experiments, we obtain cell outlines of time-lapse images of cell movements during zebrafish embryo development. Using Cellular Potts Model, we calculate the total surface energy of the system of cells at different time intervals at cell contacts. We analyze the variations of total energy depending on nature of cell contacts. We demonstrate that our model can be viable by calculating the total surface energy value for experimentally observed configurations of cells and showing that in our model these configurations correspond to a decrease in total energy values in both two and three dimensions.

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

NASA Astrophysics Data System (ADS)

De, Sandip; Schaefer, Bastian; Sadeghi, Ali; Sicher, Michael; Kanhere, D. G.; Goedecker, Stefan

2014-02-01

Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.

Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling.

PubMed

Shaffer, Patrick; Valsson, Omar; Parrinello, Michele

2016-12-13

In recent work, we demonstrated that it is possible to obtain approximate representations of high-dimensional free energy surfaces with variationally enhanced sampling ( Shaffer, P.; Valsson, O.; Parrinello, M. Proc. Natl. Acad. Sci. , 2016 , 113 , 17 ). The high-dimensional spaces considered in that work were the set of backbone dihedral angles of a small peptide, Chignolin, and the high-dimensional free energy surface was approximated as the sum of many two-dimensional terms plus an additional term which represents an initial estimate. In this paper, we build on that work and demonstrate that we can calculate high-dimensional free energy surfaces of very high accuracy by incorporating additional terms. The additional terms apply to a set of collective variables which are more coarse than the base set of collective variables. In this way, it is possible to build hierarchical free energy surfaces, which are composed of terms that act on different length scales. We test the accuracy of these free energy landscapes for the proteins Chignolin and Trp-cage by constructing simple coarse-grained models and comparing results from the coarse-grained model to results from atomistic simulations. The approach described in this paper is ideally suited for problems in which the free energy surface has important features on different length scales or in which there is some natural hierarchy.

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.

Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2017-05-01

To study the scattering of CO off a movable Cu(100) surface, extensive multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) calculations are performed based on the SAP [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] potential energy surface in conjunction with a recently developed expansion model [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)] for including lattice motion. The surface vibration potential is constructed by a sum of Morse potentials where the parameters are determined by simulating the vibrational energies of a clean Cu(100) surface. Having constructed the total Hamiltonian, extensive dynamical calculations in both time-independent and time-dependent schemes are performed. Two-layer MCTDH (i.e., normal MCTDH) block-improved-relaxations (time-independent scheme) show that increasing the number of included surface vibrational dimensions lets the vibrational energies of CO/Cu(100) decrease for the frustrated translation (T mode), which is of low energy but increase those of the frustrated rotation (R mode) and the CO-Cu stretch (S mode), whose vibrational energies are larger than the energies of the in-plane surface vibrations (˜79 cm-1). This energy-shifting behavior was predicted and discussed by a simple model in our previous publication [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)]. By the flux analysis of the MCTDH/ML-MCTDH propagated wave packets, we calculated the sticking probabilities for the X + 0D, X + 1D, X + 3D, X + 5D, and X + 15D systems, where "X" stands for the used dimensionality of the CO/rigid-surface system and the second entry denotes the number of surface degrees of freedom included. From these sticking probabilities, the X + 5D/15D calculations predict a slower decrease of sticking with increasing energy as compared to the sticking of the X + 0D/1D/3D calculations. This is because the translational energy of CO is more easily transferred to surface vibrations, when the vibrational dimensionality of the surface is enlarged.

Functionalization of graphene for efficient energy conversion and storage.

PubMed

Dai, Liming

2013-01-15

As global energy consumption accelerates at an alarming rate, the development of clean and renewable energy conversion and storage systems has become more important than ever. Although the efficiency of energy conversion and storage devices depends on a variety of factors, their overall performance strongly relies on the structure and properties of the component materials. Nanotechnology has opened up new frontiers in materials science and engineering to meet this challenge by creating new materials, particularly carbon nanomaterials, for efficient energy conversion and storage. As a building block for carbon materials of all other dimensionalities (such as 0D buckyball, 1D nanotube, 3D graphite), the two-dimensional (2D) single atomic carbon sheet of graphene has emerged as an attractive candidate for energy applications due to its unique structure and properties. Like other materials, however, a graphene-based material that possesses desirable bulk properties rarely features the surface characteristics required for certain specific applications. Therefore, surface functionalization is essential, and researchers have devised various covalent and noncovalent chemistries for making graphene materials with the bulk and surface properties needed for efficient energy conversion and storage. In this Account, I summarize some of our new ideas and strategies for the controlled functionalization of graphene for the development of efficient energy conversion and storage devices, such as solar cells, fuel cells, supercapacitors, and batteries. The dangling bonds at the edge of graphene can be used for the covalent attachment of various chemical moieties while the graphene basal plane can be modified via either covalent or noncovalent functionalization. The asymmetric functionalization of the two opposite surfaces of individual graphene sheets with different moieties can lead to the self-assembly of graphene sheets into hierarchically structured materials. Judicious application of these site-selective reactions to graphene sheets has opened up a rich field of graphene-based energy materials with enhanced performance in energy conversion and storage. These results reveal the versatility of surface functionalization for making sophisticated graphene materials for energy applications. Even though many covalent and noncovalent functionalization methods have already been reported, vast opportunities remain for developing novel graphene materials for highly efficient energy conversion and storage systems.

Global potential energy surface of ground state singlet spin O4

NASA Astrophysics Data System (ADS)

Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

2018-02-01

A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

Super-Hydrophobic Surface Prepared by Lanthanide Oxide Ceramic Deposition Through PS-PVD Process

NASA Astrophysics Data System (ADS)

Li, Jie; Li, Cheng-Xin; Chen, Qing-Yu; Gao, Jiu-Tao; Wang, Jun; Yang, Guan-Jun; Li, Chang-Jiu

2017-02-01

Super-hydrophobic surface has received widespread attention in recent years. Both the surface morphology and chemical composition have significant impact on hydrophobic performance. A novel super-hydrophobic surface based on plasma spray-vapor deposition was introduced in the present paper. Samaria-doped ceria, which has been proved as an intrinsic hydrophobic material, was used as feedstock material. Additionally, in order to investigate the influence of surface free energy on the hydrophobicity, chemical modification by low surface free energy materials including stearic acid and 1,1,2,2-tetrahydroperfluorodecyltrimethoxysilane (FAS) was used on coating surface. Scanning electron microscopy and Fourier transform infrared spectroscopy were employed to characterize the coating surface. The results show that the obtained surface has a hierarchical structure composed by island-like structures agglomerated with angular-like sub-micrometer-sized particles. Moreover, with the surface free energy decreases, the hydrophobic property of the surface improves gradually. The water contact angle of the as-sprayed coating surface increases from 110° to 148° after modification by stearic acid and up to 154° by FAS. Furthermore, the resultant surface with super-hydrophobicity exhibits an excellent stability.

Surface symmetry energy of nuclear energy density functionals

NASA Astrophysics Data System (ADS)

Nikolov, N.; Schunck, N.; Nazarewicz, W.; Bender, M.; Pei, J.

2011-03-01

We study the bulk deformation properties of the Skyrme nuclear energy density functionals (EDFs). Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band heads in Hg and Pb isotopes and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear EDFs. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

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.

On Averaging Timescales for the Surface Energy Budget Closure Problem

NASA Astrophysics Data System (ADS)

Grachev, A. A.; Fairall, C. W.; Persson, O. P. G.; Uttal, T.; Blomquist, B.; McCaffrey, K.

2017-12-01

An accurate determination of the surface energy budget (SEB) and all SEB components at the air-surface interface is of obvious relevance for the numerical modelling of the coupled atmosphere-land/ocean/snow system over different spatial and temporal scales, including climate modelling, weather forecasting, environmental impact studies, and many other applications. This study analyzes and discusses comprehensive measurements of the SEB and the surface energy fluxes (turbulent, radiative, and ground heat) made over different underlying surfaces based on the data collected during several field campaigns. Hourly-averaged, multiyear data sets collected at two terrestrial long-term research observatories located near the coast of the Arctic Ocean at Eureka (Canadian Archipelago) and Tiksi (East Siberia) and half-hourly averaged fluxes collected during a year-long field campaign (Wind Forecast Improvement Project 2, WFIP 2) at the Columbia River Gorge (Oregon) in areas of complex terrain. Our direct measurements of energy balance show that the sum of the turbulent sensible and latent heat fluxes systematically underestimate the available energy at half-hourly and hourly time scales by around 20-30% at these sites. This imbalance of the surface energy budget is comparable to other terrestrial sites. Surface energy balance closure is a formulation of the conservation of energy principle (the first law of thermodynamics). The lack of energy balance closure at hourly time scales is a fundamental and pervasive problem in micrometeorology and may be caused by inaccurate estimates of the energy storage terms in soils, air and biomass in the layer below the measurement height and above the heat flux plates. However, the residual energy imbalance is significantly reduced at daily and monthly timescales. Increasing the averaging time to daily scales substantially reduces the storage terms because energy locally entering the soil, air column, and vegetation in the morning is released in the afternoon and evening.

A surface physicochemical rationale for calculus formation in the oral cavity

NASA Astrophysics Data System (ADS)

Busscher, Henk J.; White, Don J.; Kamminga-Rasker, Hannetta J.; van der Mei, Henny C.

2004-01-01

Surface free energies of dental hard tissues, including salivary conditioning films on enamel, play a crucial role in mineralization, dissolution and adhesion processes at the tooth surface. These mineralization reactions at oral surfaces control the development and progression of various diseases. In this paper, we compare the surface free energies, as derived from measured contact angles with liquids, of salivary conditioning films on enamel after exposure to dentifrices with and without anti-calculus additives, such as hexametaphosphate, pyrophosphate or zinc citrate trihydrate. Measured contact angles were converted to surface free energies using the concept of Lifshitz-Van der Waals and Lewis acid-base components. Nearly all dentifrices yield film properties with a negative interfacial tension against an aqueous phase, which thermodynamically opposes mineralization. Concurrent with negative interfacial tensions, are positive values of the interfacial free energy of adhesion for octacalcium-phosphate (OCP) to the film surfaces, indicating that adhesion of newly mineralized, calcium-phosphate rich phases is thermodynamically unfavorable. Interestingly, two out of the three dentifrices with anti-calculus additives containing hexametaphosphate and pyrophosphate cause most positive interfacial free energies for OCP adhesion of 5.8 and 2.6 mJ/m 2, respectively. In summary, surface thermodynamical analyses indicate that anti-calculus effects of commercial dentifrice formulations are consistent with more negative interfacial tensions of salivary conditioning films on enamel surfaces and thus with more positive values for the interfacial free energy of adhesion toward newly formed mineral phases. A dentifrice containing hexametaphosphate yielded thermodynamic properties of salivary conditioning films most unfavorable for calculus formation.

Toward 10 meV electron energy-loss spectroscopy resolution for plasmonics.

PubMed

Bellido, Edson P; Rossouw, David; Botton, Gianluigi A

2014-06-01

Energy resolution is one of the most important parameters in electron energy-loss spectroscopy. This is especially true for measurement of surface plasmon resonances, where high-energy resolution is crucial for resolving individual resonance peaks, in particular close to the zero-loss peak. In this work, we improve the energy resolution of electron energy-loss spectra of surface plasmon resonances, acquired with a monochromated beam in a scanning transmission electron microscope, by the use of the Richardson-Lucy deconvolution algorithm. We test the performance of the algorithm in a simulated spectrum and then apply it to experimental energy-loss spectra of a lithographically patterned silver nanorod. By reduction of the point spread function of the spectrum, we are able to identify low-energy surface plasmon peaks in spectra, more localized features, and higher contrast in surface plasmon energy-filtered maps. Thanks to the combination of a monochromated beam and the Richardson-Lucy algorithm, we improve the effective resolution down to 30 meV, and evidence of success up to 10 meV resolution for losses below 1 eV. We also propose, implement, and test two methods to limit the number of iterations in the algorithm. The first method is based on noise measurement and analysis, while in the second we monitor the change of slope in the deconvolved spectrum.

The mark of vegetation change on Earth's surface energy balance: data-driven diagnostics and model validation

NASA Astrophysics Data System (ADS)

Cescatti, A.; Duveiller, G.; Hooker, J.

2017-12-01

Changing vegetation cover not only affects the atmospheric concentration of greenhouse gases but also alters the radiative and non-radiative properties of the surface. The result of competing biophysical processes on Earth's surface energy balance varies spatially and seasonally, and can lead to warming or cooling depending on the specific vegetation change and on the background climate. To date these effects are not accounted for in land-based climate policies because of the complexity of the phenomena, contrasting model predictions and the lack of global data-driven assessments. To overcome the limitations of available observation-based diagnostics and of the on-going model inter-comparison, here we present a new benchmarking dataset derived from satellite remote sensing. This global dataset provides the potential changes induced by multiple vegetation transitions on the single terms of the surface energy balance. We used this dataset for two major goals: 1) Quantify the impact of actual vegetation changes that occurred during the decade 2000-2010, showing the overwhelming role of tropical deforestation in warming the surface by reducing evapotranspiration despite the concurrent brightening of the Earth. 2) Benchmark a series of ESMs against data-driven metrics of the land cover change impacts on the various terms of the surface energy budget and on the surface temperature. We anticipate that the dataset could be also used to evaluate future scenarios of land cover change and to develop the monitoring, reporting and verification guidelines required for the implementation of mitigation plans that account for biophysical land processes.

Topography and surface free energy of DPPC layers deposited on a glass, mica, or PMMA support.

PubMed

Jurak, Malgorzata; Chibowski, Emil

2006-08-15

An investigation of energetic properties of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) layers deposited on glass, mica, and PMMA (poly(methyl methacrylate)) surfaces was carried out by means of contact angles measurements (advancing and receding) for three probe liquids (diiodomethane, water, and formamide). DPPC was deposited on the surfaces from water (on glass and mica) or methanol (on PMMA) solutions. The topography of the tested surfaces was determined with a help of scanning electron microscopy (SEM) and atomic force microscopy (AFM). Using the measured contact angles, the total apparent surface free energy and its components of the studied layers were determined from van Oss et al.'s (Lifshitz-van der Waals and acid-base components, LWAB) and contact angle hysteresis (CAH) approaches. It allowed us to learn about changes in the surface free energy of the layers (hydrophobicity/hydrophilicity) depending on their number and kind of support. It was found that the changes in the energy greatly depended on the surface properties of the substrate as well as the statistical number of monolayers of DPPC. However, principal changes took place for first three monolayers.

Computational design of surfaces, nanostructures and optoelectronic materials

NASA Astrophysics Data System (ADS)

Choudhary, Kamal

Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials. Firstly, polyatomic ion-beams were deposited on polymer surfaces and the resulting chemical modifications of the surface were examined. In particular, S, SC and SH were deposited on amorphous polystyrene (PS), and C2H, CH3, and C3H5 were deposited on amorphous poly (methyl methacrylate) (PMMA) using molecular dynamics simulations with classical reactive empirical many-body (REBO) potentials. The objective of this work was to elucidate the mechanisms by which the polymer surface modification took place. The results of the work could be used in tailoring the incident energy and/or constituents of ion beam for obtaining a particular chemistry inside the polymer surface. Secondly, a new Al-O-N empirical potential was developed within the charge optimized many body (COMB) formalism. This potential was then used to examine the thermodynamic stability of interfaces and mechanical properties of nanostructures composed of aluminum, its oxide and its nitride. The potentials were tested for these materials based on surface energies, defect energies, bulk phase stability, the mechanical properties of the most stable bulk phase, its phonon properties as well as with a genetic algorithm based evolution theory of the materials to ensure that no spurious phases had a lower cohesive energy. Thirdly, lanthanide doped and co-doped Y3Al5O 12 were examined using density functional theory (DFT) with semi-local and local functional. Theoretical results were compared and validated with experimental data and new co-doped materials with high efficiency were predicted. Finally, Transition element doped CH3NH3PbI3 were studied with DFT for validation of the model with experimental data and replacement materials for toxic Pb were predicted.

Nickel-based anodic electrocatalysts for fuel cells and water splitting

NASA Astrophysics Data System (ADS)

Chen, Dayi

Our world is facing an energy crisis, so people are trying to harvest and utilize energy more efficiently. One of the promising ways to harvest energy is via solar water splitting to convert solar energy to chemical energy stored in hydrogen. Another of the options to utilize energy more efficiently is to use fuel cells as power sources instead of combustion engines. Catalysts are needed to reduce the energy barriers of the reactions happening at the electrode surfaces of the water-splitting cells and fuel cells. Nickel-based catalysts happen to be important nonprecious electrocatalysts for both of the anodic reactions in alkaline media. In alcohol fuel cells, nickel-based catalysts catalyze alcohol oxidation. In water splitting cells, they catalyze water oxidation, i.e., oxygen evolution. The two reactions occur in a similar potential range when catalyzed by nickel-based catalysts. Higher output current density, lower oxidation potential, and complete substrate oxidation are preferred for the anode in the applications. In this dissertation, the catalytic properties of nickel-based electrocatalysts in alkaline medium for fuel oxidation and oxygen evolution are explored. By changing the nickel precursor solubility, nickel complex nanoparticles with tunable sizes on electrode surfaces were synthesized. Higher methanol oxidation current density is achieved with smaller nickel complex nanoparticles. DNA aggregates were used as a polymer scaffold to load nickel ion centers and thus can oxidize methanol completely at a potential about 0.1 V lower than simple nickel electrodes, and the methanol oxidation pathway is changed. Nickel-based catalysts also have electrocatalytic activity towards a wide range of substrates. Experiments show that methanol, ethanol, glycerol and glucose can be deeply oxidized and carbon-carbon bonds can be broken during the oxidation. However, when comparing methanol oxidation reaction to oxygen evolution reaction catalyzed by current nickel-based catalysts, methanol oxidation suffers from high overpotential and catalyst poisoning by high concentration of substrates, so current nickel-based catalysts are more suitable to be used as oxygen evolution catalysts. A photoanode design that applies nickel oxides to a semiconductor that is incorporated with surface-plasmonic metal electrodes to do solar water oxidation with visible light is proposed.

Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances

NASA Astrophysics Data System (ADS)

Schaefer, Bastian; Goedecker, Stefan; Goedecker Group Team

Based on Lennard-Jones, Silicon, Sodium-Chloride and Gold clusters, it was found that uphill barrier energies of transition states between directly connected minima tend to increase with increasing structural differences of the two minima. Based on this insight it also turned out that post-processing minima hopping data at a negligible computational cost allows to obtain qualitative topological information on potential energy surfaces that can be stored in so called qualitative connectivity databases. These qualitative connectivity databases are used for generating fingerprint disconnectivity graphs that allow to obtain a first qualitative idea on thermodynamic and kinetic properties of a system of interest. This research was supported by the NCCR MARVEL, funded by the Swiss National Science Foundation. Computer time was provided by the Swiss National Supercomputing Centre (CSCS) under Project ID No. s499.

Surface tension of Nanofluid-type fuels containing suspended nanomaterials

PubMed Central

2012-01-01

The surface tension of ethanol and n-decane based nanofluid fuels containing suspended aluminum (Al), aluminum oxide (Al2O3), and boron (B) nanoparticles as well as dispersible multi-wall carbon nanotubes (MWCNTs) were measured using the pendant drop method by solving the Young-Laplace equation. The effects of nanoparticle concentration, size and the presence of a dispersing agent (surfactant) on surface tension were determined. The results show that surface tension increases both with particle concentration (above a critical concentration) and particle size for all cases. This is because the Van der Waals force between particles at the liquid/gas interface increases surface free energy and thus increases surface tension. At low particle concentrations, however, addition of particles has little influence on surface tension because of the large distance between particles. An exception is when a surfactant was used or when (MWCNTs) was involved. For such cases, the surface tension decreases compared to the pure base fluid. The hypothesis is the polymer groups attached to (MWCNTs) and the surfactant layer between a particle and the surround fluid increases the electrostatic force between particles and thus reduce surface energy and surface tension. PMID:22513039

Modeling of a piezoelectric/piezomagnetic nano energy harvester based on two dimensional theory

NASA Astrophysics Data System (ADS)

Yan, Zhi

2018-01-01

This work presents a two dimensional theory for a piezoelectric/piezomagnetic bilayer nanoplate in coupled extensional and flexural vibrations with both flexoelectric and surface effects. The magneto-electro-elastic (MEE) coupling equations are derived from three-dimensional equations and Kirchhoff plate theory. Based on the developed theory, a piezoelectric/piezomagnetic nano energy harvester is proposed, which can generate electricity under time-harmonic applied magnetic field. The approximate solutions for the mechanical responses and voltage of the energy harvester are obtained using the weighted residual method. Results show that the properties of the proposed energy harvester are size-dependent due to the flexoelectric and surface effects, and such effects are more pronounced when the bilayer thickness is reduced to dozens of nanometers. It is also found that the magnetoelectric coupling coefficient and power density of the energy harvester are sensitive to the load resistance, the thickness fraction of the piezoelectric or the piezomagnetic layer and damping ratios. Moreover, results indicate that the flexoelectric effect could be made use to build a dielectric/piezomagnetic nano energy harvester. This work provides modeling techniques and numerical methods for investigating the size-dependent properties of MEE nanoplate-based energy harvester and could be helpful for designing nano energy harvesters using the principle of flexoelectricity.

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

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.

Low-frequency (< 10 kHz) surface magnetic energy losses measured with polarized secondary electrons (abstract)

NASA Astrophysics Data System (ADS)

Woods, J.; O'Handley, R. C.

1990-05-01

The polarization of low-energy secondary electrons emitted from iron- and cobalt-based amorphous melt-spun ribbons is measured as a function of the applied in-plane magnetic field yielding surface hysteresis loops. The polarization is measured in real time up to a frequency of 10 kHz and hysteresis loops are displayed on an oscilloscope. The bulk losses are measured on the same samples in the same configuration with a secondary winding. The area of the loop (energy loss/cycle) is measured as a function of applied magnetic field switching rate for both the surface polarization and bulk magnetization measurements. The surface loss per cycle increases linearly with the switching rate and the bulk loss per cycle increases much more slowly with switching rate. This is the first discrimination of bulk and surface losses we are aware of.

Designing transition metal surfaces for their adsorption properties and chemical reactivity

NASA Astrophysics Data System (ADS)

Montemore, Matthew M.

Many technological processes, such as catalysis, electrochemistry, corrosion, and some materials synthesis techniques, involve molecules bonding to and/or reacting on surfaces. For many of these applications, transition metals have proven to have excellent chemical reactivity, and this reactivity is strongly tied to the surface's adsorption properties. This thesis focuses on predicting adsorption properties for use in the design of transition metal surfaces for various applications. First, it is shown that adsorption through a particular atom (e.g, C or O) can be treated in a unified way. This allows predictions of all C-bound adsorbates from a single, simple adsorbate, such as CH3. In particular, consideration of the adsorption site can improve the applicability of previous approaches, and gas-phase bond energies correlate with adsorption energies for similarly bound adsorbates. Next, a general framework is presented for understanding and predicting adsorption through any atom. The energy of the adsorbate's highest occupied molecular orbital (HOMO) determines the strength of the repulsion between the adsorbate and the surface. Because adsorbates with similar HOMO energies behave similarly, their adsorption energies correlate. This can improve the efficiency of predictions, but more importantly it constrains catalyst design and suggests strategies for circumventing these constraints. Further, the behavior of adsorbates with dissimilar HOMO energies varies in a systematic way, allowing predictions of adsorption energy differences between any two adsorbates. These differences are also useful in surface design. In both of these cases, the dependence of adsorption energies on surface electronic properties is explored. This dependence is used to justify the unified treatments mentioned above, and is used to gain further insight into adsorption. The properties of the surface's d band and p band control variations in adsorption energy, as does the strength of the adsorbate-surface coupling. A single equation, with only a single adsorbate-dependent fitting parameter as well as a few universal fitting parameters, is developed that can predict the adsorption energy of any radical on any close-packed transition metal surface. The surface electronic properties that are input into this equation can be estimated based on the alloy structure of the surface, improving prospects for high-throughput screening and rational catalyst design. The methods discussed in this thesis are used to design a novel catalyst for ethylene epoxidation, which is experimentally synthesized and tested. Initial tests indicate that this catalyst may have improved selectivity over pure Ag.

A Whole Word and Number Reading Machine Based on Two Dimensional Low Frequency Fourier Transforms

DTIC Science & Technology

1990-12-01

they are energy normalized. The normalization process accounts for brightness variations and is equivalent to graphing each 2DFT onto the surface of an n...determined empirically (trial and error). Each set is energy normalized based on the number of coefficients within the set. Therefore, the actual...using the 6 font group case with the top 1000 words, where the energy has been renormalized based on the particular number of coefficients being used

Fabrication and condensation characteristics of metallic superhydrophobic surface with hierarchical micro-nano structures

NASA Astrophysics Data System (ADS)

Chu, Fuqiang; Wu, Xiaomin

2016-05-01

Metallic superhydrophobic surfaces have various applications in aerospace, refrigeration and other engineering fields due to their excellent water repellent characteristics. This study considers a simple but widely applicable fabrication method using a two simultaneous chemical reactions method to prepare the acid-salt mixed solutions to process the metal surfaces with surface deposition and surface etching to construct hierarchical micro-nano structures on the surface and then modify the surface with low surface-energy materials. Al-based and Cu-based superhydrophobic surfaces were fabricated using this method. The Al-based superhydrophobic surface had a water contact angle of 164° with hierarchical micro-nano structures similar to the lotus leaves. The Cu-based surface had a water contact angle of 157° with moss-like hierarchical micro-nano structures. Droplet condensation experiments were also performed on these two superhydrophobic surfaces to investigate their condensation characteristics. The results show that the Al-based superhydrophobic surface has lower droplet density, higher droplet jumping probability, slower droplet growth rate and lower surface coverage due to the more structured hierarchical structures.

Graphene and graphene-based materials for energy storage applications.

PubMed

Zhu, Jixin; Yang, Dan; Yin, Zongyou; Yan, Qingyu; Zhang, Hua

2014-09-10

With the increased demand in energy resources, great efforts have been devoted to developing advanced energy storage and conversion systems. Graphene and graphene-based materials have attracted great attention owing to their unique properties of high mechanical flexibility, large surface area, chemical stability, superior electric and thermal conductivities that render them great choices as alternative electrode materials for electrochemical energy storage systems. This Review summarizes the recent progress in graphene and graphene-based materials for four energy storage systems, i.e., lithium-ion batteries, supercapacitors, lithium-sulfur batteries and lithium-air batteries. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Absolute binding free energies between T4 lysozyme and 141 small molecules: calculations based on multiple rigid receptor configurations

PubMed Central

Xie, Bing; Nguyen, Trung Hai; Minh, David D. L.

2017-01-01

We demonstrate the feasibility of estimating protein-ligand binding free energies using multiple rigid receptor configurations. Based on T4 lysozyme snapshots extracted from six alchemical binding free energy calculations with a flexible receptor, binding free energies were estimated for a total of 141 ligands. For 24 ligands, the calculations reproduced flexible-receptor estimates with a correlation coefficient of 0.90 and a root mean square error of 1.59 kcal/mol. The accuracy of calculations based on Poisson-Boltzmann/Surface Area implicit solvent was comparable to previously reported free energy calculations. PMID:28430432

A GLOBAL ASSESSMENT OF SOLAR ENERGY RESOURCES: NASA's Prediction of Worldwide Energy Resources (POWER) Project

NASA Astrophysics Data System (ADS)

Zhang, T.; Stackhouse, P. W., Jr.; Chandler, W.; Hoell, J. M.; Westberg, D.; Whitlock, C. H.

2010-12-01

NASA's POWER project, or the Prediction of the Worldwide Energy Resources project, synthesizes and analyzes data on a global scale. The products of the project find valuable applications in the solar and wind energy sectors of the renewable energy industries. The primary source data for the POWER project are NASA's World Climate Research Project (WCRP)/Global Energy and Water cycle Experiment (GEWEX) Surface Radiation Budget (SRB) project (Release 3.0) and the Global Modeling and Assimilation Office (GMAO) Goddard Earth Observing System (GEOS) assimilation model (V 4.0.3). Users of the POWER products access the data through NASA's Surface meteorology and Solar Energy (SSE, Version 6.0) website (http://power.larc.nasa.gov). Over 200 parameters are available to the users. The spatial resolution is 1 degree by 1 degree now and will be finer later. The data covers from July 1983 to December 2007, a time-span of 24.5 years, and are provided as 3-hourly, daily and monthly means. As of now, there have been over 18 million web hits and over 4 million data file downloads. The POWER products have been systematically validated against ground-based measurements, and in particular, data from the Baseline Surface Radiation Network (BSRN) archive, and also against the National Solar Radiation Data Base (NSRDB). Parameters such as minimum, maximum, daily mean temperature and dew points, relative humidity and surface pressure are validated against the National Climate Data Center (NCDC) data. SSE feeds data directly into Decision Support Systems including RETScreen International clean energy project analysis software that is written in 36 languages and has greater than 260,000 users worldwide.

Detection of 2,4-dinitrotoluene by graphene oxide: first principles study

NASA Astrophysics Data System (ADS)

Abdollahi, Hassan; Kari, Akbar; Samaeifar, Fatemeh

2018-05-01

The surface of graphene oxide (GO) with different oxidation level is widely used in gas sensing applications. Otherwise, detection of 2,4-dinitrotoluene (DNT) have been extensively attend as a high explosive and environmental sources by various methods. Atomic level modelling are widely employed to explain the sensing mechanism at a microscopic level. The present work is an attempt to apply density functional theory (DFT) to investigate the structural and electronic properties of GO and adsorption of oxygen atom and hydroxyl on graphene surface. The focus is on the adsorption mechanisms of DNT molecule on the GO monolayer surface to detect DNT molecule. The calculated adsorption energy of DNT molecule on the GO surface indicates physisorption mechanism with ‑0.7 eV adsorption energy. Moreover, basis-set superposition errors correction based on off site orbitals consideration leads to ‑0.4 eV adsorption energy which it is more in the physisorption regime. Consequently, the results could shed more light to design and fabrication an efficient DNT sensor based on GO layers.

An adaptive interpolation scheme for molecular potential energy surfaces

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Larsson, Elisabeth; Heryudono, Alfa

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within amore » given accuracy compared to the non-adaptive version.« less

Photomechanical vibration of thin crystals of polar semiconductors

NASA Technical Reports Server (NTRS)

Lagowski, J.; Gatos, H. C.

1974-01-01

It was found that thin crystals of polar (non-centrosymmetric) semiconductors constitute a new type of photosensitive system in which incident illumination is converted into mechanical energy: thus, illumination-induced elastic deformation (bending) was observed on thin (00.1) CdS and (111) GaAs crystals; furthermore, by employing chopped light the crystals were excited to their resonant vibration (photomechanical vibration); the dependence of the amplitude of this vibration on the energy of the incident radiation was found to be similar to the dependence of the surface photovoltage on the energy of the incident radiation (surface photovoltage spectrum). The present findings are consistent with a model based on light-induced modulation of the piezoelectric surface stresses.

Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs.

PubMed

Qiu, Ling; Xiao, Heming

2009-05-15

To investigate the effect of polymer binders on the monoexplosive, molecular dynamics simulations were performed to study the binding energies, mechanical properties, and detonation performances of the bicyclo-HMX-based polymer-bonded explosives (PBXs). The results show that the binding energies on different crystalline surfaces of bicyclo-HMX decrease in the order of (010)>(100)>(001). On each crystalline surface, binding properties of different polymers with the same chain segment are different from each other, while those of the polymers in the same content decrease in the sequence of PVDF>F(2311)>F(2314) approximately PCTFE. The mechanical properties of a dozen of model systems (elastic coefficients, various moduli, Cauchy pressure, and Poisson's ratio) have been obtained. It is found that mechanical properties are effectively improved by adding small amounts of fluorine polymers, and the overall effect of fluorine polymers on three crystalline surfaces of bicyclo-HMX changes in the order of (010)>(001) approximately (100). In comparison with the base explosive, detonation performances of the PBXs decrease slightly, but they are still superior to TNT. These suggestions may be useful for the formulation design of bicyclo-HMX-based PBXs.

Coupling Solar Energy into Reactions: Materials Design for Surface Plasmon-Mediated Catalysis.

PubMed

Long, Ran; Li, Yu; Song, Li; Xiong, Yujie

2015-08-26

Enabled by surface plasmons, noble metal nanostructures can interact with and harvest incident light. As such, they may serve as unique media to generate heat, supply energetic electrons, and provide strong local electromagnetic fields for chemical reactions through different mechanisms. This solar-to-chemical pathway provides a new approach to solar energy utilization, alternative to conventional semiconductor-based photocatalysis. To provide readers with a clear picture of this newly recognized process, this review presents coupling solar energy into chemical reactions through plasmonic nanostructures. It starts with a brief introduction of surface plasmons in metallic nanostructures, followed by a demonstration of tuning plasmonic features by tailoring their physical parameters. Owing to their tunable plasmonic properties, metallic materials offer a platform to trigger and drive chemical reactions at the nanoscale, as systematically overviewed in this article. The design rules for plasmonic materials for catalytic applications are further outlined based on existing examples. At the end of this article, the challenges and opportunities for further development of plasmonic-mediated catalysis toward energy and environmental applications are discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Boosting the Energy Density of Carbon-Based Aqueous Supercapacitors by Optimizing the Surface Charge.

PubMed

Yu, Minghao; Lin, Dun; Feng, Haobin; Zeng, Yinxiang; Tong, Yexiang; Lu, Xihong

2017-05-08

The voltage of carbon-based aqueous supercapacitors is limited by the water splitting reaction occurring in one electrode, generally resulting in the promising but unused potential range of the other electrode. Exploiting this unused potential range provides the possibility for further boosting their energy density. An efficient surface charge control strategy was developed to remarkably enhance the energy density of multiscale porous carbon (MSPC) based aqueous symmetric supercapacitors (SSCs) by controllably tuning the operating potential range of MSPC electrodes. The operating voltage of the SSCs with neutral electrolyte was significantly expanded from 1.4 V to 1.8 V after simple adjustment, enabling the energy density of the optimized SSCs reached twice as much as the original. Such a facile strategy was also demonstrated for the aqueous SSCs with acidic and alkaline electrolytes, and is believed to bring insight in the design of aqueous supercapacitors. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study

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

Wang, Gaoxue; Pandey, Ravindra; Moody, Nathan A.

Photocathodes are a key component in the production of electron beams in systems such as X-ray free-electron lasers and X-ray energy-recovery linacs. Alkali-based materials display high quantum efficiency (QE), however, their QE undergoes degradation faster than metal photocathodes even in the high vacuum conditions where they operate. The high reactivity of alkali-based surfaces points to surface reactions with residual gases as one of the most important factors for the degradation of QE. In order to advance the understanding on the degradation of the QE, we investigated the surface reactivity of common residual gas molecules (e.g., O 2, CO 2, CO,more » H 2O, N 2, and H 2) on one of the best-known alkali-based photocathode materials, cesium antimonide (Cs 3Sb), using first-principles calculations based on density functional theory. Furthermore, the reaction sites, adsorption energy, and effect in the local electronic structure upon reaction of these molecules on (001), (110), and (111) surfaces of Cs 3Sb were computed and analyzed. The adsorption energy of these molecules on Cs3Sb follows the trend of O 2 (-4.5 eV) > CO 2 (-1.9 eV) > H 2O (-1.0 eV) > CO (-0.8 eV) > N 2 (-0.3 eV) ≈ H 2 (-0.2 eV), which agrees with experimental data on the effect of these gases on the degradation of QE. The interaction strength is determined by the charge transfer from the surfaces to the molecules. The adsorption and dissociation of O containing molecules modify the surface chemistry such as the composition, structure, charge distribution, surface dipole, and work function of Cs 3Sb, resulting in the degradation of QE with exposure to O 2, CO 2, H 2O, and CO.« less

Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study

DOE PAGES

Wang, Gaoxue; Pandey, Ravindra; Moody, Nathan A.; ...

2017-03-31

Photocathodes are a key component in the production of electron beams in systems such as X-ray free-electron lasers and X-ray energy-recovery linacs. Alkali-based materials display high quantum efficiency (QE), however, their QE undergoes degradation faster than metal photocathodes even in the high vacuum conditions where they operate. The high reactivity of alkali-based surfaces points to surface reactions with residual gases as one of the most important factors for the degradation of QE. In order to advance the understanding on the degradation of the QE, we investigated the surface reactivity of common residual gas molecules (e.g., O 2, CO 2, CO,more » H 2O, N 2, and H 2) on one of the best-known alkali-based photocathode materials, cesium antimonide (Cs 3Sb), using first-principles calculations based on density functional theory. Furthermore, the reaction sites, adsorption energy, and effect in the local electronic structure upon reaction of these molecules on (001), (110), and (111) surfaces of Cs 3Sb were computed and analyzed. The adsorption energy of these molecules on Cs3Sb follows the trend of O 2 (-4.5 eV) > CO 2 (-1.9 eV) > H 2O (-1.0 eV) > CO (-0.8 eV) > N 2 (-0.3 eV) ≈ H 2 (-0.2 eV), which agrees with experimental data on the effect of these gases on the degradation of QE. The interaction strength is determined by the charge transfer from the surfaces to the molecules. The adsorption and dissociation of O containing molecules modify the surface chemistry such as the composition, structure, charge distribution, surface dipole, and work function of Cs 3Sb, resulting in the degradation of QE with exposure to O 2, CO 2, H 2O, and CO.« less

Vortex energy landscape from real space imaging analysis of YBa2Cu3O7 with different defect structures

NASA Astrophysics Data System (ADS)

Luccas, R. F.; Granados, X.; Obradors, X.; Puig, T.

2014-10-01

A methodology based on real space vortex image analysis is presented able to estimate semi-quantitatively the relevant energy densities of an arbitrary array of vortices, map the interaction energy distributions and evaluate the pinning energy associated to particular defects. The combined study using nanostructuration tools, a vortex visualization technique and the energy method is seen as an opportunity to estimate vortex pinning potentials strengths. Particularly, spatial distributions of vortex energy densities induced by surface nanoindented scratches are evaluated and compared to those of twin boundaries. This comparative study underlines the remarkable role of surface nanoscratches in pinning vortices and its potentiality in the design of novel devices for pinning and guiding vortex motion.

Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite.

PubMed

Mignon, Pierre; Sodupe, Mariona

2012-01-14

In the present study, DFT periodic plane wave calculations, at the PBE-D level of theory, were carried out to investigate the interaction of DNA nucleobases with acidic montmorillonite. The surface model was considered in its octahedral (Osub) and tetrahedral (Tsub) substituted forms, known to have different acidic properties. The adsorption of adenine, guanine and cytosine was considered in both orthogonal and coplanar orientations with the surface, interacting with the proton via a given heteroatom. In almost all considered cases, adsorption involved the spontaneous proton transfer to the nucleobase, with a more pronounced character in the Osub structures. The binding energy is about 10 kcal mol(-1) larger for Osub than for Tsub complexes mainly due to the larger acidity in Osub surfaces and due to the better stabilization by H-bond contacts between the negatively charged surface and the protonated base. The binding energy of coplanar orientations of the base is observed to be as large as the orthogonal ones due to a balance between electrostatic and dispersion contributions. Finally the binding of guanine and adenine on the acidic surface amounts to 50 kcal mol(-1) while that of cytosine rises to 44 kcal mol(-1).

Utility of remote sensing-based surface energy balance models to track water stress in rain-fed switchgrass under dry and wet conditions

NASA Astrophysics Data System (ADS)

Bhattarai, Nishan; Wagle, Pradeep; Gowda, Prasanna H.; Kakani, Vijaya G.

2017-11-01

The ability of remote sensing-based surface energy balance (SEB) models to track water stress in rain-fed switchgrass (Panicum virgatum L.) has not been explored yet. In this paper, the theoretical framework of crop water stress index (CWSI; 0 = extremely wet or no water stress condition and 1 = extremely dry or no transpiration) was utilized to estimate CWSI in rain-fed switchgrass using Landsat-derived evapotranspiration (ET) from five remote sensing based single-source SEB models, namely Surface Energy Balance Algorithm for Land (SEBAL), Mapping ET with Internalized Calibration (METRIC), Surface Energy Balance System (SEBS), Simplified Surface Energy Balance Index (S-SEBI), and Operational Simplified Surface Energy Balance (SSEBop). CWSI estimates from the five SEB models and a simple regression model that used normalized difference vegetation index (NDVI), near-surface temperature difference, and measured soil moisture (SM) as covariates were compared with those derived from eddy covariance measured ET (CWSIEC) for the 32 Landsat image acquisition dates during the 2011 (dry) and 2013 (wet) growing seasons. Results indicate that most SEB models can predict CWSI reasonably well. For example, the root mean square error (RMSE) ranged from 0.14 (SEBAL) to 0.29 (SSEBop) and the coefficient of determination (R2) ranged from 0.25 (SSEBop) to 0.72 (SEBAL), justifying the added complexity in CWSI modeling as compared to results from the simple regression model (R2 = 0.55, RMSE = 0.16). All SEB models underestimated CWSI in the dry year but the estimates from SEBAL and S-SEBI were within 7% of the mean CWSIEC and explained over 60% of variations in CWSIEC. In the wet year, S-SEBI mostly overestimated CWSI (around 28%), while estimates from METRIC, SEBAL, SEBS, and SSEBop were within 8% of the mean CWSIEC. Overall, SEBAL was the most robust model under all conditions followed by METRIC, whose performance was slightly worse and better than SEBAL in dry and wet years, respectively. Underestimation of CWSI under extremely dry soil conditions and the substantial role of SM in the regression model suggest that integration of SM in SEB models could improve their performances under dry conditions. These insights will provide useful guidance on the broader applicability of SEB models for mapping water stresses in switchgrass under varying geographical and meteorological conditions.

DNA base dimers are stabilized by hydrogen-bonding interactions including non-Watson-Crick pairing near graphite surfaces.

PubMed

Shankar, Akshaya; Jagota, Anand; Mittal, Jeetain

2012-10-11

Single- and double-stranded DNA are increasingly being paired with surfaces and nanoparticles for numerous applications, such as sensing, imaging, and drug delivery. Unlike the majority of DNA structures in bulk that are stabilized by canonical Watson-Crick pairing between Ade-Thy and Gua-Cyt, those adsorbed on surfaces are often stabilized by noncanonical base pairing, quartet formation, and base-surface stacking. Not much is known about these kinds of interactions. To build an understanding of the role of non-Watson-Crick pairing on DNA behavior near surfaces, one requires basic information on DNA base pair stacking and hydrogen-bonding interactions. All-atom molecular simulations of DNA bases in two cases--in bulk water and strongly adsorbed on a graphite surface--are conducted to study the relative strengths of stacking and hydrogen bond interactions for each of the 10 possible combinations of base pairs. The key information obtained from these simulations is the free energy as a function of distance between two bases in a pair. We find that stacking interactions exert the dominant influence on the stability of DNA base pairs in bulk water as expected. The strength of stability for these stacking interactions is found to decrease in the order Gua-Gua > Ade-Gua > Ade-Ade > Gua-Thy > Gua-Cyt > Ade-Thy > Ade-Cyt > Thy-Thy > Cyt-Thy > Cyt-Cyt. On the other hand, mutual interactions of surface-adsorbed base pairs are stabilized mostly by hydrogen-bonding interactions in the order Gua-Cyt > Ade-Gua > Ade-Thy > Ade-Ade > Cyt-Thy > Gua-Gua > Cyt-Cyt > Ade-Cyt > Thy-Thy > Gua-Thy. Interestingly, several non-Watson-Crick base pairings, which are commonly ignored, have similar stabilization free energies due to interbase hydrogen bonding as Watson-Crick pairs. This clearly highlights the importance of non-Watson-Crick base pairing in the development of secondary structures of oligonucleotides near surfaces.

Classification of extraterrestrial civilizations

NASA Astrophysics Data System (ADS)

Tang, Tong B.; Chang, Grace

1991-06-01

A scheme of classification of extraterrestrial intelligence (ETI) communities based on the scope of energy accessible to the civilization in question is proposed as an alternative to the Kardeshev (1964) scheme that includes three types of civilization, as determined by their levels of energy expenditure. The proposed scheme includes six classes: (1) a civilization that runs essentially on energy exerted by individual beings or by domesticated lower life forms, (2) harnessing of natural sources on planetary surface with artificial constructions, like water wheels and wind sails, (3) energy from fossils and fissionable isotopes, mined beneath the planet surface, (4) exploitation of nuclear fusion on a large scale, whether on the planet, in space, or from primary solar energy, (5) extensive use of antimatter for energy storage, and (6) energy from spacetime, perhaps via the action of naked singularities.

Impact of surface energy on the shock properties of granular explosives.

PubMed

Bidault, X; Pineau, N

2018-01-21

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

Impact of surface energy on the shock properties of granular explosives

NASA Astrophysics Data System (ADS)

Bidault, X.; Pineau, N.

2018-01-01

This paper presents the first part of a two-fold molecular dynamics study of the impact of the granularity on the shock properties of high explosives. Recent experimental studies show that the granularity can have a substantial impact on the properties of detonation products {i.e., variations in the size distributions of detonation nanodiamonds [V. Pichot et al., Sci. Rep. 3, 2159 (2013)]}. These variations can have two origins: the surface energy, which is a priori enhanced from micro- to nano-scale, and the porosity induced by the granular structure. In this first report, we study the impact of the surface-energy contribution on the inert shock compression of TATB, TNT, α-RDX, and β-HMX nano-grains (triaminotrinitrobenzene, trinitrotoluene, hexogen and octogen, respectively). We compute the radius-dependent surface energy and combine it with an ab initio-based equation of state in order to obtain the resulting shock properties through the Rankine-Hugoniot relations. We find that the enhancement of the surface energy results in a moderate overheating under shock compression. This contribution is minor with respect to porosity, when compared to a simple macroscopic model. This result motivates further atomistic studies on the impact of nanoporosity networks on the shock properties.

Magnetoresistance of a nanostep junction based on topological insulators

NASA Astrophysics Data System (ADS)

Hu, Wei; Hong, Jin-Bin; Zhai, Feng

2018-06-01

We investigate ballistic transport of helical electrons in a three-dimensional topological insulator traversing a nanostep junction. We find that a magnetic field perpendicular to its side surface shrinks the phase space for transmission, leading to magnetoresistance for the Fermi energy close to the Dirac point of the top surface. We also find transmission resonances and suppression of the Fano factor due to Landau-level-related quasibound states. The transmission blockade in the off-resonance case can result in a huge magnetoresistance for Fermi energy higher than the Dirac point of the side surface.

Comparative evaluation of surface porosities in conventional heat polymerized acrylic resin cured by water bath and microwave energy with microwavable acrylic resin cured by microwave energy

PubMed Central

Singh, Sunint; Palaskar, Jayant N.; Mittal, Sanjeev

2013-01-01

Background: Conventional heat cure poly methyl methacrylate (PMMA) is the most commonly used denture base resin despite having some short comings. Lengthy polymerization time being one of them and in order to overcome this fact microwave curing method was recommended. Unavailability of specially designed microwavable acrylic resin made it unpopular. Therefore, in this study, conventional heat cure PMMA was polymerized by microwave energy. Aim and Objectives: This study was designed to evaluate the surface porosities in PMMA cured by conventional water bath and microwave energy and compare it with microwavable acrylic resin cured by microwave energy. Materials and Methods: Wax samples were obtained by pouring molten wax into a metal mold of 25 mm × 12 mm × 3 mm dimensions. These samples were divided into three groups namely C, CM, and M. Group C denotes conventional heat cure PMMA cured by water bath method, CM denotes conventional heat cure PMMA cured by microwave energy, M denotes specially designed microwavable acrylic denture base resin cured by microwave energy. After polymerization, each sample was scanned in three pre-marked areas for surface porosities using the optical microscope. As per the literature available, this instrument is being used for the first time to measure the porosity in acrylic resin. It is a reliable method of measuring area of surface pores. Portion of the sample being scanned is displayed on the computer and with the help of software area of each pore was measured and data were analyzed. Results: Conventional heat cure PMMA samples cured by microwave energy showed maximum porosities than the samples cured by conventional water bath method and microwavable acrylic resin cured by microwave energy. Higher percentage of porosities was statistically significant, but well within the range to be clinically acceptable. Conclusion: Within the limitations of this in-vitro study, conventional heat cure PMMA can be cured by microwave energy without compromising on its property such as surface porosity. PMID:24015000

Shape optimization of self-avoiding curves

NASA Astrophysics Data System (ADS)

Walker, Shawn W.

2016-04-01

This paper presents a softened notion of proximity (or self-avoidance) for curves. We then derive a sensitivity result, based on shape differential calculus, for the proximity. This is combined with a gradient-based optimization approach to compute three-dimensional, parameterized curves that minimize the sum of an elastic (bending) energy and a proximity energy that maintains self-avoidance by a penalization technique. Minimizers are computed by a sequential-quadratic-programming (SQP) method where the bending energy and proximity energy are approximated by a finite element method. We then apply this method to two problems. First, we simulate adsorbed polymer strands that are constrained to be bound to a surface and be (locally) inextensible. This is a basic model of semi-flexible polymers adsorbed onto a surface (a current topic in material science). Several examples of minimizing curve shapes on a variety of surfaces are shown. An advantage of the method is that it can be much faster than using molecular dynamics for simulating polymer strands on surfaces. Second, we apply our proximity penalization to the computation of ideal knots. We present a heuristic scheme, utilizing the SQP method above, for minimizing rope-length and apply it in the case of the trefoil knot. Applications of this method could be for generating good initial guesses to a more accurate (but expensive) knot-tightening algorithm.

COHESION OF AMORPHOUS SILICA SPHERES: TOWARD A BETTER UNDERSTANDING OF THE COAGULATION GROWTH OF SILICATE DUST AGGREGATES

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

Kimura, Hiroshi; Wada, Koji; Senshu, Hiroki

2015-10-10

Adhesion forces between submicrometer-sized silicate grains play a crucial role in the formation of silicate dust agglomerates, rocky planetesimals, and terrestrial planets. The surface energy of silicate dust particles is the key to their adhesion and rolling forces in a theoretical model based on contact mechanics. Here we revisit the cohesion of amorphous silica spheres by compiling available data on the surface energy for hydrophilic amorphous silica in various circumstances. It turned out that the surface energy for hydrophilic amorphous silica in a vacuum is a factor of 10 higher than previously assumed. Therefore, the previous theoretical models underestimated themore » critical velocity for the sticking of amorphous silica spheres, as well as the rolling friction forces between them. With the most plausible value of the surface energy for amorphous silica spheres, theoretical models based on the contact mechanics are in harmony with laboratory experiments. Consequently, we conclude that silicate grains with a radius of 0.1 μm could grow to planetesimals via coagulation in a protoplanetary disk. We argue that the coagulation growth of silicate grains in a molecular cloud is advanced either by organic mantles rather than icy mantles or, if there are no mantles, by nanometer-sized grain radius.« less

Near-Surface Meteorology During the Arctic Summer Cloud Ocean Study (ASCOS): Evaluation of Reanalyses and Global Climate Models.

NASA Technical Reports Server (NTRS)

De Boer, G.; Shupe, M.D.; Caldwell, P.M.; Bauer, Susanne E.; Persson, O.; Boyle, J.S.; Kelley, M.; Klein, S.A.; Tjernstrom, M.

2014-01-01

Atmospheric measurements from the Arctic Summer Cloud Ocean Study (ASCOS) are used to evaluate the performance of three atmospheric reanalyses (European Centre for Medium Range Weather Forecasting (ECMWF)- Interim reanalysis, National Center for Environmental Prediction (NCEP)-National Center for Atmospheric Research (NCAR) reanalysis, and NCEP-DOE (Department of Energy) reanalysis) and two global climate models (CAM5 (Community Atmosphere Model 5) and NASA GISS (Goddard Institute for Space Studies) ModelE2) in simulation of the high Arctic environment. Quantities analyzed include near surface meteorological variables such as temperature, pressure, humidity and winds, surface-based estimates of cloud and precipitation properties, the surface energy budget, and lower atmospheric temperature structure. In general, the models perform well in simulating large-scale dynamical quantities such as pressure and winds. Near-surface temperature and lower atmospheric stability, along with surface energy budget terms, are not as well represented due largely to errors in simulation of cloud occurrence, phase and altitude. Additionally, a development version of CAM5, which features improved handling of cloud macro physics, has demonstrated to improve simulation of cloud properties and liquid water amount. The ASCOS period additionally provides an excellent example of the benefits gained by evaluating individual budget terms, rather than simply evaluating the net end product, with large compensating errors between individual surface energy budget terms that result in the best net energy budget.

Surface structures of L10-MnGa (001) by scanning tunneling microscopy and first-principles theory

NASA Astrophysics Data System (ADS)

Corbett, J. P.; Guerrero-Sanchez, J.; Richard, A. L.; Ingram, D. C.; Takeuchi, N.; Smith, A. R.

2017-11-01

We report on the surface reconstructions of L10-ordered MnGa (001) thin films grown by molecular beam epitaxy on a 50 nm Mn3N2 (001) layer freshly grown on a magnesium oxide (001) substrate. Scanning tunneling microscopy, Auger electron spectroscopy, and reflection high energy electron diffraction are combined with first-principles density functional theory calculations to determine the reconstructions of the L10-ordered MnGa (001) surface. We find two lowest energy reconstructions of the MnGa (001) face: a 1 × 1 Ga-terminated structure and a 1 × 2 structure with a Mn replacing a Ga in the 1 × 1 Ga-terminated surface. The 1 × 2 reconstruction forms a row structure along [100]. The manganese:gallium stoichiometry within the surface based on theoretical modeling is in good agreement with experiment. Magnetic moment calculations for the two lowest energy structures reveal important surface and bulk effects leading to oscillatory total magnetization for ultra-thin MnGa (001) films.

Numerical modeling of surface wave development under the action of wind

NASA Astrophysics Data System (ADS)

Chalikov, Dmitry

2018-06-01

The numerical modeling of two-dimensional surface wave development under the action of wind is performed. The model is based on three-dimensional equations of potential motion with a free surface written in a surface-following nonorthogonal curvilinear coordinate system in which depth is counted from a moving surface. A three-dimensional Poisson equation for the velocity potential is solved iteratively. A Fourier transform method, a second-order accuracy approximation of vertical derivatives on a stretched vertical grid and fourth-order Runge-Kutta time stepping are used. Both the input energy to waves and dissipation of wave energy are calculated on the basis of earlier developed and validated algorithms. A one-processor version of the model for PC allows us to simulate an evolution of the wave field with thousands of degrees of freedom over thousands of wave periods. A long-time evolution of a two-dimensional wave structure is illustrated by the spectra of wave surface and the input and output of energy.

Strain-induced structure transformations on Si(111) and Ge(111) surfaces: a combined density-functional and scanning tunneling microscopy study.

PubMed

Zhachuk, R; Teys, S; Coutinho, J

2013-06-14

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3 × 3, 5 × 5, 7 × 7 dimer-adatom-stacking fault reconstructions and c(2 × 8), 2 × 2, and √3×√3 adatoms based surfaces. The calculations are compared with scanning tunneling microscopy data obtained on stepped Si(111) surfaces and on Ge islands grown on a Si(111) substrate. It is shown that the surface structure transformations observed in these strained systems are accounted for by a phase diagram that relates the equilibrium surface structure to the applied strain. The calculated formation energy of the unstrained Si(111)-9 × 9 dimer-adatom-stacking fault surface is reported for the first time and it is higher than corresponding energies of Si(111)-5 × 5 and Si(111)-7 × 7 dimer-adatom-stacking fault surfaces as expected. We predict that the Si(111) surface should adopt a c(2 × 8) reconstruction when tensile strain is above 0.03.

Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

PubMed

Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan

2017-11-14

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies.

PubMed

Forouzesh, Negin; Izadi, Saeed; Onufriev, Alexey V

2017-10-23

Fast and accurate calculation of solvation free energies is central to many applications, such as rational drug design. In this study, we present a grid-based molecular surface implementation of "R6" flavor of the generalized Born (GB) implicit solvent model, named GBNSR6. The speed, accuracy relative to numerical Poisson-Boltzmann treatment, and sensitivity to grid surface parameters are tested on a set of 15 small protein-ligand complexes and a set of biomolecules in the range of 268 to 25099 atoms. Our results demonstrate that the proposed model provides a relatively successful compromise between the speed and accuracy of computing polar components of the solvation free energies (ΔG pol ) and binding free energies (ΔΔG pol ). The model tolerates a relatively coarse grid size h = 0.5 Å, where the grid artifact error in computing ΔΔG pol remains in the range of k B T ∼ 0.6 kcal/mol. The estimated ΔΔG pol s are well correlated (r 2 = 0.97) with the numerical Poisson-Boltzmann reference, while showing virtually no systematic bias and RMSE = 1.43 kcal/mol. The grid-based GBNSR6 model is available in Amber (AmberTools) package of molecular simulation programs.

Evaluate the Relative Importance of Subsurface Lateral Energy Exchange to Ground Heat Flux and Energy Balance over the Heterogeneous Surface of a Sub-tropical Wetland

NASA Astrophysics Data System (ADS)

CUI, W.; Chui, T. F. M.

2016-12-01

Subsurface lateral water and energy exchanges are often ignored in methods involving a surface energy balance under the homogeneity assumption, which may affect the estimation of evapotranspiration over a heterogeneous surface. Wetlands, however, are heterogeneous with vegetated areas and open water, making it difficult to accurately measure and estimate evapotranspiration. This study estimated the subsurface lateral energy exchange between the reed bed and shallow open water of a wetland within Mai Po Nature Reserve in Hong Kong, and further discussed its relative importance to the ground heat flux and energy balance over the wetland surface. An array of water level and temperature sensors were installed in the reed bed and the adjacent water, together with an eddy covariance system. The results suggested that the lateral energy exchange was over 30% of ground heat flux for half of the monitoring period, and should therefore be accounted for during the measurement of ground heat flux. However, the lateral energy exchange could not explain the energy balance disclosure at the site, as the variation was in phase with the residual of energy budget during the summer but was out of phase during the winter. Furthermore, this study developed a convolution model to estimate the lateral energy exchange based on air temperature which is readily available at many sites worldwide. This study overall enhanced our understanding of the subsurface lateral energy exchange, and possibly our estimation of evapotranspiration in heterogeneous environment.

Synergy and Self-organization in Tribosystem’s evolution. Energy Model of Friction

NASA Astrophysics Data System (ADS)

Fedorov, S. V.; Assenova, E.

2018-01-01

Different approaches are known to treat self-organization in tribosystems, related to the structural adaptation in the formation of dissipative surface structures and of frictional or tribo-films, using of synergistic modifying of layers and coatings, e.g. of the selective material transfer during friction, etc. Regarding tribological processes in contact systems, self-organization is observed as spontaneous creation of higher ordered structures during the contact interaction. The proposed paper considers friction as process of transformation and dissipation of energy and process of elasto-plastic deformation localized in thin surface layers of the interacting bodies. Еnergetic interpretation of friction is proposed. Based on the energy balance equations of friction, the evolution of tribosystems is followed in its adaptive-dissipative character. It reflects the variable friction surfaces compatibility and the nonlinear dynamics of friction evolution. Structural-energy relationships in the contacting surfaces evolution are obtained. Maximum of tribosystem’s efficiency during the evolution is the stage of self-organzation of the friction surface layers, which is a state of abnormal low friction and wear.

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

Electrostatic origin of the unidirectionality of walking myosin V motors.

PubMed

Mukherjee, Shayantani; Warshel, Arieh

2013-10-22

Understanding the basis for the action of myosin motors and related molecular machines requires a quantitative energy-based description of the overall functional cycle. Previous theoretical attempts to do so have provided interesting insights on parts of the cycle but could not generate a structure-based free energy landscape for the complete cycle of myosin. In particular, a nonphenomenological structure/energy-based understanding of the unidirectional motion is still missing. Here we use a coarse-grained model of myosin V and generate a structure-based free energy surface of the largest conformational change, namely the transition from the post- to prepowerstroke movement. We also couple the observed energetics of ligand binding/hydrolysis and product release to that of the conformational surface and reproduce the energetics of the complete mechanochemical cycle. It is found that the release in electrostatic free energy upon changing the conformation of the lever arm and the convertor domain from its post- to prepowerstroke state provides the necessary energy to bias the system towards the unidirectional movement of myosin V on the actin filament. The free energy change of 11 kcal is also in the range of ∼2-3 pN, which is consistent with the experimentally observed stalling force required to stop the motor completely on its track. The conformational-chemical coupling generating a successful powerstroke cycle is believed to be conserved among most members of the myosin family, thus highlighting the importance of the previously unknown role of electrostatics free energy in guiding the functional cycle in other actin-based myosin motors.

Rotational Energy Transfer of N2 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

A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

Parallel-processing with surface plasmons, a new strategy for converting the broad solar spectrum

NASA Technical Reports Server (NTRS)

Anderson, L. M.

1982-01-01

A new strategy for efficient solar-energy conversion is based on parallel processing with surface plasmons: guided electromagnetic waves supported on thin films of common metals like aluminum or silver. The approach is unique in identifying a broadband carrier with suitable range for energy transport and an inelastic tunneling process which can be used to extract more energy from the more energetic carriers without requiring different materials for each frequency band. The aim is to overcome the fundamental 56-percent loss associated with mismatch between the broad solar spectrum and the monoenergetic conduction electrons used to transport energy in conventional silicon solar cells. This paper presents a qualitative discussion of the unknowns and barrier problems, including ideas for coupling surface plasmons into the tunnels, a step which has been the weak link in the efficiency chain.

3D Topology Preserving Flows for Viewpoint-Based Cortical Unfolding

PubMed Central

Rocha, Kelvin R.; Sundaramoorthi, Ganesh; Yezzi, Anthony J.; Prince, Jerry L.

2009-01-01

We present a variational method for unfolding of the cortex based on a user-chosen point of view as an alternative to more traditional global flattening methods, which incur more distortion around the region of interest. Our approach involves three novel contributions. The first is an energy function and its corresponding gradient flow to measure the average visibility of a region of interest of a surface with respect to a given viewpoint. The second is an additional energy function and flow designed to preserve the 3D topology of the evolving surface. The third is a method that dramatically improves the computational speed of the 3D topology preservation approach by creating a tree structure of the 3D surface and using a recursion technique. Experiments results show that the proposed approach can successfully unfold highly convoluted surfaces such as the cortex while preserving their topology. PMID:19960105

Anatomical medial surfaces with efficient resolution of branches singularities.

PubMed

Gil, Debora; Vera, Sergio; Borràs, Agnés; Andaluz, Albert; González Ballester, Miguel A

2017-01-01

Medial surfaces are powerful tools for shape description, but their use has been limited due to the sensibility of existing methods to branching artifacts. Medial branching artifacts are associated to perturbations of the object boundary rather than to geometric features. Such instability is a main obstacle for a confident application in shape recognition and description. Medial branches correspond to singularities of the medial surface and, thus, they are problematic for existing morphological and energy-based algorithms. In this paper, we use algebraic geometry concepts in an energy-based approach to compute a medial surface presenting a stable branching topology. We also present an efficient GPU-CPU implementation using standard image processing tools. We show the method computational efficiency and quality on a custom made synthetic database. Finally, we present some results on a medical imaging application for localization of abdominal pathologies. Copyright © 2016 Elsevier B.V. All rights reserved.

Coarse-graining of proteins based on elastic network models

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2013-08-01

To simulate molecular processes on biologically relevant length- and timescales, coarse-grained (CG) models of biomolecular systems with tens to even hundreds of residues per CG site are required. One possible way to build such models is explored in this article: an elastic network model (ENM) is employed to define the CG variables. Free energy surfaces are approximated by Taylor series, with the coefficients found by force-matching. CG potentials are shown to undergo renormalization due to roughness of the energy landscape and smoothing of it under coarse-graining. In the case study of hen egg-white lysozyme, the entropy factor is shown to be of critical importance for maintaining the native structure, and a relationship between the proposed ENM-mode-based CG models and traditional CG-bead-based models is discussed. The proposed approach uncovers the renormalizable character of CG models and offers new opportunities for automated and computationally efficient studies of complex free energy surfaces.

Comparison of Dorris-Gray and Schultz methods for the calculation of surface dispersive free energy by inverse gas chromatography.

PubMed

Shi, Baoli; Wang, Yue; Jia, Lina

2011-02-11

Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.

Graphene-Based Systems for Energy Storage

NASA Technical Reports Server (NTRS)

Calle, Carlos I.; Mackey, Paul J.; Johansen, Michael R.; Phillips, James, III; Hogue, Michael; Kaner, Richard B.; El-Kady, Maher

2016-01-01

Development of graphene-based energy storage devices based on the Laser Scribe system developed by the University of California Los Angeles. These devices These graphene-based devices store charge on graphene sheets and take advantage of the large accessible surface area of graphene (2,600 m2g) to increase the electrical energy that can be stored. The proposed devices should have the electrical storage capacity of thin-film-ion batteries but with much shorter charge discharge cycle times as well as longer lives The proposed devices will be carbon-based and so will not have the same issues with flammability or toxicity as the standard lithium-based storage cells.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

PubMed

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

PubMed Central

Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

2017-01-01

Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces. PMID:28094253

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.

Impact of Dust on Mars Surface Albedo and Energy Flux with LMD General Circulation Model

NASA Astrophysics Data System (ADS)

Singh, D.; Flanner, M.; Millour, E.; Martinez, G.

2015-12-01

Mars, just like Earth experience different seasons because of its axial tilt (about 25°). This causes growth and retreat of snow cover (primarily CO2) in Martian Polar regions. The perennial caps are the only place on the planet where condensed H2O is available at surface. On Mars, as much as 30% atmospheric CO2 deposits in each hemisphere depending upon the season. This leads to a significant variation on planet's surface albedo and hence effecting the amount of solar flux absorbed or reflected at the surface. General Circulation Model (GCM) of Laboratoire de Météorologie Dynamique (LMD) currently uses observationally derived surface albedo from Thermal Emission Spectrometer (TES) instrument for the polar caps. These TES albedo values do not have any inter-annual variability, and are independent of presence of any dust/impurity on surface. Presence of dust or other surface impurities can significantly reduce the surface albedo especially during and right after a dust storm. This change will also be evident in the surface energy flux interactions. Our work focuses on combining earth based Snow, Ice, and Aerosol Radiation (SNICAR) model with current state of GCM to incorporate the impact of dust on Martian surface albedo, and hence the energy flux. Inter-annual variability of surface albedo and planet's top of atmosphere (TOA) energy budget along with their correlation with currently available mission data will be presented.

Density functional theory (DFT) study on the hydrolysis behavior of degradable Mg/Mg alloys for biomedical applications

NASA Astrophysics Data System (ADS)

Nezafati, Marjan

Magnesium-based (Mg and/or Mg alloys) materials possess many advantageous physicochemical/biological characteristics such as good biocompatibility and similarity of the mechanical properties to the human bone tissue, which renders this material a promising candidate for the biomedical and implant applications. One of the most attractive features of Mg-based materials is the degradability in the physiological environment. With the burst of research on the biodegradable materials for the healthcare device applications, Mg and its alloys attracted a strong attention in the bioengineering field in recent years. However, the major limitation of applying Mg-based materials to biomedical applications is the fast degradation/corrosion rate with regards to the healing process time-span. In the present thesis, an atomistic model employing the density-functional theory (DFT) has been developed to study the hydrolysis process by understanding the influences of commonly used alloying elements (zinc (Zn), calcium (Ca), aluminum (Al), and yttrium (Y)) and the crystallographic orientation of the dissolution surfaces (basal (0001), prism (1010), and pyramidal (1011) planes) on the corrosion behavior. These parameters are known to strongly impact the initial hydrolysis phenomena of Mg-based materials. To develop the atomistic computational model, we have implemented the Dmol3 software package in conjunction with PBE (Perdew, Burke and Ernzerhof) correlation energy functional in the GGA (generalized gradient approximation) scheme. Throughout the thesis, we performed three sets of calculations, i) surface energy, ii) dissolution potential, and iii) water adsorption computations, to examine the hydrolysis mechanism and the subsequent corrosion/degradation of Mg/Mg alloys. The total energy changes of various Mg-based systems in different conditions for these surface energies, dissolution behavior, and tendency of the system for adsorbing the water molecule were quantified. The results obtained from the atomistic model showed that these structural/compositional parameters (i.e., different types of alloying elements and surface planes) can considerably impact the stability of surfaces that are in contact with the corrosion media. The dissolution potential change computation predicted that Al can prevent the dissolution of Mg atoms from the surface of Mg-Al systems. In addition, it was found that the trend of water adsorption phenomena with different alloying elements/planes can be well-explained by the stability of corrosion surface.

The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations

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

González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin, E-mail: joaquin@unex.es

2014-02-14

Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole setmore » of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system.« less

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...

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

Introducing sampling entropy in repository based adaptive umbrella sampling

NASA Astrophysics Data System (ADS)

Zheng, Han; Zhang, Yingkai

2009-12-01

Determining free energy surfaces along chosen reaction coordinates is a common and important task in simulating complex systems. Due to the complexity of energy landscapes and the existence of high barriers, one widely pursued objective to develop efficient simulation methods is to achieve uniform sampling among thermodynamic states of interest. In this work, we have demonstrated sampling entropy (SE) as an excellent indicator for uniform sampling as well as for the convergence of free energy simulations. By introducing SE and the concentration theorem into the biasing-potential-updating scheme, we have further improved the adaptivity, robustness, and applicability of our recently developed repository based adaptive umbrella sampling (RBAUS) approach [H. Zheng and Y. Zhang, J. Chem. Phys. 128, 204106 (2008)]. Besides simulations of one dimensional free energy profiles for various systems, the generality and efficiency of this new RBAUS-SE approach have been further demonstrated by determining two dimensional free energy surfaces for the alanine dipeptide in gas phase as well as in water.

Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

DOE PAGES

Wang, Yun; Huang, Jingsong; Sumpter, Bobby G.; ...

2014-12-19

Organic/inorganic hybrid perovskite materials are highly attractive for dye-sensitized solar cells as demonstrated by their rapid advances in energy conversion efficiency. In this work, the structures, energetics, and electronic properties for a range of stoichiometric surfaces of the orthorhombic perovskite CH3NH3PbI3 are theoretically studied using density functional theory. Various possible spatially and constitutionally isomeric surfaces are considered by diversifying the spatial orientations and connectivities of surface Pb-I bonds. The comparison of the surface energies for the most stable configurations identified for various surfaces shows that the stabilities of stoichiometric surfaces are mainly dictated by the coordination numbers of surface atoms,more » which are directly correlated with the numbers of broken bonds. Additionally, Coulombic interactions between I anions and organic countercations on the surface also contribute to the stabilization. Electronic properties are compared between the most stable (100) surface and the bulk phase, showing generally similar features except for the lifted band degeneracy and the enhanced bandgap energy for the surface. These studies on the stoichiometric surfaces serve as the first step toward gaining a fundamental understanding of the interfacial properties in the current structural design of perovskite based solar cells, in order to achieve further breakthroughs in solar conversion efficiencies.« less

Stable Au–C bonds to the substrate for fullerene-based nanostructures

PubMed Central

Chutora, Taras; Redondo, Jesús; de la Torre, Bruno; Švec, Martin

2017-01-01

We report on the formation of fullerene-derived nanostructures on Au(111) at room temperature and under UHV conditions. After low-energy ion sputtering of fullerene films deposited on Au(111), bright spots appear at the herringbone corner sites when measured using a scanning tunneling microscope. These features are stable at room temperature against diffusion on the surface. We carry out DFT calculations of fullerene molecules having one missing carbon atom to simulate the vacancies in the molecules resulting from the sputtering process. These modified fullerenes have an adsorption energy on the Au(111) surface that is 1.6 eV higher than that of C60 molecules. This increased binding energy arises from the saturation by the Au surface of the bonds around the molecular vacancy defect. We therefore interpret the observed features as adsorbed fullerene-derived molecules with C vacancies. This provides a pathway for the formation of fullerene-based nanostructures on Au at room temperature. PMID:28685108

Fragile surface zero-energy flat bands in three-dimensional chiral superconductors

NASA Astrophysics Data System (ADS)

Kobayashi, Shingo; Tanaka, Yukio; Sato, Masatoshi

2015-12-01

We study surface zero-energy flat bands in three-dimensional chiral superconductors with pz(px+i py) ν -wave pairing symmetry (ν is a nonzero integer), based on topological arguments and tunneling conductance. It is shown that the surface flat bands are fragile against (i) the surface misorientation and (ii) the surface Rashba spin-orbit interaction. The fragility of (i) is specific to chiral SCs, whereas that of (ii) happens for general odd-parity SCs. We demonstrate that these flat-band instabilities vanish or suppress a zero-bias conductance peak in a normal/insulator/superconductor junction, which behavior is clearly different from high-Tc cuprates and noncentrosymmetric superconductors. By calculating the angle-resolved conductance, we also discuss a topological surface state associated with the coexistence of line and point nodes.

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

Measuring the Impact of Rising CO2 and CH4 on the Surface Energy Balance

NASA Astrophysics Data System (ADS)

Feldman, D.; Collins, W.; Biraud, S.; Turner, D. D.; Mlawer, E. J.; Gero, P. J.; Xie, S.; Shippert, T.; Torn, M. S.

2015-12-01

We use observations at the North Slope of Alaska (NSA) and Southern Great Plains (SGP) ARM sites to improve understanding both of the distribution of CO2 and CH4and their influence on the surface energy balance. We use aircraft and ground-based in situ data to characterize the temporal distribution of these greenhouse gases, and spectroscopic observations to derive their collocated surface radiative forcing. The spectroscopically-measured surface radiative forcing from rising CO2 is 0.2 W/m2/decade at both sites, with a seasonal cycle of 0.2 W/m2. This finding is largely consistent with theoretical predictions, providing robust evidence of radiative perturbations to the Earth's surface energy budget due to anthropogenic influences. The contribution from CH4 to the surface energy balance is more spatially and temporally heterogeneous. The ground-based measurements of CH4 at NSA and SGP indicate rising atmospheric concentrations except for a hiatus from 1995-2005, while more recent aircraft profiles indicate that concentrations in the boundary layer and free troposphere are correlated at NSA and decorrelated at SGP. The probability density functions of boundary layer concentrations of CH4 at NSA show little skew, but at SGP show positive skewness, which increased with the introduction of nearby fossil-fuel extraction. The correlated increases in atmospheric measurements of C2H6 and CH4that only occur at SGP are consistent with an anthropogenic influence there. Time-series of spectroscopically-measured CH4 surface radiative forcing at SGP and NSA also indicate positive trends of 0.1 W/m2/decade associated with the end of the hiatus, marked seasonal cycles, and little skew at NSA and a positive skew at SGP. The combination of in situ and spectroscopic measurements at these sites enables the quantification of surface radiative forcing from anthropogenic CH4. Implications are discussed for how advanced spectroscopic remote sensing measurements of CH4 can be used to quantify the impact of fossil fuel extraction on surface energy budget.

Heating and flooding: A unified approach for rapid generation of free energy surfaces

NASA Astrophysics Data System (ADS)

Chen, Ming; Cuendet, Michel A.; Tuckerman, Mark E.

2012-07-01

We propose a general framework for the efficient sampling of conformational equilibria in complex systems and the generation of associated free energy hypersurfaces in terms of a set of collective variables. The method is a strategic synthesis of the adiabatic free energy dynamics approach, previously introduced by us and others, and existing schemes using Gaussian-based adaptive bias potentials to disfavor previously visited regions. In addition, we suggest sampling the thermodynamic force instead of the probability density to reconstruct the free energy hypersurface. All these elements are combined into a robust extended phase-space formalism that can be easily incorporated into existing molecular dynamics packages. The unified scheme is shown to outperform both metadynamics and adiabatic free energy dynamics in generating two-dimensional free energy surfaces for several example cases including the alanine dipeptide in the gas and aqueous phases and the met-enkephalin oligopeptide. In addition, the method can efficiently generate higher dimensional free energy landscapes, which we demonstrate by calculating a four-dimensional surface in the Ramachandran angles of the gas-phase alanine tripeptide.

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

PubMed

Li, Jun; Guo, Hua

2018-03-15

Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

Atmospheric heat engines on earth and Mars

NASA Astrophysics Data System (ADS)

Philip, J. R.

1987-06-01

The character of the earth's atmospheric heat engine depends, inter alia, on the relatively tight linkage between surface fluxes of energy and of H2O. On Mars, on the other hand, H2O-based latent heat fluxes are only a trivial fraction of total surface energy fluxes, and the dominant component of the working fluid is CO2. These considerations are made quantitative through evaluation of Lambda, the equivalent temperature excess at the surface for a particular component of the working fluid. The very different values (and latitudinal distribution) of Lambda on the two planets signalize vividly their different meteorology. Preliminary study of the climatology of Lambda on earth brings out, in particular, the tightness of the H2O-energy linkage in the tropics.

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

PubMed

Li, Jun; Carter, Stuart; Bowman, Joel M; Dawes, Richard; Xie, Daiqian; Guo, Hua

2014-07-03

The ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO) has been determined quantum mechanically based on nine-dimensional potential energy and dipole surfaces for its ground electronic state. The potential energy surface is fitted to more than 50 000 high-level ab initio points with a root-mean-square error of 25 cm(-1), using a recently proposed permutation invariant polynomial neural network method. The calculated rotational constants, vibrational frequencies, and spectral intensities of CH2OO are in excellent agreement with experiment. The potential energy surface provides a valuable platform for studying highly excited vibrational and unimolecular reaction dynamics of this important molecule.

Dark Matter Detection Using Helium Evaporation and Field Ionization

NASA Astrophysics Data System (ADS)

Maris, Humphrey J.; Seidel, George M.; Stein, Derek

2017-11-01

We describe a method for dark matter detection based on the evaporation of helium atoms from a cold surface and their subsequent detection using field ionization. When a dark matter particle scatters off a nucleus of the target material, elementary excitations (phonons or rotons) are produced. Excitations which have an energy greater than the binding energy of helium to the surface can result in the evaporation of helium atoms. We propose to detect these atoms by ionizing them in a strong electric field. Because the binding energy of helium to surfaces can be below 1 meV, this detection scheme opens up new possibilities for the detection of dark matter particles in a mass range down to 1 MeV /c2 .

Dark Matter Detection Using Helium Evaporation and Field Ionization.

PubMed

Maris, Humphrey J; Seidel, George M; Stein, Derek

2017-11-03

We describe a method for dark matter detection based on the evaporation of helium atoms from a cold surface and their subsequent detection using field ionization. When a dark matter particle scatters off a nucleus of the target material, elementary excitations (phonons or rotons) are produced. Excitations which have an energy greater than the binding energy of helium to the surface can result in the evaporation of helium atoms. We propose to detect these atoms by ionizing them in a strong electric field. Because the binding energy of helium to surfaces can be below 1 meV, this detection scheme opens up new possibilities for the detection of dark matter particles in a mass range down to 1  MeV/c^{2}.

Experimental and computational studies of positron-stimulated ion desorption from TiO2(1 1 0) surface

NASA Astrophysics Data System (ADS)

Yamashita, T.; Hagiwara, S.; Tachibana, T.; Watanabe, K.; Nagashima, Y.

2017-11-01

Experimental and computational studies of the positron-stimulated O+ ion desorption process from a TiO2(1 1 0) surface are reported. The measured data indicate that the O+ ion yields depend on the positron incident energy in the energy range between 0.5 keV and 15 keV. This dependence is closely related to the fraction of positrons which diffuse back to the surface after thermalization in the bulk. Based on the experimental and computational results, we conclude that the ion desorption via positron-stimulation occurs dominantly by the annihilation of surface-trapped positrons with core electrons of the topmost surface atoms.

Establishing perennial seed-based energy crops on reclaimed surface mine soils in the central Appalachians

Treesearch

Jamie L. Schuler; Shawn Grushecky; Jingxin Wang

2014-01-01

Renewable energy has been at the forefront of the United States' energy policies. Cellulosic feedstocks have received considerable interest in the Appalachian region because of their abundance and availability, but cost competition from other energy sectors has limited their use in the region. Some other bioenergy feedstocks, such as corn and soybeans, are not a...

NEOTEC: Negative-CO2-Emissions Marine Energy With Direct Mitigation of Global Warming, Sea-Level Rise and Ocean Acidification

NASA Astrophysics Data System (ADS)

Rau, G. H.; Baird, J.; Noland, G.

2016-12-01

The vertical thermal energy potential in the ocean is a massive renewable energy resource that is growing due to anthropogenic warming of the surface and near-surface ocean. The conversion of this thermal energy to useful forms via Ocean Thermal Energy Conversion (OTEC) has been demonstrated over the past century, albeit at small scales. Because OTEC removes heat from the surface ocean, this could help directly counter ongoing, deleterious ocean/atmosphere warming. The only other climate intervention that could do this is solar radiation "geoengineering". Conventional OTEC requires energy intensive, vertical movement of seawater resulting in ocean and atmospheric chemistry alteration, but this can be avoided via more energy efficient, vertical closed-cycle heating and cooling of working fluid like CO2 or NH3. An energy carrier such as H2 is required to transport energy optimally extracted far offshore, and methods of electrochemically generating H2 while also consuming CO2 and converting it to ocean alkalinity have been demonstrated. The addition of such alkalinity to the ocean would provide vast, stable, carbon storage, while also helping chemically counter the effects of ocean acidification. The process might currently be profitable given the >$100/tonne CO2 credit offered by California's Low Carbon Fuel Standard for transportation fuels like H2. Negative-Emissions OTEC, NEOTEC, thus can potentially provide constant, cost effective, high capacity, negative-emissions energy while: a) reducing surface ocean heat load, b) reducing thermal ocean expansion and sea-level rise, c) utilizing a very large, natural marine carbon storage reservoir, and d) helping mitigate ocean acidification. The technology also avoids the biophysical and land use limitations posed by negative emissions methods that rely on terrestrial biology, such as afforestation and BECCS. NEOTEC and other marine-based, renewable energy and CO2 removal approaches could therefore greatly increase the likelihood of satisfying growing global energy demand while helping to stabilize or reduce atmospheric CO2 and its impacts. Policies supporting the search and evaluation of renewable energy and negative emissions options beyond biotic- and land-based methods are needed.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-02-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observation from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. Land-cover based modifications to the Priestley-Taylor scheme, used to estimate transpiration fluxes, are explored based on prior findings for conifer forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

Relationship of surface fuels to fire radiative energy as estimated from airborne lidar and thermal infrared imaging

NASA Astrophysics Data System (ADS)

Hudak, A. T.; Dickinson, M. B.; Kremens, R.; Loudermilk, L.; O'Brien, J.; Satterberg, K.; Strand, E. K.; Ottmar, R. D.

2013-12-01

Longleaf pine stand structure and function are dependent on frequent fires, so fire managers maintain healthy longleaf pine ecosystems by frequently burning surface fuels with prescribed fires. Eglin Air Force Base (AFB) in the Florida panhandle boasts the largest remnant of longleaf pine forest, providing a productive setting for fire scientists to make multi-scale measurements of fuels, fire behavior, and fire effects in collaboration with Eglin AFB fire managers. Data considered in this analysis were collected in five prescribed burn units: two forested units burned in 2011 and a forested unit and two grassland units burned in 2012. Our objective was to demonstrate the linear relationship between biomass and fire energy that has been shown in the laboratory, but using two independent remotely sensed airborne datasets collected at the unit level: 1) airborne lidar flown over the burn units immediately prior to the burns, and 2) thermal infrared image time series flown over the burn units at 2-3 minute intervals. Airborne lidar point cloud data were reduced to 3 m raster metrics of surface vegetation height and cover, which were in turn used to map surface fuel loads at 3 m resolution. Plot-based measures of prefire surface fuels were used for calibration/validation. Preliminary results based on 2011 data indicate airborne lidar can explain ~30% of variation in surface fuel loads. Multi-temporal thermal infrared imagery (WASP) collected at 3 m resolution were calibrated to units of fire radiative power (FRP), using simultaneous FRP measures from ground-based radiometers, and then temporally integrated to estimate fire radiative energy (FRE) release at the unit level. Prior to AGU, FRP and FRE will be compared to estimates of the same variables derived from ground-based FLIR thermal infrared imaging cameras, each deployed with a nadir view from a tripod, at three sites per burn unit. A preliminary proof-of-concept, comparing FRE derived from a tripod-based FLIR (3.2 MW), to another FLIR deployed with an oblique view from atop a 36 m boom lift (2.1 MW), demonstrated reasonable agreement. Unit-level estimates of FRE will also be compared to estimates of surface fuel consumption (~5 Mg/ha) that were summarized at the unit level from pre- and post-fire clip plots of surface fuel biomass. At AGU, we will also compare predictions of surface fuel loads to estimates of energy release, as mapped at 3 m resolution from these independent remotely sensed data sources. These results will serve to demonstrate our ability to remotely measure and relate fuel loads to fire behavior at a landscape level.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.

PubMed

Sinha, Debalina; Pavanello, Michele

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

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

Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term themore » Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.« less

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

Carbon-Nanotube-Based Electrochemical Double-Layer Capacitor Technologies for Spaceflight Applications

NASA Technical Reports Server (NTRS)

Arepalli, S.; Fireman, H.; Huffman, C.; Maloney, P.; Nikolaev, P.; Yowell, L.; Kim, K.; Kohl, P. A.; Higgins, C. D.; Turano, S. P.

2005-01-01

Electrochemical double-layer capacitors, or supercapacitors, have tremendous potential as high-power energy sources for use in low-weight hybrid systems for space exploration. Electrodes based on single-wall carbon nanotubes (SWCNTs) offer exceptional power and energy performance due to the high surface area, high conductivity, and the ability to functionalize the SWCNTs to optimize capacitor properties. This paper will report on the preparation of electrochemical capacitors incorporating SWCNT electrodes and their performance compared with existing commercial technology. Preliminary results indicate that substantial increases in power and energy density are possible. The effects of nanotube growth and processing methods on electrochemical capacitor performance is also presented. The compatibility of different SWCNTs and electrolytes was studied by varying the type of electrolyte ions that accumulate on the high-surface-area electrodes.

Wrapping conformations of a polymer on a curved surface

NASA Astrophysics Data System (ADS)

Lin, Cheng-Hsiao; Tsai, Yan-Chr; Hu, Chin-Kun

2007-03-01

The conformation of a polymer on a curved surface is high on the agenda for polymer science. We assume that the free energy of the system is the sum of bending energy of the polymer and the electrostatic attraction between the polymer and surface. As is also assumed, the polymer is very stiff with an invariant length for each segment so that we can neglect its tensile energy and view its length as a constant. Based on the principle of minimization of free energy, we apply a variation method with a locally undetermined Lagrange multiplier to obtain a set of equations for the polymer conformation in terms of local geometrical quantities. We have obtained some numerical solutions for the conformations of the polymer chain on cylindrical and ellipsoidal surfaces. With some boundary conditions, we find that the free energy profiles of polymer chains behave differently and depend on the geometry of the surface for both cases. In the former case, the free energy of each segment distributes within a narrower range and its value per unit length oscillates almost periodically in the azimuthal angle. However, in the latter case the free energy distributes in a wider range with larger value at both ends and smaller value in the middle of the chain. The structure of a polymer wrapping around an ellipsoidal surface is apt to dewrap a polymer from the endpoints. The dependence of threshold lengths for a polymer on the initially anchored positions is also investigated. With initial conditions, the threshold wrapping length is found to increase with the electrostatic attraction strength for the ellipsoidal surface case. When a polymer wraps around a sphere surface, the threshold length increases monotonically with the radius without the self-intersection configuration for a polymer. We also discuss potential applications of the present theory to DNA/protein complex and further researches on DNA on the curved surface.

Comparison of binding energies of SrcSH2-phosphotyrosyl peptides with structure-based prediction using surface area based empirical parameterization.

PubMed Central

Henriques, D. A.; Ladbury, J. E.; Jackson, R. M.

2000-01-01

The prediction of binding energies from the three-dimensional (3D) structure of a protein-ligand complex is an important goal of biophysics and structural biology. Here, we critically assess the use of empirical, solvent-accessible surface area-based calculations for the prediction of the binding of Src-SH2 domain with a series of tyrosyl phosphopeptides based on the high-affinity ligand from the hamster middle T antigen (hmT), where the residue in the pY+ 3 position has been changed. Two other peptides based on the C-terminal regulatory site of the Src protein and the platelet-derived growth factor receptor (PDGFR) are also investigated. Here, we take into account the effects of proton linkage on binding, and test five different surface area-based models that include different treatments for the contributions to conformational change and protein solvation. These differences relate to the treatment of conformational flexibility in the peptide ligand and the inclusion of proximal ordered solvent molecules in the surface area calculations. This allowed the calculation of a range of thermodynamic state functions (deltaCp, deltaS, deltaH, and deltaG) directly from structure. Comparison with the experimentally derived data shows little agreement for the interaction of SrcSH2 domain and the range of tyrosyl phosphopeptides. Furthermore, the adoption of the different models to treat conformational change and solvation has a dramatic effect on the calculated thermodynamic functions, making the predicted binding energies highly model dependent. While empirical, solvent-accessible surface area based calculations are becoming widely adopted to interpret thermodynamic data, this study highlights potential problems with application and interpretation of this type of approach. There is undoubtedly some agreement between predicted and experimentally determined thermodynamic parameters: however, the tolerance of this approach is not sufficient to make it ubiquitously applicable. PMID:11106171

A NetCDF version of the two-dimensional energy balance model based on the full multigrid algorithm

NASA Astrophysics Data System (ADS)

Zhuang, Kelin; North, Gerald R.; Stevens, Mark J.

A NetCDF version of the two-dimensional energy balance model based on the full multigrid method in Fortran is introduced for both pedagogical and research purposes. Based on the land-sea-ice distribution, orbital elements, greenhouse gases concentration, and albedo, the code calculates the global seasonal surface temperature. A step-by-step guide with examples is provided for practice.

Femtosecond laser induced concentric semi-circular periodic surface structures on silicon based on the quasi-plasmonic annular nanostructure.

PubMed

Han, Weina; Liu, Furong; Yuan, Yanping; Li, Xiaowei; Wang, Qingsong; Wang, Shaojun; Jiang, Lan

2018-05-04

In this study, we report polarization-dependent concentric circular periodic surface structures on Si induced by a single shot femtosecond (fs) laser pulse based on pre-processed quasi-plasmonic annular-shaped nanostructure. An abnormal annular-shaped energy deposition of the fundamental fs laser pulse can be found by using dual-wavelength superposition of the fundamental frequency (ω) and the second-harmonic frequency (2ω) of an fs Ti:sapphire laser, which is confirmed by real beam shape detection. Based on the annular-shaped energy distribution of dual-wavelength fs laser, a concentric quasi-plasmonic corral nanostructure can be imprinted on the Au thin film. Surface plasmon polaritons (SPPs) excitations on the planar metallic nanostructures enable the manipulation of light on subwavelength scales. Thus, the pre-processed concentric quasi-plasmonic corral nanostructure can act as a precursor for the subsequent SPPs excitation and propagation by the fs laser irradiation. Using this technique, polarization-dependent semi-circular periodic surface structures on silicon can be found by the irradiation of fs laser pulse with only one shot. This research provides an additional freedom for the laser induced periodic surface structure (LIPSS) modulation based on the modulation of SPPs excitation and propagation, which plays an important role in the formation of LIPSS.

Femtosecond laser induced concentric semi-circular periodic surface structures on silicon based on the quasi-plasmonic annular nanostructure

NASA Astrophysics Data System (ADS)

Han, Weina; Liu, Furong; Yuan, Yanping; Li, Xiaowei; Wang, Qingsong; Wang, Shaojun; Jiang, Lan

2018-07-01

In this study, we report polarization-dependent concentric circular periodic surface structures on Si induced by a single shot femtosecond (fs) laser pulse based on pre-processed quasi-plasmonic annular-shaped nanostructure. An abnormal annular-shaped energy deposition of the fundamental fs laser pulse can be found by using dual-wavelength superposition of the fundamental frequency (ω) and the second-harmonic frequency (2ω) of an fs Ti:sapphire laser, which is confirmed by real beam shape detection. Based on the annular-shaped energy distribution of dual-wavelength fs laser, a concentric quasi-plasmonic corral nanostructure can be imprinted on the Au thin film. Surface plasmon polaritons (SPPs) excitations on the planar metallic nanostructures enable the manipulation of light on subwavelength scales. Thus, the pre-processed concentric quasi-plasmonic corral nanostructure can act as a precursor for the subsequent SPPs excitation and propagation by the fs laser irradiation. Using this technique, polarization-dependent semi-circular periodic surface structures on silicon can be found by the irradiation of fs laser pulse with only one shot. This research provides an additional freedom for the laser induced periodic surface structure (LIPSS) modulation based on the modulation of SPPs excitation and propagation, which plays an important role in the formation of LIPSS.

Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating Li XFePO 4 electrode particles

DOE PAGES

Heo, Tae Wook; Chen, Long-Qing; Wood, Brandon C.

2015-04-08

In this paper, we present a comprehensive phase-field model for simulating diffusion-mediated kinetic phase behaviors near the surface of a solid particle. The model incorporates elastic inhomogeneity and anisotropy, diffusion mobility anisotropy, interfacial energy anisotropy, and Cahn–Hilliard diffusion kinetics. The free energy density function is formulated based on the regular solution model taking into account the possible solute-surface interaction near the surface. The coherency strain energy is computed using the Fourier-spectral iterative-perturbation method due to the strong elastic inhomogeneity with a zero surface traction boundary condition. Employing a phase-separating Li XFePO 4 electrode particle for Li-ion batteries as a modelmore » system, we perform parametric three-dimensional computer simulations. The model permits the observation of surface phase behaviors that are different from the bulk counterpart. For instance, it reproduces the theoretically well-established surface modes of spinodal decomposition of an unstable solid solution: the surface mode of coherent spinodal decomposition and the surface-directed spinodal decomposition mode. We systematically investigate the influences of major factors on the kinetic surface phase behaviors during the diffusional process. Finally, our simulation study provides insights for tailoring the internal phase microstructure of a particle by controlling the surface phase morphology.« less

Environmental Effects in Niobium Base Alloys and Other Selected Intermetallic Compounds

DTIC Science & Technology

1991-04-30

formation of this surface layer requires that the oxide be more stable than the lowest oxide of the base metal. Figure 2 indicates the free energies of...such requirements for temperatures beyond 10500C are aluminum and silicon. Both of these elements form oxides with large, negative free energies of...Nb-Si, and Ta-Si systems. In attempting to develop alloys in which aluminum or silicon is selectively oxidized, the standard free energies of oxides

Free surface profiles in river flows: Can standard energy-based gradually-varied flow computations be pursued?

NASA Astrophysics Data System (ADS)

Cantero, Francisco; Castro-Orgaz, Oscar; Garcia-Marín, Amanda; Ayuso, José Luis; Dey, Subhasish

2015-10-01

Is the energy equation for gradually-varied flow the best approximation for the free surface profile computations in river flows? Determination of flood inundation in rivers and natural waterways is based on the hydraulic computation of flow profiles. This is usually done using energy-based gradually-varied flow models, like HEC-RAS, that adopts a vertical division method for discharge prediction in compound channel sections. However, this discharge prediction method is not so accurate in the context of advancements over the last three decades. This paper firstly presents a study of the impact of discharge prediction on the gradually-varied flow computations by comparing thirteen different methods for compound channels, where both energy and momentum equations are applied. The discharge, velocity distribution coefficients, specific energy, momentum and flow profiles are determined. After the study of gradually-varied flow predictions, a new theory is developed to produce higher-order energy and momentum equations for rapidly-varied flow in compound channels. These generalized equations enable to describe the flow profiles with more generality than the gradually-varied flow computations. As an outcome, results of gradually-varied flow provide realistic conclusions for computations of flow in compound channels, showing that momentum-based models are in general more accurate; whereas the new theory developed for rapidly-varied flow opens a new research direction, so far not investigated in flows through compound channels.

Strain-induced alignment and phase behavior of blue phase liquid crystals confined to thin films.

PubMed

Bukusoglu, Emre; Martinez-Gonzalez, Jose A; Wang, Xiaoguang; Zhou, Ye; de Pablo, Juan J; Abbott, Nicholas L

2017-12-06

We report on the influence of surface confinement on the phase behavior and strain-induced alignment of thin films of blue phase liquid crystals (BPs). Confining surfaces comprised of bare glass, dimethyloctadecyl [3-(trimethoxysilyl)propyl] ammonium chloride (DMOAP)-functionalized glass, or polyvinyl alcohol (PVA)-coated glass were used with or without mechanically rubbing to influence the azimuthal anchoring of the BPs. These experiments reveal that confinement can change the phase behavior of the BP films. For example, in experiments performed with rubbed-PVA surfaces, we measured the elastic strain of the BPs to change the isotropic-BPII phase boundary, suppressing formation of BPII for film thicknesses incommensurate with the BPII lattice. In addition, we observed strain-induced alignment of the BPs to exhibit a complex dependence on both the surface chemistry and azimuthal alignment of the BPs. For example, when using bare glass surfaces causing azimuthally degenerate and planar anchoring, BPI oriented with (110) planes of the unit cell parallel to the contacting surfaces for thicknesses below 3 μm but transitioned to an orientation with (200) planes aligned parallel to the contacting surfaces for thicknesses above 4 μm. In contrast, BPI aligned with (110) planes parallel to confining surfaces for all other thicknesses and surface treatments, including bare glass with uniform azimuthal alignment. Complementary simulations based on minimization of the total free energy (Landau-de Gennes formalism) confirmed a thickness-dependent reorientation due to strain of BPI unit cells within a window of surface anchoring energies and in the absence of uniform azimuthal alignment. In contrast to BPI, BPII did not exhibit thickness-dependent orientations but did exhibit orientations that were dependent on the surface chemistry, a result that was also captured in simulations by varying the anchoring energies. Overall, the results in this paper reveal that the orientations assumed by BPs in thin films reflect a complex interplay of surface interactions and elastic energies associated with strain of the BP lattice. The results also provide new principles and methods to control the structure and properties of BP thin films, which may find use in BP-templated material synthesis, and BP-based optical and electronic devices.

Simulated Surface Energy Budgets Over the Southeastern US: The GHCC Satellite Assimilation System and the NCEP Early Eta

NASA Technical Reports Server (NTRS)

Lapenta, William M.; Suggs, Ron; McNider, Richard T.; Jedlovec, Gary

1999-01-01

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, we can avoid having to specify land surface characteristics such as vegetation resistances, green fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical and horizontal distribution of soil moisture.

Shock wave properties of anorthosite and gabbro. [to model hypervelocity impact cratering on planetary surfaces

NASA Technical Reports Server (NTRS)

Boslough, M. B.; Ahrens, T. J.

1985-01-01

Huyoniot data on San Gabriel anorthosite and San Marcos gabbro to 11 GPA are presented. Release paths in the stress-density plane and sound velocities are reported as determined from partial velocity data. Electrical interference effects precluded the determination of accurate release paths for the gabbro. Because of the loss of shear strength in the shocked state, the plastic behavior exhibited by anorthosite indicates that calculations of energy partitioning due to impact onto planetary surfaces based on elastic-plastic models may underestimate the amount of internal energy deposited in the impacted surface material.

Near-surface energy transfers from internal tide beams to smaller vertical scale motions

NASA Astrophysics Data System (ADS)

Chou, S.; Staquet, C.; Carter, G. S.; Luther, D. S.

2016-02-01

Mechanical energy capable of causing diapycnal mixing in the ocean is transferred to the internal wave field when barotropic tides pass over underwater topography and generate internal tides. The resulting internal tide energy is confined in vertically limited structures, or beams. As internal tide beams (ITBs) propagate through regions of non-uniform stratification in the upper ocean, wave energy can be scattered through multiple reflections and refractions, be vertically trapped, or transferred to non-tidal frequencies through different nonlinear processes. Various observations have shown that ITBs are no longer detectable in horizontal kinetic energy beyond the first surface reflection. Importantly, this implies that some of the internal tide energy no longer propagates in to the abyssal ocean and consequently will not be available to maintain the density stratification. Using the NHM, a nonlinear and nonhydrostatic model based on the MITgcm, simulations of an ITB propagating up to the sea surface are examined in order to quantify the transformation of ITB energy to other motions. We compare and contrast the transformations enabled by idealized, smoothly-varying stratification with transformations enabled by realistic stratification containing a broad-band vertical wavenumber spectrum of variations. Preliminary two-dimensional results show that scattering due to small-scale structure in realistic stratification profiles from Hawaii can lead to energy being vertically trapped near the surface. Idealized simulations of "locally" generated internal solitary waves are analyzed in terms of energy flux transfers from the ITB to solitary waves, higher harmonics, and mean flow. The amount of internal tide energy which propagates back down after near-surface reflection of the ITB in different environments is quantified.

Anab InitioStudy of the NH2+Absorption Spectrum

NASA Astrophysics Data System (ADS)

Osmann, Gerald; Bunker, P. R.; Jensen, Per; Kraemer, W. P.

1997-12-01

In a previous publication (1997. P. Jensen,J. Mol. Spectrosc.181,207-214), rotation-vibration energy levels for the electronic ground stateX˜3B1of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with anab initiopotential energy surface. In the present paper we calculate a newab initiopotential energy surface for theX˜3B1state, and we calculateab initiothe potential energy surfaces of theã1A1andb˜1B1excited singlet electronic states (which become degenerate as a1Δ state at linearity). We use the multireference configuration interaction (MR-CI) level of theory with molecular orbital bases that are optimized separately for each state by complete-active-space SCF (CASSCF) calculations. For theX˜state we use the MORBID Hamiltonian and computer program to obtain the rotation-vibration energies. For theãandb˜excited singlet electronic states we calculate the rovibronic energy levels using the RENNER Hamiltonian and computer program. We also calculateab initiothe dipole moment surfaces for theX˜,ã, andb˜electronic states, and the out-of-plane transition moment surface for theb˜←ãelectronic transition. We use this information to simulate absorption spectra withinX˜3B1andã1A1state and of theb˜1B1← ã1A1transition in order to aid in the search for them.

Lunar Polar Illumination for Power Analysis

NASA Technical Reports Server (NTRS)

Fincannon, James

2008-01-01

This paper presents illumination analyses using the latest Earth-based radar digital elevation model (DEM) of the lunar south pole and an independently developed analytical tool. These results enable the optimum sizing of solar/energy storage lunar surface power systems since they quantify the timing and durations of illuminated and shadowed periods. Filtering and manual editing of the DEM based on comparisons with independent imagery were performed and a reduced resolution version of the DEM was produced to reduce the analysis time. A comparison of the DEM with lunar limb imagery was performed in order to validate the absolute heights over the polar latitude range, the accuracy of which affects the impact of long range, shadow-casting terrain. Average illumination and energy storage duration maps of the south pole region are provided for the worst and best case lunar day using the reduced resolution DEM. Average illumination fractions and energy storage durations are presented for candidate low energy storage duration south pole sites. The best site identified using the reduced resolution DEM required a 62 hr energy storage duration using a fast recharge power system. Solar and horizon terrain elevations as well as illumination fraction profiles are presented for the best identified site and the data for both the reduced resolution and high resolution DEMs compared. High resolution maps for three low energy storage duration areas are presented showing energy storage duration for the worst case lunar day, surface height, and maximum absolute surface slope.

High-energy, high-rate materials processing

NASA Astrophysics Data System (ADS)

Marcus, H. L.; Bourell, D. L.; Eliezer, Z.; Persad, C.; Weldon, W.

1987-12-01

The increasingly available range of pulsed-power, high energy kinetic storage devices, such as low-inductance pulse-forming networks, compulsators, and homopolar generators, is presently considered as a basis for industrial high energy/high rate (HEHR) processing to accomplish shock hardening, drilling, rapid surface alloying and melting, welding and cutting, transformation hardening, and cladding and surface melting in metallic materials. Time-temperature-transformation concepts furnish the basis for a fundamental understanding of the potential advantages of this direct pulsed power processing. Attention is given to the HEHR processing of a refractory molybdenum alloy, a nickel-base metallic glass, tungsten, titanium aluminides, and metal-matrix composites.

Development of gridded solar radiation data over Belgium based on Meteosat and in-situ observations

NASA Astrophysics Data System (ADS)

Journée, Michel; Vanderveken, Gilles; Bertrand, Cédric

2013-04-01

Knowledge on solar resources is highly important for all forms of solar energy applications. With the recent development in solar-based technologies national meteorological services are faced with increasing demands for high-quality and reliable site-time specific solar resource information. Traditionally, solar radiation is observed by means of networks of meteorological stations. Costs for installation and maintenance of such networks are very high and national networks comprise only few stations. Consequently the availability of ground-based solar radiation measurements has proven to be spatially and temporally inadequate for many applications. To overcome such a limitation, a major effort has been undertaken at the Royal Meteorological Institute of Belgium (RMI) to provide the solar energy industry, the electricity sector, governments, and renewable energy organizations and institutions with the most suitable and accurate information on the solar radiation resources at the Earth's surface over the Belgian territory. Only space-based observations can deliver a global coverage of the solar irradiation impinging on horizontal surface at the ground level. Because only geostationary data allow to capture the diurnal cycle of the solar irradiance at the Earth's surface, a method that combines information from Meteosat Second Generation satellites and ground-measurement has been implemented at RMI to generate high resolution solar products over Belgium on an operational basis. Besides these new products, the annual and seasonal variability of solar energy resource was evaluated, solar radiation climate zones were defined and the recent trend in solar radiation was characterized.

The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

PubMed

Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

2008-01-21

Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view.

Morphology variation, composition alteration and microstructure changes in ion-irradiated 1060 aluminum alloy

NASA Astrophysics Data System (ADS)

Wan, Hao; Si, Naichao; Wang, Quan; Zhao, Zhenjiang

2018-02-01

Morphology variation, composition alteration and microstructure changes in 1060 aluminum irradiated with 50 keV helium ions were characterized by field emission scanning electron microscopy (FESEM) equipped with x-ray elemental scanning, 3D measuring laser microscope and transmission electron microscope (TEM). The results show that, helium ions irradiation induced surface damage and Si-rich aggregates in the surfaces of irradiated samples. Increasing the dose of irradiation, more damages and Si-rich aggregates would be produced. Besides, defects such as dislocations, dislocation loops and dislocation walls were the primary defects in the ion implanted layer. The forming of surface damages were related with preferentially sputtering of Al component. While irradiation-enhanced diffusion and irradiation-induced segregation resulted in the aggregation of impurity atoms. And the aggregation ability of impurity atoms were discussed based on the atomic radius, displacement energy, lattice binding energy and surface binding energy.

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

Shao, Jiahang; Antipov, Sergey P.; Baryshev, Sergey V.

Field emission from a solid metal surface has been continuously studied for a century over macroscopic to atomic scales. It is general knowledge that, other than the surface properties, the emitted current is governed solely by the applied electric field. A pin cathode has been used to study the dependence of field emission on stored energy in an L-band rf gun. The stored energy was changed by adjusting the axial position (distance between the cathode base and the gun back surface) of the cathode while the applied electric field on the cathode tip is kept constant. Avery strong correlation ofmore » the field-emission current with the stored energy has been observed. While eliminating all possible interfering sources, an enhancement of the current by a factor of 5 was obtained as the stored energy was increased by a factor of 3. It implies that under certain circumstances a localized field emission may be significantly altered by the global parameters in a system.« less

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

NASA Astrophysics Data System (ADS)

Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

2018-04-01

We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

Modeling the free energy surfaces of electron transfer in condensed phases

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.; Voth, Gregory A.

2000-10-01

We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.

A highly accurate ab initio potential energy surface for methane.

PubMed

Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

2016-09-14

A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

Isotropic and anisotropic strain-induced self-assembled oxide nanostructures

NASA Astrophysics Data System (ADS)

Gibert, Marta; Abellan, Patricia; Benedetti, Alessandro; Sandiumenge, Felip; Puig, Teresa; Obradors, Xavier

2009-03-01

The apparition of new functionalities based on size- and shape-dependent properties requires strategies for the formation of well-defined structures at nanometric scale. We present a bottom-up low-cost chemically-derived methodology based on the control of strain and surface energies anisotropies in CeO2/LAO system to tune the lateral aspect ratio, orientation and kinetics of interfacial oxide nanostructures. Self-organized uniform square-based nanopyramids form under isotropic strain [1]. In contrast, highly elongated nanostructures (long/short axis ˜20) grow induced by biaxial anisotropic strain and anisotropic surface energies. Island's distinct crystallographic orientation is the clue of their differentiated shape, and also influences their distinct evolution. The kinetically-limited coarsening of isotropic nanodots contrasts with the ultrafast kinetics of anisotropic islands. Experimental analyses are based on AFM, TEM, XRD and RHEED, and simulations based on a thermodynamic model enables us to confirm the equilibrium shape of each sort of island's shape in relation to its misfit strain and surface characteristics. [1] Gibert, M. et al., Adv.Materials 19 (22), 3937 (2007).

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces

NASA Astrophysics Data System (ADS)

Xie, Changjian; Guo, Hua

2017-09-01

The nonadiabatic tunneling-facilitated photodissociation of phenol is investigated using a reduced-dimensional quantum model on two ab initio-based coupled potential energy surfaces (PESs). Although dynamics occurs largely on the lower adiabat, the proximity to a conical intersection between the S1 and S2 states requires the inclusion of both the geometric phase (GP) and diagonal Born-Oppenheimer correction (DBOC). The lifetime of the lowest-lying vibronic state is computed using the diabatic and various adiabatic models. The GP and DBOC terms are found to be essential on one set of PESs, but have a small impact on the other.

Laser-Based Production of Metallic Conducting Paths

NASA Astrophysics Data System (ADS)

Vedder, Christian; Stollenwerk, Jochen; Wissenbach, Konrad; Pirch, Norbert

For numerous devices such as OLEDs, solar cells or heated windows conducting paths are needed for collecting or distributing electricity on poorly or non-conducting surfaces. With established techniques the metallic paths can only be produced with a great deal of effort, incurring high costs for plant, equipment and energy. A new laser based process to manufacture conducting paths allows for writing narrow paths (down to 35 μm width) of Al, Cu, Ag or similar materials onto flat surfaces of glass (plain or coated with ITO) and silicon wafers by melting and vaporizing a metal foil through optical energy at high speeds of up to 2.5 m/s.

Seventh BES (Basic Energy Sciences) catalysis and surface chemistry research conference

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

Not Available

1990-03-01

Research programs on catalysis and surface chemistry are presented. A total of fifty-seven topics are included. Areas of research include heterogeneous catalysis; catalysis in hydrogenation, desulfurization, gasification, and redox reactions; studies of surface properties and surface active sites; catalyst supports; chemical activation, deactivation; selectivity, chemical preparation; molecular structure studies; sorption and dissociation. Individual projects are processed separately for the data bases. (CBS)

Effect of dielectric layers on device stability of pentacene-based field-effect transistors.

PubMed

Di, Chong-an; Yu, Gui; Liu, Yunqi; Guo, Yunlong; Sun, Xiangnan; Zheng, Jian; Wen, Yugeng; Wang, Ying; Wu, Weiping; Zhu, Daoben

2009-09-07

We report stable organic field-effect transistors (OFETs) based on pentacene. It was found that device stability strongly depends on the dielectric layer. Pentacene thin-film transistors based on the bare or polystyrene-modified SiO(2) gate dielectrics exhibit excellent electrical stabilities. In contrast, the devices with the octadecyltrichlorosilane (OTS)-treated SiO(2) dielectric layer showed the worst stabilities. The effects of the different dielectrics on the device stabilities were investigated. We found that the surface energy of the gate dielectric plays a crucial role in determining the stability of the pentacene thin film, device performance and degradation of electrical properties. Pentacene aggregation, phase transfer and film morphology are also important factors that influence the device stability of pentacene devices. As a result of the surface energy mismatch between the dielectric layer and organic semiconductor, the electronic performance was degraded. Moreover, when pentacene was deposited on the OTS-treated SiO(2) dielectric layer with very low surface energy, pentacene aggregation occurred and resulted in a dramatic decrease of device performance. These results demonstrated that the stable OFETs could be obtained by using pentacene as a semiconductor layer.

Thin film three-dimensional topological insulator metal-oxide-semiconductor field-effect-transistors: A candidate for sub-10 nm devices

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

Akhavan, N. D., E-mail: nima.dehdashti@uwa.edu.au; Jolley, G.; Umana-Membreno, G. A.

2014-08-28

Three-dimensional (3D) topological insulators (TI) are a new state of quantum matter in which surface states reside in the bulk insulating energy bandgap and are protected by time-reversal symmetry. It is possible to create an energy bandgap as a consequence of the interaction between the conduction band and valence band surface states from the opposite surfaces of a TI thin film, and the width of the bandgap can be controlled by the thin film thickness. The formation of an energy bandgap raises the possibility of thin-film TI-based metal-oxide-semiconductor field-effect-transistors (MOSFETs). In this paper, we explore the performance of MOSFETs basedmore » on thin film 3D-TI structures by employing quantum ballistic transport simulations using the effective continuous Hamiltonian with fitting parameters extracted from ab-initio calculations. We demonstrate that thin film transistors based on a 3D-TI structure provide similar electrical characteristics compared to a Si-MOSFET for gate lengths down to 10 nm. Thus, such a device can be a potential candidate to replace Si-based MOSFETs in the sub-10 nm regime.« less

Teaching a Model-based Climatology Using Energy Balance Simulation.

ERIC Educational Resources Information Center

Unwin, David

1981-01-01

After outlining the difficulties of teaching climatology within an undergraduate geography curriculum, the author describes and evaluates the use of a computer assisted simulation to model surface energy balance and the effects of land use changes on local climate. (AM)

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

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

Tao, Franklin

Two main categories of heterogeneous catalysts are metal and metal oxide which catalyze 80% chemical reactions at solid-gas and solid-liquid interfaces. Metal oxide catalysts are much more complicated than metal catalysts. The reason is that the cations of the metal atoms could exhibit a few different oxidation states on surface of the same catalyst particle such as Co 3O 4 or change of their oxidation states under different reactive environments. For a metal catalyst, there is only one oxidation state typically. In addition, surface of a metal oxide can be terminated with multiple surface functionalities including O atoms with differentmore » binding configurations and OH group. For metal, only metal atoms are exposed typically. Obviously, the complication of surface chemistry and structure of a metal oxide makes studies of surface of an oxide catalyst very challenging. Due to the complication of surface of a meal oxide, the electronic and geometric structures of surface of a metal oxide and the exposed species have received enormous attention since oxide catalysts catalyze at least 1/3 chemical reactions in chemical and energy industries. Understanding of catalytic reactions on early transition metal oxide-based catalysts is fundamentally intriguing and of great practical interest in energy- and environment-related catalysis. Exploration of surface chemistry of oxide-based catalysts at molecular level during catalysis has remained challenging though it is critical in deeply understanding catalysis on oxide-based catalysts and developing oxide-based catalysts with high activity and selectivity. Thus, the overall objective of this project is to explore surface chemistry and structure of early transition metal oxide-based catalysts through in-situ characterization of surface of catalysts, measurements of catalytic performances, and then build an intrinsic correlation of surface chemistry and structure with their catalytic performances in a few important catalytic reactions, and essentially fundamentally understand catalytic mechanism. Furthermore, this correlation will guide the design of catalysts with high activity and selectivity.« less

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.

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

Low cost solar energy collection system

NASA Technical Reports Server (NTRS)

Miller, C. G.; Stephans, J. B. (Inventor)

1977-01-01

A fixed, linear, ground-based primary reflector having an extended, curved sawtooth contoured surface covered with a metallized polymeric reflecting material, reflected solar energy to a movably supported collector that was kept at the concentrated line focus of the reflector primary. Efficient utilization leading to high temperatures from the reflected solar energy was obtained by cylindrical shaped secondary reflectors that directed off-angle energy to the absorber pipe.

Wind and Solar Energy Resource Assessment for Navy Installations in the Midwestern US

NASA Astrophysics Data System (ADS)

Darmenova, K.; Apling, D.; Higgins, G. J.; Carnes, J.; Smith, C.

2012-12-01

A stable supply of energy is critical for sustainable economic development and the ever-increasing demand for energy resources drives the need for alternative weather-driven renewable energy solutions such as solar and wind-generated power. Recognizing the importance of energy as a strategic resource, the Department of the Navy has focused on energy efficient solutions aiming to increase tactical and shore energy security and reduce greenhouse gas emissions. Implementing alternative energy solutions will alleviate the Navy installations demands on the National power grid, however transitioning to renewable energy sources is a complex multi-stage process that involves initial investment in resource assessment and feasibility of building solar and wind power systems in Navy's facilities. This study focuses on the wind and solar energy resource assessment for Navy installations in the Midwestern US. We use the dynamically downscaled datasets at 12 km resolution over the Continental US generated with the Weather Research and Forecasting (WRF) model to derive the wind climatology in terms of wind speed, direction, and wind power at 20 m above the surface for 65 Navy facilities. In addition, we derived the transmissivity of the atmosphere, diffuse radiation fraction, cloud cover and seasonal energy potential for a zenith facing surface with unobstructed horizon for each installation location based on the results of a broadband radiative transfer model and our cloud database based on 17-years of GOES data. Our analysis was incorporated in a GIS framework in combination with additional infrastructure data that enabled a synergistic resource assessment based on the combination of climatological and engineering factors.

Prediction of In-Space Durability of Protected Polymers Based on Ground Laboratory Thermal Energy Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; deGroh, Kim K.; Rutledge, Sharon; DiFilippo, Frank J.

1996-01-01

The probability of atomic oxygen reacting with polymeric materials is orders of magnitude lower at thermal energies (greater than O.1 eV) than at orbital impact energies (4.5 eV). As a result, absolute atomic oxygen fluxes at thermal energies must be orders of magnitude higher than orbital energy fluxes, to produce the same effective fluxes (or same oxidation rates) for polymers. These differences can cause highly pessimistic durability predictions for protected polymers and polymers which develop protective metal oxide surfaces as a result of oxidation if one does not make suitable calibrations. A comparison was conducted of undercut cavities below defect sites in protected polyimide Kapton samples flown on the Long Duration Exposure Facility (LDEF) with similar samples exposed in thermal energy oxygen plasma. The results of this comparison were used to quantify predicted material loss in space based on material loss in ground laboratory thermal energy plasma testing. A microindent hardness comparison of surface oxidation of a silicone flown on the Environmental Oxygen Interaction with Materials-III (EOIM-III) experiment with samples exposed in thermal energy plasmas was similarly used to calibrate the rate of oxidation of silicone in space relative to samples in thermal energy plasmas exposed to polyimide Kapton effective fluences.

Frequency-Wavenumber (FK)-Based Data Selection in High-Frequency Passive Surface Wave Survey

NASA Astrophysics Data System (ADS)

Cheng, Feng; Xia, Jianghai; Xu, Zongbo; Hu, Yue; Mi, Binbin

2018-04-01

Passive surface wave methods have gained much attention from geophysical and civil engineering communities because of the limited application of traditional seismic surveys in highly populated urban areas. Considering that they can provide high-frequency phase velocity information up to several tens of Hz, the active surface wave survey would be omitted and the amount of field work could be dramatically reduced. However, the measured dispersion energy image in the passive surface wave survey would usually be polluted by a type of "crossed" artifacts at high frequencies. It is common in the bidirectional noise distribution case with a linear receiver array deployed along roads or railways. We review several frequently used passive surface wave methods and derive the underlying physics for the existence of the "crossed" artifacts. We prove that the "crossed" artifacts would cross the true surface wave energy at fixed points in the f-v domain and propose a FK-based data selection technique to attenuate the artifacts in order to retrieve the high-frequency information. Numerical tests further demonstrate the existence of the "crossed" artifacts and indicate that the well-known wave field separation method, FK filter, does not work for the selection of directional noise data. Real-world applications manifest the feasibility of the proposed FK-based technique to improve passive surface wave methods by a priori data selection. Finally, we discuss the applicability of our approach.

Frequency-Wavenumber (FK)-Based Data Selection in High-Frequency Passive Surface Wave Survey

NASA Astrophysics Data System (ADS)

Cheng, Feng; Xia, Jianghai; Xu, Zongbo; Hu, Yue; Mi, Binbin

2018-07-01

Passive surface wave methods have gained much attention from geophysical and civil engineering communities because of the limited application of traditional seismic surveys in highly populated urban areas. Considering that they can provide high-frequency phase velocity information up to several tens of Hz, the active surface wave survey would be omitted and the amount of field work could be dramatically reduced. However, the measured dispersion energy image in the passive surface wave survey would usually be polluted by a type of "crossed" artifacts at high frequencies. It is common in the bidirectional noise distribution case with a linear receiver array deployed along roads or railways. We review several frequently used passive surface wave methods and derive the underlying physics for the existence of the "crossed" artifacts. We prove that the "crossed" artifacts would cross the true surface wave energy at fixed points in the f- v domain and propose a FK-based data selection technique to attenuate the artifacts in order to retrieve the high-frequency information. Numerical tests further demonstrate the existence of the "crossed" artifacts and indicate that the well-known wave field separation method, FK filter, does not work for the selection of directional noise data. Real-world applications manifest the feasibility of the proposed FK-based technique to improve passive surface wave methods by a priori data selection. Finally, we discuss the applicability of our approach.

Critical evaluation of dipolar, acid-base and charge interactions I. Electron displacement within and between molecules, liquids and semiconductors.

PubMed

Rosenholm, Jarl B

2017-09-01

Specific dipolar, acid-base and charge interactions involve electron displacements. For atoms, single bonds and molecules electron displacement is characterized by electronic potential, absolute hardness, electronegativity and electron gap. In addition, dissociation, bonding, atomization, formation, ionization, affinity and lattice enthalpies are required to quantify the electron displacement in solids. Semiconductors are characterized by valence and conduction band energies, electron gaps and average Fermi energies which in turn determine Galvani potentials of the bulk, space charge layer and surface states. Electron displacement due to interaction between (probe) molecules, liquids and solids are characterized by parameters such as Hamaker constant, solubility parameter, exchange energy density, surface tension, work of adhesion and immersion. They are determined from permittivity, refractive index, enthalpy of vaporization, molar volume, surface pressure and contact angle. Moreover, acidic and basic probes may form adducts which are adsorbed on target substrates in order to establish an indirect measure of polarity, acidity, basicity or hydrogen bonding. Acidic acceptor numbers (AN), basic donor numbers (DN), acidic and basic "electrostatic" (E) and "covalent" (C) parameters determined by enthalpy of adduct formation are considered as general acid-base scales. However, the formal grounds for assignments as dispersive, Lifshitz-van der Waals, polar, acid, base and hydrogen bond interactions are inconsistent. Although correlations are found no of the parameters are mutually fully compatible and moreover the enthalpies of acid-base interaction do not correspond to free energies. In this review the foundations of different acid-base parameters relating to electron displacement within and between (probe) molecules, liquids and (semiconducting) solids are thoroughly investigated and their mutual relationships are evaluated. Copyright © 2017 Elsevier B.V. All rights reserved.

A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies.

PubMed

Esrafili, Mehdi D; Behzadi, Hadi

2013-06-01

A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.

Deriving a global land surface albedo product from Landsat MSS, TM, ETM+, and OLI data based on the unified direct estimation approach

USDA-ARS?s Scientific Manuscript database

Surface albedo is widely used in climate and environment applications as an important parameter for controlling the surface energy budget. There is an increasing need for fine resolution (< 100 m) albedo data for use in small scale applications and for validating coarse-resolution datasets; however,...

Characterization of solid particle erosion resistance of ductile metals based on their properties

NASA Technical Reports Server (NTRS)

Rao, P. V.; Buckley, D. H.

1985-01-01

This paper presents experimental results pertaining to spherical glass bead and angular crushed glass particle impingement. A concept of energy absorption to explain the failure of material is proposed and is correlated with the erosion characteristics of several pure metals. Analyses of extensive erosion data indicate that the properties - surface energy, specific melting energy, strain energy, melting point, bulk modulus, hardness, atomic volume - and the product of the parameters - linear coefficient of thermal expansion x bulk modulus x temperature rise required for melting, and ultimate resilience x hardness - exhibit the best correlations. The properties of surface energy and atomic volume are suggested for the first time for correlation purposes and are found to correlate well with erosion rates at different angles of impingement. It further appears that both energy and thermal properties contribute to the total erosion.

Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C60

NASA Astrophysics Data System (ADS)

De, Deb Sankar; Saha, Santanu; Genovese, Luigi; Goedecker, Stefan

2018-06-01

We present a fully ab initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the potential-energy surface is significantly perturbed by an external electric field and that the energetic ordering of low-energy isomers differs with and without electric field. We identify the energetically lowest configuration for a varying number of decorating atoms (1 ≤n ≤12 ) for Li and (1 ≤n ≤6 ) for K on the C60 surface at different electric-field strengths. Using the correct geometric ground state in the electric field for the calculation of the dipole we obtain better agreement with the experimentally measured values than previous calculations based on the ground state in absence of an electric field. Since the lowest-energy structures are typically nearly degenerate in energy, a combination of different structures is expected to be found at room temperature. The experimentally measured dipole is therefore also expected to contain significant contributions from several low-energy structures.

Energy conservation in the earth's crust and climate change.

PubMed

Mu, Yao; Mu, Xinzhi

2013-02-01

Among various matters which make up the earth's crust, the thermal conductivity of coal, oil, and oil-gas, which are formed over a long period of geological time, is extremely low. This is significant to prevent transferring the internal heat of the earth to the thermal insulation of the surface, cooling the surface of the earth, stimulating biological evolution, and maintaining natural ecological balance as well. Fossil energy is thermal insulating layer in the earth's crust. Just like the function of the thermal isolation of subcutaneous fatty tissue under the dermis of human skin, it keeps the internal heat within the organism so it won't be transferred to the skin's surface and be lost maintaining body temperature at low temperatures. Coal, oil, oil-gas, and fat belong to the same hydrocarbons, and the functions of their thermal insulation are exactly the same. That is to say, coal, oil, and oil-gas are just like the earth's "subcutaneous fatty tissue" and objectively formed the insulation protection on earth's surface. This paper argues that the human large-scale extraction of fossil energy leads to damage of the earth's crust heat-resistant sealing, increasing terrestrial heat flow, or the heat flow as it is called, transferring the internal heat of the earth to Earth's surface excessively, and causing geotemperature and sea temperature to rise, thus giving rise to global warming. The reason for climate warming is not due to the expansion of greenhouse gases but to the wide exploitation of fossil energy, which destroyed the heat insulation of the earth's crust, making more heat from the interior of the earth be released to the atmosphere. Based on the energy conservation principle, the measurement of the increase of the average global temperature that was caused by the increase of terrestrial heat flow since the Industrial Revolution is consistent with practical data. This paper illustrates "pathogenesis" of climate change using medical knowledge. The mathematical verification is based on the principle of energy conservation. The central idea or clou in this paper is that fossil energy is a thermal insulating layer in the earth's crust, the thermal insulating layer was destroyed after human large-scale mining of fossil energy, and the internal heat of the earth was excessively released to the surface so as to cause climate change.

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Simulation of adsorbed hydrogen on tungsten surface

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Pisarev, A. A.

2017-12-01

Calculations of the energy of the H-W system were performed using DFT method based on plane waves. Adsorption energies, equilibrium states, vibration spectra, saddle points, activation energies of jumps, and diffusion paths have been analyzed for H atom on W(100) and W(110). Diffusion coefficient for H on W(110) agrees very well with experimental data.

Nonperturbative theory of atom-surface interaction: corrections at short separations

NASA Astrophysics Data System (ADS)

Bordag, M.; Klimchitskaya, G. L.; Mostepanenko, V. M.

2018-02-01

The nonperturbative expressions for the free energy and force of interaction between a ground-state atom and a real-material surface at any temperature are presented. The transition to the Matsubara representation is performed, whereupon the comparison is made with the commonly used perturbative results based on the standard Lifshitz theory. It is shown that the Lifshitz formulas for the free energy and force of an atom-surface interaction follow from the nonperturbative ones in the lowest order of the small parameter. Numerical computations of the free energy and force for the atoms of He{\\hspace{0pt}}\\ast and Na interacting with a surface of an Au plate have been performed using the frequency-dependent dielectric permittivity of Au and highly accurate dynamic atomic polarizabilities in the framework of both the nonperturbative and perturbative theories. According to our results, the maximum deviations between the two theories are reached at the shortest atom-surface separations of about 1 nm. Simple analytic expressions for the atom-surface free energy are derived in the classical limit and for an ideal-metal plane. In the lowest order of the small parameter, they are found in agreement with the perturbative ones following from the standard Lifshitz theory. Possible applications of the obtained results in the theory of van der Waals adsorption are discussed.

Global lake evaporation accelerated by changes in surface energy allocation in a warmer climate

NASA Astrophysics Data System (ADS)

Wang, Wei; Lee, Xuhui; Xiao, Wei; Liu, Shoudong; Schultz, Natalie; Wang, Yongwei; Zhang, Mi; Zhao, Lei

2018-06-01

Lake evaporation is a sensitive indicator of the hydrological response to climate change. Variability in annual lake evaporation has been assumed to be controlled primarily by the incoming surface solar radiation. Here we report simulations with a numerical model of lake surface fluxes, with input data based on a high-emissions climate change scenario (Representative Concentration Pathway 8.5). In our simulations, the global annual lake evaporation increases by 16% by the end of the century, despite little change in incoming solar radiation at the surface. We attribute about half of this projected increase to two effects: periods of ice cover are shorter in a warmer climate and the ratio of sensible to latent heat flux decreases, thus channelling more energy into evaporation. At low latitudes, annual lake evaporation is further enhanced because the lake surface warms more slowly than the air, leading to more long-wave radiation energy available for evaporation. We suggest that an analogous change in the ratio of sensible to latent heat fluxes in the open ocean can help to explain some of the spread among climate models in terms of their sensitivity of precipitation to warming. We conclude that an accurate prediction of the energy balance at the Earth's surface is crucial for evaluating the hydrological response to climate change.

Refraction-reflection of electrons at lateral metallic interfaces

NASA Astrophysics Data System (ADS)

Kher-Elden, M. A.; El-Fattah, Z. M. Abd; Yassin, O.; El-Okr, M. M.

2017-11-01

Electron boundary element method (EBEM) has been employed to simulate electron refraction at the lateral interface between two homogenous metals featuring surface states characterized by isotropic constant energy surfaces. A decent agreement was achieved between the real-space EBEM simulations and the wave-space analysis obtained from electron plane wave expansion (EPWE) method. Calculations were performed for three different electron energies, being -0.05, -0.15, and -0.25 eV, where the reference energy is set to -0.4 eV, i.e., the band minimum of the Cu(111) surface state. For an interface separating two metals with the same effective mass (0.41 me) and a potential difference of 0.2 eV, we demonstrate that electrons with the first two energies exhibit refraction at the interface, following the Snell's law, and total internal reflections occur beyond energy-dependent critical angles, whereas for the third electron energy, a total internal reflection occurs at all incident angles. These findings were used to simulate optical elements such as convex lenses and possible guiding through perfect electron mirrors, in contrast to Bragg-based guiding. Given the varieties of possible means of manipulating the dispersion parameters via surface adsorbates and thin-film growth, the degree of electron refraction-reflection at metallic interfaces could be precisely tuned.

A nanowire based triboelectric nanogenerator for harvesting water wave energy and its applications

NASA Astrophysics Data System (ADS)

Li, Xiaoyi; Tao, Juan; Zhu, Jing; Pan, Caofeng

2017-07-01

The ocean wave energy is one of the most promising renewable and clean energy sources for human life, which is the so-called "Blue energy." In this work, a nanowire based triboelectric nanogenerator was designed for harvesting wave energy. The nanowires on the surface of FEP largely raise the contacting area with water and also make the polymer film hydrophobic. The output can reach 10 μ A and 200 V. When combined with a capacitor, an infrared emitter, and a receiver, a self-powered wireless infrared system is fabricated, which can be used in the fields of communication and detecting.

Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni(100)

NASA Astrophysics Data System (ADS)

Luo, Xuan; Zhou, Xueyao; Jiang, Bin

2018-05-01

The energy transfer between different channels is an important aspect in chemical reactions at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical system, i.e., reactive and nonreactive scattering of CO2 on Ni(100), which is related to heterogeneous catalytic processes with Ni-based catalysts for CO2 reduction. On the basis of our earlier nine-dimensional potential energy surface for CO2/Ni(100), dynamical calculations have been done using the generalized Langevin oscillator (GLO) model combined with local density friction approximation (LDFA), in which the former accounts for the surface motion and the latter accounts for the low-energy electron-hole pair (EHP) excitation. In spite of its simplicity, it is found that the GLO model yields quite satisfactory results, including the significant energy loss and product energy disposal, trapping, and steering dynamics, all of which agree well with the ab initio molecular dynamics ones where many surface atoms are explicitly involved with high computational cost. However, the GLO model fails to describe the reactivity enhancement due to the lattice motion because it intrinsically does not incorporate the variance of barrier height on the surface atom displacement. On the other hand, in LDFA, the energy transferred to EHPs is found to play a minor role and barely alter the dynamics, except for slightly reducing the dissociation probabilities. In addition, vibrational state-selected dissociative sticking probabilities are calculated and previously observed strong mode specificity is confirmed. Our work suggests that further improvement of the GLO model is needed to consider the lattice-induced barrier lowering.

Analysing surface energy balance closure and partitioning over a semi-arid savanna FLUXNET site in Skukuza, Kruger National Park, South Africa

NASA Astrophysics Data System (ADS)

Majozi, Nobuhle P.; Mannaerts, Chris M.; Ramoelo, Abel; Mathieu, Renaud; Nickless, Alecia; Verhoef, Wouter

2017-07-01

Flux towers provide essential terrestrial climate, water, and radiation budget information needed for environmental monitoring and evaluation of climate change impacts on ecosystems and society in general. They are also intended for calibration and validation of satellite-based Earth observation and monitoring efforts, such as assessment of evapotranspiration from land and vegetation surfaces using surface energy balance approaches. In this paper, 15 years of Skukuza eddy covariance data, i.e. from 2000 to 2014, were analysed for surface energy balance closure (EBC) and partitioning. The surface energy balance closure was evaluated using the ordinary least squares regression (OLS) of turbulent energy fluxes (sensible (H) and latent heat (LE)) against available energy (net radiation (Rn) less soil heat (G)), and the energy balance ratio (EBR). Partitioning of the surface energy during the wet and dry seasons was also investigated, as well as how it is affected by atmospheric vapour pressure deficit (VPD), and net radiation. After filtering years with low-quality data (2004-2008), our results show an overall mean EBR of 0.93. Seasonal variations of EBR also showed the wet season with 1.17 and spring (1.02) being closest to unity, with the dry season (0.70) having the highest imbalance. Nocturnal surface energy closure was very low at 0.26, and this was linked to low friction velocity during night-time, with results showing an increase in closure with increase in friction velocity. The energy partition analysis showed that sensible heat flux is the dominant portion of net radiation, especially between March and October, followed by latent heat flux, and lastly the soil heat flux, and during the wet season where latent heat flux dominated sensible heat flux. An increase in net radiation was characterized by an increase in both LE and H, with LE showing a higher rate of increase than H in the wet season, and the reverse happening during the dry season. An increase in VPD is correlated with a decrease in LE and increase in H during the wet season, and an increase in both fluxes during the dry season.

Insight into the role of the promoters Pt, Ru and B in inhibiting the deactivation of Co catalysts in Fischer-Tropsch synthesis

NASA Astrophysics Data System (ADS)

Zhang, Riguang; Liu, Hongxia; Li, Qiaohong; Wang, Baojun; Ling, Lixia; Li, Debao

2018-09-01

In order to probe into the roles of the promoters Pt, Ru and B in inhibiting the deactivation of Co catalysts in FTS reactions, the adsorption ability of neighboring surface C and subsurface C atom around the promoters (Pt, Ru and B), and the mechanisms of surface C diffusion, accumulation, hydrogenation and penetration are examined by density functional theory calculations over the promoters Pt, Ru and B-modified Co catalysts, as well as the pure Co catalysts. Our results clearly show that compared to Co catalysts, both PtCo and RuCo bimetallic catalysts promote surface C hydrogenation, and inhibit surface C diffusion, accumulation and penetration, and therefore the ability of resistance toward deactivation and the stability of Co-based catalysts are enhanced; the promoter B cannot effectively improve the ability of resistance toward deactivation. Thus, the sequence for resistance toward deactivation of Co-based catalyst is BCo < Co < PtCo < RuCo. Moreover, the activation free energy of surface C accumulation to C2 species increases with the increasing of surface C adsorption free energy, namely, the adsorption characteristic of surface C species well represent the surface carbon deposition. Our results not only give an explanation for reported experiment that the Pt, Ru and B-modified Co catalysts exhibit ability of resistance toward deactivation in FTS at a molecular level, but also provide a clue for the design of efficient Co-based catalysts in FTS reactions.

Morphological instability of GaAs (7 1 1)A: A transition between (1 0 0) and (5 1 1) terraces

NASA Astrophysics Data System (ADS)

Yazdanpanah, V. R.; Wang, Zh. M.; Salamo, G. J.

2005-06-01

We report on the use of reflection high-energy electron diffraction (RHEED) and scanning tunneling microscopy (STM) study that indicates that the GaAs (7 1 1)A is right at the transition between vicinal GaAs (1 0 0) and vicinal GaAs (5 1 1)A surfaces and that a variation of the As overpressure switches the surface morphology between the two vicinal surfaces. The steps on the vicinal (1 0 0) surface have a width of 1.5 nm creating a staircase surface with excellent possibilities for growth of quantum wells. As-rich conditions can be described by vicinal (5 1 1)A surfaces with a width of 3.5 nm. This surface could find applications as a template for quantum wire growth. The observation suggests that the transition between these two morphologies is understandable based on the increase in surface energy of a vicinal (1 0 0) surface as the step separation approaches the dimer reconstructed separation.

The response of surface mass and energy balance of a continental glacier to climate variability, western Qilian Mountains, China

NASA Astrophysics Data System (ADS)

Sun, Weijun; Qin, Xiang; Wang, Yetang; Chen, Jizu; Du, Wentao; Zhang, Tong; Huai, Baojuan

2017-08-01

To understand how a continental glacier responds to climate change, it is imperative to quantify the surface energy fluxes and identify factors controlling glacier mass balance using surface energy balance (SEB) model. Light absorbing impurities (LAIs) at the glacial surface can greatly decrease surface albedo and increase glacial melt. An automatic weather station was set up and generated a unique 6-year meteorological dataset for the ablation zone of Laohugou Glacier No. 12. Based on these data, the surface energy budget was calculated and an experiment on the glacial melt process was carried out. The effect of reduced albedo on glacial melting was analyzed. Owing to continuous accumulation of LAIs, the ablation zone had been darkening since 2010. The mean value of surface albedo in melt period (June through September) dropped from 0.52 to 0.43, and the minimum of daily mean value was as small as 0.1. From the records of 2010-2015, keeping the clean ice albedo fixed in the range of 0.3-0.4, LAIs caused an increase of +7.1 to +16 W m-2 of net shortwave radiation and an removal of 1101-2663 mm water equivalent. Calculation with the SEB model showed equivalent increases in glacial melt were obtained by increasing air temperature by 1.3 and 3.2 K, respectively.

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface.

PubMed

Boateng, Isaac W; Tia, Richard; Adei, Evans; Dzade, Nelson Y; Catlow, C Richard A; de Leeuw, Nora H

2017-03-08

The ABO 3 perovskite lanthanum ferrite (LaFeO 3 ) is a technologically important electrode material for nickel-metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO 3 surfaces remains under debate. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H 2 on the LaFeO 3 (010) surface. We show from our calculated adsorption energies that the preferred site for H 2 adsorption is the Fe-O bridge site, with an adsorption energy of -1.18 eV (including the zero point energy), which resulted in the formation of FeOH and FeH surface species. H 2 adsorption at the surface oxygen resulted in the formation of a water molecule, which leaves the surface to create an oxygen vacancy. The H 2 molecule is found to interact weakly with the Fe and La sites, where it is only physisorbed. The electronic structures of the surface-adsorption systems are discussed via projected density of state and Löwdin population analyses. The implications of the calculated adsorption strengths and structures are discussed in terms of the improved design of nickel-metal hydride (Ni-MH) battery prototypes based on LaFeO 3 .

Surface-modified Ba(Zr0.3Ti0.7)O3 nanofibers by polyvinylpyrrolidone filler for poly(vinylidene fluoride) composites with enhanced dielectric constant and energy storage density.

PubMed

Liu, Shaohui; Xue, Shuangxi; Xiu, Shaomei; Shen, Bo; Zhai, Jiwei

2016-05-17

Ferroelectric-relaxor behavior of Ba(Zr0.3Ti0.7)O3 nanofibers (BZT NF) with a large aspect ratio were prepared via electrospinning and surface modified by PVP as dielectric fillers. The nanocomposite flexible films based on surface modified BZT NF and polyvinylidene fluoride (PVDF) were fabricated via a solution casting. The results show that the surface-modified BZT NF fillers are highly dispersed and well integrated in the PVDF nanocomposites. The nanocomposites exhibit enhanced dielectric constant and reduced loss tangents at a low volume fraction of surface-modified BZT NF. The polymer nanocomposites maintain a relatively high breakdown strength, which is favorable for enhancing energy storage density in the nanocomposites. The nanocomposite containing of 2.5 vol. % of PVP modified BZT NF exhibits energy density as high as 6.3 J/cm(3) at 3800 kV/cm, which is more than doubled that of the pure PVDF of 2.8 J/cm(3) at 4000 kV/cm. Such significant enhancement could be attributed to the combined effects of the surface modification and large aspect ratio of the BZT NF. This work may provide a route for using the surface modified ferroelectric-relaxor behavior of ceramic nanofibers to enhance the dielectric energy density in ceramic-polymer nanocomposites.

Forcing and Responses of the Surface Energy Budget at Summit, Greenland

NASA Astrophysics Data System (ADS)

Miller, Nathaniel B.

Energy exchange at the Greenland Ice Sheet surface governs surface temperature variability, a factor critical for representing increasing surface melt extent, which portends a rise in global sea level. A comprehensive set of cloud, tropospheric, near-surface and sub-surface measurements at Summit Station is utilized to determine the driving forces and subsequent responses of the surface energy budget (SEB). This budget includes radiative, turbulent, and ground heat fluxes, and ultimately controls the evolution of surface temperature. At Summit Station, clouds radiatively warm the surface in all months with an annual average cloud radiative forcing value of 33 W m -2, largely driven by the occurrence of liquid-bearing clouds. The magnitude of the surface temperature response is dependent on how turbulent and ground heat fluxes modulate changes to radiative forcing. Relationships between forcing terms and responding surface fluxes show that changes in the upwelling longwave radiation compensate for 65-85% (50- 60%) of the total change in radiative forcing in the winter (summer). The ground heat flux is the second largest response term (16% annually), especially during winter. Throughout the annual cycle, the sensible heat flux response is comparatively constant (9%) and latent heat flux response is only 1.5%, becoming more of a factor in modulating surface temperature responses during the summer. Combining annual cycles of these responses with cloud radiative forcing results, clouds warm the surface by an estimated 7.8°C annually. A reanalysis product (ERA-I), operational model (CFSv2), and climate model (CESM) are evaluated utilizing the comprehensive set of SEB observations and process-based relationships. Annually, surface temperatures in each model are warmer than observed with overall poor representation of the coldest surface temperatures. Process-based relationships between different SEB flux terms offer insight into how well a modeling framework represents physical processes and the ability to distinguish errors in forcing versus those in physical representation. Such relationships convey that all three models underestimate the response of surface temperatures to changes in radiative forcing. These results provide a method to expose model deficiencies and indicate the importance of representing surface, sub-surface and boundary-layer processes when portraying cloud impacts on surface temperature variability.

Carbon-Based Nanomaterials in Biomass-Based Fuel-Fed Fuel Cells

PubMed Central

Vestergaard, Mun’delanji C.; Tamiya, Eiichi

2017-01-01

Environmental and sustainable economical concerns are generating a growing interest in biofuels predominantly produced from biomass. It would be ideal if an energy conversion device could directly extract energy from a sustainable energy resource such as biomass. Unfortunately, up to now, such a direct conversion device produces insufficient power to meet the demand of practical applications. To realize the future of biofuel-fed fuel cells as a green energy conversion device, efforts have been devoted to the development of carbon-based nanomaterials with tunable electronic and surface characteristics to act as efficient metal-free electrocatalysts and/or as supporting matrix for metal-based electrocatalysts. We present here a mini review on the recent advances in carbon-based catalysts for each type of biofuel-fed/biofuel cells that directly/indirectly extract energy from biomass resources, and discuss the challenges and perspectives in this developing field. PMID:29125564

Carbon-Based Nanomaterials in Biomass-Based Fuel-Fed Fuel Cells.

PubMed

Hoa, Le Quynh; Vestergaard, Mun'delanji C; Tamiya, Eiichi

2017-11-10

Environmental and sustainable economical concerns are generating a growing interest in biofuels predominantly produced from biomass. It would be ideal if an energy conversion device could directly extract energy from a sustainable energy resource such as biomass. Unfortunately, up to now, such a direct conversion device produces insufficient power to meet the demand of practical applications. To realize the future of biofuel-fed fuel cells as a green energy conversion device, efforts have been devoted to the development of carbon-based nanomaterials with tunable electronic and surface characteristics to act as efficient metal-free electrocatalysts and/or as supporting matrix for metal-based electrocatalysts. We present here a mini review on the recent advances in carbon-based catalysts for each type of biofuel-fed/biofuel cells that directly/indirectly extract energy from biomass resources, and discuss the challenges and perspectives in this developing field.

Analysis methods for polarization state and energy transmission of rays propagating in optical systems

NASA Astrophysics Data System (ADS)

Liu, Chao; Liu, Qiangsheng; Cen, Zhaofeng; Li, Xiaotong

2010-11-01

Polarization state of only completely polarized light can be analyzed by some software, ZEMAX for example. Based on principles of geometrical optics, novel descriptions of the light with different polarization state are provided in this paper. Differential calculus is well used for saving the polarization state and amplitudes of sampling rays when ray tracing. The polarization state changes are analyzed in terms of several typical circumstances, such as Brewster incidence, total reflection. Natural light and partially polarized light are discussed as an important aspect. Further more, a computing method including composition and decomposition of sampling rays at each surface is also set up to analyze the energy transmission of the rays for optical systems. Adopting these analysis methods mentioned, not only the polarization state changes of the incident rays can be obtained, but also the energy distributions can be calculated. Since the energy distributions are obtained, the surface with the most energy loss will be found in the optical system. The energy value and polarization state of light reaching the image surface will also be available. These analysis methods are very helpful for designing or analyzing optical systems, such as analyzing the energy of stray light in high power optical systems, researching the influences of optical surfaces to rays' polarization state in polarization imaging systems and so on.

Long-lasting antifog plasma modification of transparent plastics.

PubMed

Di Mundo, Rosa; d'Agostino, Riccardo; Palumbo, Fabio

2014-10-08

Antifog surfaces are necessary for any application requiring optical efficiency of transparent materials. Surface modification methods aimed toward increasing solid surface energy, even when supposed to be permanent, in fact result in a nondurable effect due to the instability in air of highly hydrophilic surfaces. We propose the strategy of combining a hydrophilic chemistry with a nanotextured topography, to tailor a long-lasting antifog modification on commercial transparent plastics. In particular, we investigated a two-step process consisting of self-masked plasma etching followed by plasma deposition of a silicon-based film. We show that the deposition of the silicon-based coatings on the flat (pristine) substrates allows a continuous variation of wettability from hydrophobic to superhydrophilic, due to a continuous reduction of carbon-containing groups, as assessed by Fourier transform infrared and X-ray photoelectron spectroscopies. By depositing these different coatings on previously nanotextured substrates, the surface wettability behavior is changed consistently, as well as the condensation phenomenon in terms of microdroplets/liquid film appearance. This variation is correlated with advancing and receding water contact angle features of the surfaces. More importantly, in the case of the superhydrophilic coating, though its surface energy decreases with time, when a nanotextured surface underlies it, the wetting behavior is maintained durably superhydrophilic, thus durably antifog.

Surface properties of calcium and magnesium oxide nanopowders grafted with unsaturated carboxylic acids studied with inverse gas chromatography.

PubMed

Maciejewska, Magdalena; Krzywania-Kaliszewska, Alicja; Zaborski, Marian

2012-09-28

Inverse gas chromatography (IGC) was applied at infinite dilution to evaluate the surface properties of calcium and magnesium oxide nanoparticles and the effect of surface grafted unsaturated carboxylic acid on the nanopowder donor-acceptor characteristics. The dispersive components (γ(s)(D)) of the free energy of the nanopowders were determined by Gray's method, whereas their tendency to undergo specific interactions was estimated based on the electron donor-acceptor approach presented by Papirer. The calcium and magnesium oxide nanoparticles exhibited high surface energies (79 mJ/m² and 74 mJ/m², respectively). Modification of nanopowders with unsaturated carboxylic acids decreased their specific adsorption energy. The lowest value of γ(s)(D) was determined for nanopowders grafted with undecylenic acid, approximately 55 mJ/m². The specific interactions were characterised by the molar free energy (ΔG(A)(SP)) and molar enthalpy (ΔH(A)(SP)) of adsorption as well as the donor and acceptor interaction parameters (K(A), K(D)). Copyright © 2012 Elsevier B.V. All rights reserved.

Indium Phosphide Window Layers for Indium Gallium Arsenide Solar Cells

NASA Technical Reports Server (NTRS)

Jain, Raj K.

2005-01-01

Window layers help in reducing the surface recombination at the emitter surface of the solar cells resulting in significant improvement in energy conversion efficiency. Indium gallium arsenide (In(x)Ga(1-x)As) and related materials based solar cells are quite promising for photovoltaic and thermophotovoltaic applications. The flexibility of the change in the bandgap energy and the growth of InGaAs on different substrates make this material very attractive for multi-bandgap energy, multi-junction solar cell approaches. The high efficiency and better radiation performance of the solar cell structures based on InGaAs make them suitable for space power applications. This work investigates the suitability of indium phosphide (InP) window layers for lattice-matched In(0.53)Ga(0.47)As (bandgap energy 0.74 eV) solar cells. We present the first data on the effects of the p-type InP window layer on p-on-n lattice-matched InGaAs solar cells. The modeled quantum efficiency results show a significant improvement in the blue region with the InP window. The bare InGaAs solar cell performance suffers due to high surface recombination velocity (10(exp 7) cm/s). The large band discontinuity at the InP/InGaAs heterojunction offers a great potential barrier to minority carriers. The calculated results demonstrate that the InP window layer effectively passivates the solar cell front surface, hence resulting in reduced surface recombination and therefore, significantly improving the performance of the InGaAs solar cell.

Multifunctional Hybrid Multilayer Gate Dielectrics with Tunable Surface Energy for Ultralow-Power Organic and Amorphous Oxide Thin-Film Transistors.

PubMed

Byun, Hye-Ran; You, Eun-Ah; Ha, Young-Geun

2017-03-01

For large-area, printable, and flexible electronic applications using advanced semiconductors, novel dielectric materials with excellent capacitance, insulating property, thermal stability, and mechanical flexibility need to be developed to achieve high-performance, ultralow-voltage operation of thin-film transistors (TFTs). In this work, we first report on the facile fabrication of multifunctional hybrid multilayer gate dielectrics with tunable surface energy via a low-temperature solution-process to produce ultralow-voltage organic and amorphous oxide TFTs. The hybrid multilayer dielectric materials are constructed by iteratively stacking bifunctional phosphonic acid-based self-assembled monolayers combined with ultrathin high-k oxide layers. The nanoscopic thickness-controllable hybrid dielectrics exhibit the superior capacitance (up to 970 nF/cm 2 ), insulating property (leakage current densities <10 -7 A/cm 2 ), and thermal stability (up to 300 °C) as well as smooth surfaces (root-mean-square roughness <0.35 nm). In addition, the surface energy of the hybrid multilayer dielectrics are easily changed by switching between mono- and bifunctional phosphonic acid-based self-assembled monolayers for compatible fabrication with both organic and amorphous oxide semiconductors. Consequently, the hybrid multilayer dielectrics integrated into TFTs reveal their excellent dielectric functions to achieve high-performance, ultralow-voltage operation (< ± 2 V) for both organic and amorphous oxide TFTs. Because of the easily tunable surface energy, the multifunctional hybrid multilayer dielectrics can also be adapted for various organic and inorganic semiconductors, and metal gates in other device configurations, thus allowing diverse advanced electronic applications including ultralow-power and large-area electronic devices.

VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.

PubMed

Kim, Yongho; Mai, Binh Khanh; Park, Sumin

2017-04-01

High-valent Cu and Fe species, which are generated from dioxygen activation in metalloenzymes, carry out the functionalization of strong C-H bonds. Understanding the atomic details of the catalytic mechanism has long been one of the main objectives of bioinorganic chemistry. Large H/D kinetic isotope effects (KIEs) were observed in the C-H activation by high-valent non-heme Cu or Fe complexes in enzymes and their synthetic models. The H/D KIE depends significantly on the transition state properties, such as structure, energies, frequencies, and shape of the potential energy surface, when the tunneling effect is large. Therefore, theoretical predictions of kinetic parameters such as rate constants and KIEs can provide a reliable link between atomic-level quantum mechanical mechanisms and experiments. The accurate prediction of the tunneling effect is essential to reproduce the kinetic parameters. The rate constants and HD/KIE have been calculated using the variational transition-state theory including multidimensional tunneling based on DFT potential energy surfaces along the reaction coordinate. Excellent agreement was observed between the predicted and experimental results, which assures the validity of the DFT potential energy surfaces and, therefore, the proposed atomic-level mechanisms. The [Cu 2 (μ-O) 2 ], [Fe 2 (μ-O) 2 ], and Fe(IV)-oxo species were employed for C-H activation, and their role as catalysts was discussed at an atomic level.

Scattered surface wave energy in the seismic coda

USGS Publications Warehouse

Zeng, Y.

2006-01-01

One of the many important contributions that Aki has made to seismology pertains to the origin of coda waves (Aki, 1969; Aki and Chouet, 1975). In this paper, I revisit Aki's original idea of the role of scattered surface waves in the seismic coda. Based on the radiative transfer theory, I developed a new set of scattered wave energy equations by including scattered surface waves and body wave to surface wave scattering conversions. The work is an extended study of Zeng et al. (1991), Zeng (1993) and Sato (1994a) on multiple isotropic-scattering, and may shed new insight into the seismic coda wave interpretation. The scattering equations are solved numerically by first discretizing the model at regular grids and then solving the linear integral equations iteratively. The results show that scattered wave energy can be well approximated by body-wave to body wave scattering at earlier arrival times and short distances. At long distances from the source, scattered surface waves dominate scattered body waves at surface stations. Since surface waves are 2-D propagating waves, their scattered energies should in theory follow a common decay curve. The observed common decay trends on seismic coda of local earthquake recordings particular at long lapse times suggest that perhaps later seismic codas are dominated by scattered surface waves. When efficient body wave to surface wave conversion mechanisms are present in the shallow crustal layers, such as soft sediment layers, the scattered surface waves dominate the seismic coda at even early arrival times for shallow sources and at later arrival times for deeper events.

Manipulation of surface plasmon resonance of a graphene-based Au aperture antenna in visible and near-infrared regions

NASA Astrophysics Data System (ADS)

Wan, Yuan; An, Yashuai; Tao, Zhi; Deng, Luogen

2018-03-01

Behaviors of surface plasmon resonance (SPR) of a graphene-based Au aperture antenna are investigated in visible and near-infrared (vis-NIR) regions. Compared with the SPR wavelength of a traditional Au aperture antenna, the SPR wavelength of the graphene-based Au aperture antenna shows a remarkable blue shift due to the redistribution of the electric field in the proposed structure. The electric field of the graphene-based Au aperture antenna is highly localized on the surface of the graphene in the aperture and redistributed to be a standing wave. Moreover, the SPR of a graphene-based Au aperture antenna is sensitive to the thickness and the refractive index of the dielectric layer, the graphene Fermi energy, the refractive index of the environment and the polarization direction of the incident light. Finally, we find the wavelength, intensity and phase of the reflected light of the graphene-based Au aperture antenna array can be actively modulated by varying the graphene Fermi energy. The proposed structure provides a promising platform for realizing a tunable optical filter, a highly sensitive refractive index sensor, and other actively tunable optical and optoelectronic devices.

Sorption of organic molecules on surfaces of a microporous polymer adsorbent modified with different quantities of uracil

NASA Astrophysics Data System (ADS)

Gus'kov, V. Yu.; Ganieva, A. G.; Kudasheva, F. Kh.

2016-11-01

The sorption of organic molecules on the surfaces of a number of adsorbents based on a microporous copolymer of styrene and divinylbenzene modified with different quantities of uracil is studied by means of inverse gas chromatography at infinite dilution. Samples containing 10-6, 10-5, 10-4, 10-3, 10-2, and 0.5 × 10‒1 weight parts of uracil (the pC of uracil ranges from 1.3 to 6) are studied. The contributions from different intermolecular interactions to the Helmholtz energy of sorption are calculated via the linear free energy relationship. It is found that as the concentration of uracil on the surface of the polymer adsorbent grows, the contributions from different intermolecular interactions and the conventional polarity of the surface have a bend at pC = 3, due probably to the formation of a supramolecular structure of uracil. Based on the obtained results, it is concluded that the formation of the supramolecular structure of uracil on the surface of the polymer adsorbent starts when pC < 3.

Renewable sustainable biocatalyzed electricity production in a photosynthetic algal microbial fuel cell (PAMFC).

PubMed

Strik, David P B T B; Terlouw, Hilde; Hamelers, Hubertus V M; Buisman, Cees J N

2008-12-01

Electricity production via solar energy capturing by living higher plants and microalgae in combination with microbial fuel cells are attractive because these systems promise to generate useful energy in a renewable, sustainable, and efficient manner. This study describes the proof of principle of a photosynthetic algal microbial fuel cell (PAMFC) based on naturally selected algae and electrochemically active microorganisms in an open system and without addition of instable or toxic mediators. The developed solar-powered PAMFC produced continuously over 100 days renewable biocatalyzed electricity. The sustainable performance of the PAMFC resulted in a maximum current density of 539 mA/m2 projected anode surface area and a maximum power production of 110 mW/m2 surface area photobioreactor. The energy recovery of the PAMFC can be increased by optimization of the photobioreactor, by reducing the competition from non-electrochemically active microorganisms, by increasing the electrode surface and establishment of a further-enriched biofilm. Since the objective is to produce net renewable energy with algae, future research should also focus on the development of low energy input PAMFCs. This is because current algae production systems have energy inputs similar to the energy present in the outcoming valuable products.

A comparison of operational remote sensing-based models for estimating crop evapotranspiration

USDA-ARS?s Scientific Manuscript database

The integration of remotely sensed data into models of actual evapotranspiration has allowed for the estimation of water consumption across agricultural regions. Two modeling approaches have been successfully applied. The first approach computes a surface energy balance using the radiometric surface...

A Thermal-based Two-Source Energy Balance Model for Estimating Evapotranspiration over Complex Canopies

USDA-ARS?s Scientific Manuscript database

Land surface temperature (LST) provides valuable information for quantifying root-zone water availability, evapotranspiration (ET) and crop condition as well as providing useful information for constraining prognostic land surface models. This presentation describes a robust but relatively simple LS...

Modeling and Synthesis Methods for Retrofit Design of Submarine Actuation Systems. Energy Storage for Electric Actuators

DTIC Science & Technology

2011-12-15

for Retrofit Design of Submarine Actuation Systems 5b. GRANT NUMBER Energy Storage for Electric Actuators NOOO 14-08-1-0424 5c. PROGRAM ELEMENT...are used to derive power and energy storage requirements for control surface actuation during extreme submarine maneuvers, such as emergency...and for initially sizing system components. 15. SUBJECT TERMS Submarines, electromagnetic actuators, energy storage, simulation-based design

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

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

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M., E-mail: roverney@u.washington.edu

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO{sub 2}) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS{sub 2}) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called “intrinsic friction analysis” (IFA) provided direct access to the Hamaker constants for HOPG and MoS{sub 2}, as well as the control sample, calcium fluoride (CaF{sub 2}). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with largermore » scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.« less

Silicon Nanoparticles with Surface Nitrogen: 90% Quantum Yield with Narrow Luminescence Bandwidth and the Ligand Structure Based Energy Law.

PubMed

Li, Qi; Luo, Tian-Yi; Zhou, Meng; Abroshan, Hadi; Huang, Jingchun; Kim, Hyung J; Rosi, Nathaniel L; Shao, Zhengzhong; Jin, Rongchao

2016-09-27

Silicon nanoparticles (NPs) have been widely accepted as an alternative material for typical quantum dots and commercial organic dyes in light-emitting and bioimaging applications owing to silicon's intrinsic merits of least toxicity, low cost, and high abundance. However, to date, how to improve Si nanoparticle photoluminescence (PL) performance (such as ultrahigh quantum yield, sharp emission peak, high stability) is still a major issue. Herein, we report surface nitrogen-capped Si NPs with PL quantum yield up to 90% and narrow PL bandwidth (full width at half-maximum (fwhm) ≈ 40 nm), which can compete with commercial dyes and typical quantum dots. Comprehensive studies have been conducted to unveil the influence of particle size, structure, and amount of surface ligand on the PL of Si NPs. Especially, a general ligand-structure-based PL energy law for surface nitrogen-capped Si NPs is identified in both experimental and theoretical analyses, and the underlying PL mechanisms are further discussed.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy

NASA Astrophysics Data System (ADS)

Krajina, Brad A.; Kocherlakota, Lakshmi S.; Overney, René M.

2014-10-01

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Direct determination of the local Hamaker constant of inorganic surfaces based on scanning force microscopy.

PubMed

Krajina, Brad A; Kocherlakota, Lakshmi S; Overney, René M

2014-10-28

The energetics involved in the bonding fluctuations between nanometer-sized silicon dioxide (SiO2) probes and highly oriented pyrolytic graphite (HOPG) and molybdenum disulfide (MoS2) could be quantified directly and locally on the submicron scale via a time-temperature superposition analysis of the lateral forces between scanning force microscopy silicon dioxide probes and inorganic sample surfaces. The so-called "intrinsic friction analysis" (IFA) provided direct access to the Hamaker constants for HOPG and MoS2, as well as the control sample, calcium fluoride (CaF2). The use of scanning probe enables nanoscopic analysis of bonding fluctuations, thereby overcoming challenges associated with larger scale inhomogeneity and surface roughness common to conventional techniques used to determine surface free energies and dielectric properties. A complementary numerical analysis based on optical and electron energy loss spectroscopy and the Lifshitz quantum electrodynamic theory of van der Waals interactions is provided and confirms quantitatively the IFA results.

Influence of Surface Energy on Organic Alloy Formation in Ternary Blend Solar Cells Based on Two Donor Polymers.

PubMed

Gobalasingham, Nemal S; Noh, Sangtaik; Howard, Jenna B; Thompson, Barry C

2016-10-05

The compositional dependence of the open-circuit voltage (V oc ) in ternary blend bulk heterojunction (BHJ) solar cells is correlated with the miscibility of polymers, which may be influenced by a number of attributes, including crystallinity, the random copolymer effect, or surface energy. Four ternary blend systems featuring poly(3-hexylthiophene-co-3-(2-ethylhexyl)thiophene) (P3HT 75 -co-EHT 25 ), poly(3-hexylthiophene-co-(hexyl-3-carboxylate)), herein referred to as poly(3-hexylthiophene-co-3-hexylesterthiophene) (P3HT 50 -co-3HET 50 ), poly(3-hexylthiophene-thiophene-diketopyrrolopyrrole) (P3HTT-DPP-10%), and an analog of P3HTT-DPP-10% with 40% of 3-hexylthiophene exchanged for 2-(2-methoxyethoxy)ethylthiophen-2-yl (3MEO-T) (featuring an electronically decoupled oligoether side-chain), referred to as P3HTTDPP-MEO40%, are explored in this work. All four polymers are semicrystalline and rich in rr-P3HT content and perform well in binary devices with PC 61 BM. Except for P3HTTDPP-MEO40%, all polymers exhibit similar surface energies (∼21-22 mN/m). P3HTTDPP-MEO40% exhibits an elevated surface energy of around 26 mN/m. As a result, despite the similar optoelectronic properties and binary solar cell performance of P3HTTDPP-MEO40% compared to P3HTT-DPP-10%, the former exhibits a pinned V oc in two different sets of ternary blend devices. This is a stark contrast to previous rr-P3HT-based systems and demonstrates that surface energy, and its influence on miscibility, plays a critical role in the formation of organic alloys and can supersede the influence of crystallinity, the random copolymer effect, similar backbone structures, and HOMO/LUMO considerations. Therefore, we confirm surface energy compatibility as a figure-of-merit for predicting the compositional dependence of the V oc in ternary blend solar cells and highlight the importance of polymer miscibility in organic alloy formation.

Global shortwave energy budget at the earth's surface from ERBE observations

NASA Technical Reports Server (NTRS)

Breon, Francois-Marie; Frouin, Robert

1994-01-01

A method is proposed to compute the net solar (shortwave) irradiance at the earth's surface from Earth Radiation Budget Experiment (ERBE) data in the S4 format. The S4 data are monthly averaged broadband planetary albedo collected at selected times during the day. Net surface shortwave irradiance is obtained from the shortwave irradiance incident at the top of the atmosphere (known) by subtracting both the shortwave energy flux reflected by the earth-atmosphere system (measured) and the energy flux absorbed by the atmosphere (modeled). Precalculated atmospheric- and surface-dependent functions that characterize scattering and absorption in the atmosphere are used, which makes the method easily applicable and computationally efficient. Four surface types are distinguished, namely, ocean, vegetation, desert, and snow/ice. Over the tropical Pacific Ocean, the estimates based on ERBE data compare well with those obtained from International Satellite Cloud Climatology Project (ISCCP) B3 data. For the 9 months analyzed the linear correlation coefficient and the standard difference between the two datasets are 0.95 and 14 W/sq m (about 6% of the average shortwave irradiance), respectively, and the bias is 15 W/sq m (higher ERBE values). The bias, a strong function of ISCCP satellite viewing zenith angle, is mostly in the ISCCP-based estimates. Over snow/ice, vegetation, and desert no comparison is made with other satellite-based estimates, but theoretical calculations using the discrete ordinate method suggest that over highly reflective surfaces (snow/ice, desert) the model, which accounts crudely for multiple reflection between the surface and clouds, may substantially overestimate the absorbed solar energy flux at the surface, especially when clouds are optically thick. The monthly surface shortwave irradiance fields produced for 1986 exhibit the main features characteristic of the earth's climate. As found in other studies, our values are generally higher than Esbensen and Kushnir's by as much as 80 W/sq m in the tropical oceans. A cloud parameter, defined as the difference between clear-sky and actual irradiances normalized to top-of-atmosphere clear-sky irradiance, is also examined. This parameter, minimally affected by sun zenith angle, is higher in the midlatitude regions of storm tracks than in the intertropical convergence zone (ITCZ), suggesting that, on average, the higher cloud coverage in midlatitudes is more effective at reducing surface shortwave irradiance than opaque, convective, yet sparser clouds in the ITCZ. Surface albedo estimates are realistic, generally not exceeding 0.06 in the ocean, as high as 0.9 in polar regions, and reaching 0.5 in the Sahara and Arabian deserts.

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.

The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study.

PubMed

Hongo, Kenta; Cuong, Nguyen Thanh; Maezono, Ryo

2013-02-12

We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)-thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.

Microbial surface displayed enzymes based biofuel cell utilizing degradation products of lignocellulosic biomass for direct electrical energy.

PubMed

Fan, Shuqin; Hou, Chuantao; Liang, Bo; Feng, Ruirui; Liu, Aihua

2015-09-01

In this work, a bacterial surface displaying enzyme based two-compartment biofuel cell for the direct electrical energy conversion from degradation products of lignocellulosic biomass is reported. Considering that the main degradation products of the lignocellulose are glucose and xylose, xylose dehydrogenase (XDH) displayed bacteria (XDH-bacteria) and glucose dehydrogenase (GDH) displayed bacteria (GDH-bacteria) were used as anode catalysts in anode chamber with methylene blue as electron transfer mediator. While the cathode chamber was constructed with laccase/multi-walled-carbon nanotube/glassy-carbon-electrode. XDH-bacteria exhibited 1.75 times higher catalytic efficiency than GDH-bacteria. This assembled enzymatic fuel cell exhibited a high open-circuit potential of 0.80 V, acceptable stability and energy conversion efficiency. Moreover, the maximum power density of the cell could reach 53 μW cm(-2) when fueled with degradation products of corn stalk. Thus, this finding holds great potential to directly convert degradation products of biomass into electrical energy. Copyright © 2015 Elsevier Ltd. All rights reserved.

A low-cost, high-efficiency and high-flexibility surface modification technology for a black bisphenol A polycarbonate board

NASA Astrophysics Data System (ADS)

Wang, Suhuan; Liu, Jianguo; Lv, Ming; Zeng, Xiaoyan

2014-09-01

In this paper, a low-cost, high-efficiency and high-flexibility surface modification technology for polymer materials was achieved at high laser scanning speeds (600-1000 mm s-1) and using an all-solid state, Q-switched, high-average power, and nanosecond pulse ultraviolet (355 nm wavelength) laser. During the surface modification of a very important engineering plastic, i.e., black bisphenol A polycarbonate (BAPC) board, it was found that different laser parameters (e.g., laser fluence and pulse frequency) were able to result in different surface microstructures (e.g., many tiny protuberances or a porous microstructure with periodical V-type grooves). After the modification, although the total relative content of the oxygen-containing groups (e.g., Csbnd O and COO-) on the BAPC surface increased, however, the special microstructures played a deciding role in the surface properties (e.g., contact angle and surface energy) of the BAPC. The change trend of the water contact angle on the BAPC surface was with an obvious increase, that of the diiodomethane contact angle was with a most decrease, and that of the ethylene glycol contact angle was between the above two. It showed that the wetting properties of the three liquids on the modified BAPC surface were different. Basing on the measurements of the contact angles of the three liquids, and according to the Young equation and the Lifshitz van der Waals and Lewis acid-base theory, the BAPC surface energy after the modification was calculated. The results were that, in a broad range of laser fluences, pulse frequencies and scanning speeds, the surface energy had a significant increase (e.g., from the original of about 44 mJ m-2 to the maximum of about 70 mJ m-2), and the higher the laser pulse frequency, the more significant the increase. This would be very advantageous to fabricate the high-quality micro-devices and micro-systems on the modified surface.

Optimizing ultrathin Ag films for high performance oxide-metal-oxide flexible transparent electrodes through surface energy modulation and template-stripping procedures

PubMed Central

Yang, Xi; Gao, Pingqi; Yang, Zhenhai; Zhu, Juye; Huang, Feng; Ye, Jichun

2017-01-01

Among new flexible transparent conductive electrode (TCE) candidates, ultrathin Ag film (UTAF) is attractive for its extremely low resistance and relatively high transparency. However, the performances of UTAF based TCEs critically depend on the threshold thickness for growth of continuous Ag films and the film morphologies. Here, we demonstrate that these two parameters could be strongly altered through the modulation of substrate surface energy. By minimizing the surface energy difference between the Ag film and substrate, a 9 nm UTAF with a sheet resistance down to 6.9 Ω sq−1 can be obtained using an electron-beam evaporation process. The resultant UTAF is completely continuous and exhibits smoother morphologies and smaller optical absorbances in comparison to the counterpart of granular-type Ag film at the same thickness without surface modulation. Template-stripping procedure is further developed to transfer the UTAFs to flexible polymer matrixes and construct Al2O3/Ag/MoOx (AAM) electrodes with excellent surface morphology as well as optical and electronic characteristics, including a root-mean-square roughness below 0.21 nm, a transparency up to 93.85% at 550 nm and a sheet resistance as low as 7.39 Ω sq−1. These AAM based electrodes also show superiority in mechanical robustness, thermal oxidation stability and shape memory property. PMID:28291229

Interfacial Surgery Determination of Succinonitrile and Succinonitrile-Acetone Alloy Using Surface Light Scattering Spectrometer

NASA Technical Reports Server (NTRS)

Tin, Padetha; Frate, David T.; deGroh, Henry C., III

2001-01-01

The objectives of this ground based research is to measure the liquid/vapor interfacial surface energies of succinonitrile (SCN) and alloys of succinonitrile and acetone using Surface Light Scattering Spectrometer. Liquid/vapor interfacial energy measurements will be made near and above the melting point and are the primary goal of this proposal. A measurement of viscosity also results from the Surface Light Scattering technique employed. Interfacial free energies between the phases enters into many analysis of phase transformation and flow, including nucleation, dendritic growth, interface stability, Ostwald ripening, and Marangoni flow. Succirionitrile (SCN) is useful as a model for the study of metal solidification, although it is an organic material, it has a BCC crystal structure and solidifies dendriticly like a metal. It is also transparent and has a low melting point (58.08 C). Succinonitrile has been and is being used extensively in NASAs Microgravity Materials Science and Fluid Physics programs and as well as in several ground-based and microgravity studies including the Isothermal Dendritic Growth Experiment (IDGE) due to Glicksman and coworkers and subsequently in several theoretical and numerical studies of dendritic growth. Previous measurements of succinonitrile (SCN) and alloys of succinonitrile and acetone surface tensions are extremely limited. We believe the data sought through this proposal have significant basic physical property data value and thus the work proposed will provide needed data in support of NASAs Microgravity program research.

Optimizing ultrathin Ag films for high performance oxide-metal-oxide flexible transparent electrodes through surface energy modulation and template-stripping procedures

NASA Astrophysics Data System (ADS)

Yang, Xi; Gao, Pingqi; Yang, Zhenhai; Zhu, Juye; Huang, Feng; Ye, Jichun

2017-03-01

Among new flexible transparent conductive electrode (TCE) candidates, ultrathin Ag film (UTAF) is attractive for its extremely low resistance and relatively high transparency. However, the performances of UTAF based TCEs critically depend on the threshold thickness for growth of continuous Ag films and the film morphologies. Here, we demonstrate that these two parameters could be strongly altered through the modulation of substrate surface energy. By minimizing the surface energy difference between the Ag film and substrate, a 9 nm UTAF with a sheet resistance down to 6.9 Ω sq-1 can be obtained using an electron-beam evaporation process. The resultant UTAF is completely continuous and exhibits smoother morphologies and smaller optical absorbances in comparison to the counterpart of granular-type Ag film at the same thickness without surface modulation. Template-stripping procedure is further developed to transfer the UTAFs to flexible polymer matrixes and construct Al2O3/Ag/MoOx (AAM) electrodes with excellent surface morphology as well as optical and electronic characteristics, including a root-mean-square roughness below 0.21 nm, a transparency up to 93.85% at 550 nm and a sheet resistance as low as 7.39 Ω sq-1. These AAM based electrodes also show superiority in mechanical robustness, thermal oxidation stability and shape memory property.

A generic double-curvature piezoelectric shell energy harvester: Linear/nonlinear theory and applications

NASA Astrophysics Data System (ADS)

Zhang, X. F.; Hu, S. D.; Tzou, H. S.

2014-12-01

Converting vibration energy to useful electric energy has attracted much attention in recent years. Based on the electromechanical coupling of piezoelectricity, distributed piezoelectric zero-curvature type (e.g., beams and plates) energy harvesters have been proposed and evaluated. The objective of this study is to develop a generic linear and nonlinear piezoelectric shell energy harvesting theory based on a double-curvature shell. The generic piezoelectric shell energy harvester consists of an elastic double-curvature shell and piezoelectric patches laminated on its surface(s). With a current model in the closed-circuit condition, output voltages and energies across a resistive load are evaluated when the shell is subjected to harmonic excitations. Steady-state voltage and power outputs across the resistive load are calculated at resonance for each shell mode. The piezoelectric shell energy harvesting mechanism can be simplified to shell (e.g., cylindrical, conical, spherical, paraboloidal, etc.) and non-shell (beam, plate, ring, arch, etc.) distributed harvesters using two Lamé parameters and two curvature radii of the selected harvester geometry. To demonstrate the utility and simplification procedures, the generic linear/nonlinear shell energy harvester mechanism is simplified to three specific structures, i.e., a cantilever beam case, a circular ring case and a conical shell case. Results show the versatility of the generic linear/nonlinear shell energy harvesting mechanism and the validity of the simplification procedures.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster.

PubMed

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S

2017-05-28

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au 147 ), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au 147 , and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au 147 is performed, and it is concluded that Au 147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster

NASA Astrophysics Data System (ADS)

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S.

2017-05-01

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au147), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au147, and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au147 is performed, and it is concluded that Au147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

First-Principles Thermodynamics Study of Spinel MgAl 2 O 4 Surface Stability

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

Cai, Qiuxia; Wang, Jian-guo; Wang, Yong

The surface stability of all possible terminations for three low-index (111, 110, 100) structures of the spinel MgAl2O4 has been studied using first-principles based thermodynamic approach. The surface Gibbs free energy results indicate that the 100_AlO2 termination is the most stable surface structure under ultra-high vacuum at T=1100 K regardless of Al-poor or Al-rich environment. With increasing oxygen pressure, the 111_O2(Al) termination becomes the most stable surface in the Al-rich environment. The oxygen vacancy formation is thermodynamically favorable over the 100_AlO2, 111_O2(Al) and the (111) structure with Mg/O connected terminations. On the basis of surface Gibbs free energies for bothmore » perfect and defective surface terminations, the 100_AlO2 and 111_O2(Al) are the most dominant surfaces in Al-rich environment under atmospheric condition. This is also consistent with our previously reported experimental observation. This work was supported by a Laboratory Directed Research and Development (LDRD) project of the Pacific Northwest National Laboratory (PNNL). The computing time was granted by the National Energy Research Scientific Computing Center (NERSC). Part of computing time was also granted by a scientific theme user proposal in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), which is a U.S. Department of Energy national scientific user facility located at PNNL in Richland, Washington.« less

Energy pumping analysis of skating motion in a half pipe and on a level surface

NASA Astrophysics Data System (ADS)

Feng, Z. C.; Xin, Ming

2015-01-01

In this paper, an energy pumping mechanism for locomotion is analysed. The pumping is accomplished by exerting forces perpendicular to the direction of motion. The paper attempts to demonstrate an interesting application of the classical mechanics to two sporting events: a person skating in a half pipe and a person travelling on a level surface on a skateboard. The equations of motion based on simplified mechanical models are derived using the Lagrange mechanics. The energy-pumping phenomenon is revealed through numerical simulations with simple pumping actions. The result presented in this paper can be used as an interesting class project in undergraduate mechanics or physics courses. It also motivates potential new applications of energy pumping in many engineering fields.

Advanced Heat/Mass Exchanger Technology for Geothermal and Solar Renewable Energy Systems

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

Greiner, Miles; Childress, Amy; Hiibel, Sage

2014-12-16

Northern Nevada has abundant geothermal and solar energy resources, and these renewable energy sources provide an ample opportunity to produce economically viable power. Heat/mass exchangers are essential components to any energy conversion system. Improvements in the heat/mass exchange process will lead to smaller, less costly (more efficient) systems. There is an emerging heat transfer technology, based on micro/nano/molecular-scale surface science that can be applied to heat/mass exchanger design. The objective is to develop and characterize unique coating materials, surface configurations and membranes capable of accommodating a 10-fold increase in heat/mass exchanger performance via phase change processes (boiling, condensation, etc.) andmore » single phase convective heat/mass transfer.« less

Investigation of wind turbine effects on Evapotranspiration using surface energy balance model based on satellite-derived data

NASA Astrophysics Data System (ADS)

hassanpour Adeh, E.; Higgins, C. W.

2014-12-01

Wind turbines have been introduced as an energy source that does not require a large expenditure of water. However, recent simulation results indicate that wind turbines increase evaporation rates from the nearby land. In this research the effect of wind energy on irrigated agriculture is determined using a Surface Energy Balance Algorithm (SEBAL) on Landsat data spanning a 30 year interval. The analysis allows the characterization of evapotranspiration (ET) before and after wind turbine installations. The time history of ET from Landsat data will be presented for several major wind farms across the US. These data will be used to determine the impact on water demand due to presence of wind turbines.

Electrochemical energy storage in montmorillonite K10 clay based composite as supercapacitor using ionic liquid electrolyte.

PubMed

Maiti, Sandipan; Pramanik, Atin; Chattopadhyay, Shreyasi; De, Goutam; Mahanty, Sourindra

2016-02-15

Exploring new electrode materials is the key to realize high performance energy storage devices for effective utilization of renewable energy. Natural clays with layered structure and high surface area are prospective materials for electrical double layer capacitors (EDLC). In this work, a novel hybrid composite based on acid-leached montmorillonite (K10), multi-walled carbon nanotube (MWCNT) and manganese dioxide (MnO2) was prepared and its electrochemical properties were investigated by fabricating two-electrode asymmetric supercapacitor cells against activated carbon (AC) using 1.0M tetraethylammonium tetrafluroborate (Et4NBF4) in acetonitrile (AN) as electrolyte. The asymmetric supercapacitors, capable of operating in a wide potential window of 0.0-2.7V, showed a high energy density of 171Whkg(-1) at a power density of ∼1.98kWkg(-1). Such high EDLC performance could possibly be linked to the acid-base interaction of K10 through its surface hydroxyl groups with the tetraethylammonium cation [(C2H5)4N(+) or TEA(+)] of the ionic liquid electrolyte. Even at a very high power density of 96.4kWkg(-1), the cells could still deliver an energy density of 91.1Whkg(-1) exhibiting an outstanding rate capability. The present study demonstrates for the first time, the excellent potential of clay-based composites for high power energy storage device applications. Copyright © 2015 Elsevier Inc. All rights reserved.

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions

NASA Astrophysics Data System (ADS)

Ziegler, Benjamin; Rauhut, Guntram

2016-03-01

The transformation of multi-dimensional potential energy surfaces (PESs) from a grid-based multimode representation to an analytical one is a standard procedure in quantum chemical programs. Within the framework of linear least squares fitting, a simple and highly efficient algorithm is presented, which relies on a direct product representation of the PES and a repeated use of Kronecker products. It shows the same scalings in computational cost and memory requirements as the potfit approach. In comparison to customary linear least squares fitting algorithms, this corresponds to a speed-up and memory saving by several orders of magnitude. Different fitting bases are tested, namely, polynomials, B-splines, and distributed Gaussians. Benchmark calculations are provided for the PESs of a set of small molecules.

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions.

PubMed

Ziegler, Benjamin; Rauhut, Guntram

2016-03-21

The transformation of multi-dimensional potential energy surfaces (PESs) from a grid-based multimode representation to an analytical one is a standard procedure in quantum chemical programs. Within the framework of linear least squares fitting, a simple and highly efficient algorithm is presented, which relies on a direct product representation of the PES and a repeated use of Kronecker products. It shows the same scalings in computational cost and memory requirements as the potfit approach. In comparison to customary linear least squares fitting algorithms, this corresponds to a speed-up and memory saving by several orders of magnitude. Different fitting bases are tested, namely, polynomials, B-splines, and distributed Gaussians. Benchmark calculations are provided for the PESs of a set of small molecules.

Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes

DOE PAGES

Liu, Yuanyue; Xiao, Hai; Goddard, III, William A.

2016-11-22

Two-dimensional (2D) metal carbides and nitrides, called MXenes, have attracted great interest for applications such as energy storage. Here we demonstrate their potential as Schottky-barrier-free metal contacts to 2D semiconductors, providing a solution to the contact-resistance problem in 2D electronics. Based on first principles calculations, we find that the surface chemistry strongly affects the Fermi level of MXenes: O termination always increases the work function with respect to that of bare surface, OH always decreases it, while F exhibits either trend depending on the specific material. This phenomenon originates from the effect of surface dipoles, which together with the weakmore » Fermi level pinning, enable Schottky-barrier-free hole (or electron) injection into 2D semiconductors through van der Waals junctions with some of the O-terminated (or all the OH-terminated) MXenes. Furthermore, we suggest synthetic routes to control the surface terminations based on the calculated formation energies. Finally, this study enhances the understanding of the correlation between surface chemistry and electronic/transport properties of 2D materials, and also gives practical predictions for improving 2D electronics.« less

Climate changes impact the surface albedo of a forest ecosystem based on MODIS satellite data

NASA Astrophysics Data System (ADS)

Zoran, M. A.; Nemuc, A. V.

2007-10-01

Surface albedo is one of the most important biophysical parameter responsible for energy balance control and the surface temperature and boundary-layer structure of the atmosphere. Forest land surface albedo is also highly variable temporally showing both diurnal as well as seasonal variations. In forest systems, albedo controls the microclimate conditions which affects ecosystem physical, physiological, and biogeochemical processes such as energy balance, evapotranspiration, photosynthesis. Due to anthropogenic and natural factors, land cover and land use changes result is the land surfaces albedo change. The main aim of this paper is to investigate the albedo patterns due to the impact of atmospheric pollution and climate variations of a forest ecosystem Branesti-Cernica, placed to the North-East of Bucharest city, Romania based on satellite Landsat ETM+, IKONOS and MODIS data and climate station observations. Our study focuses on 3 years of data (2003-2005), each of which had a different climatic regime. As the physical climate system is very sensitive to surface albedo, forest ecosystems could significantly feedback to the projected climate change modeling scenarios through albedo changes. The results of this research have a number of applications in weather forecasting, climate change, and forest ecosystem studies.

Fabrication of superhydrophobic surfaces based on ZnO-PDMS nanocomposite coatings and study of its wetting behaviour

NASA Astrophysics Data System (ADS)

Chakradhar, R. P. S.; Kumar, V. Dinesh; Rao, J. L.; Basu, Bharathibai J.

2011-08-01

Superhydrophobic surfaces based on ZnO-PDMS nanocomposite coatings are demonstrated by a simple, facile, time-saving, wet chemical route. ZnO nanopowders with average particle size of 14 nm were synthesized by a low temperature solution combustion method. Powder X-ray diffraction results confirm that the nanopowders exhibit hexagonal wurtzite structure and belong to space group P63 mc. Field emission scanning electron micrographs reveal that the nanoparticles are connected to each other to make large network systems consisting of hierarchical structure. The as formed ZnO coating exhibits wetting behaviour with Water Contact Angle (WCA) of ˜108°, however on modification with polydimethylsiloxane (PDMS), it transforms to superhydrophobic surface with measured contact and sliding angles for water at 155° and less than 5° respectively. The surface properties such as surface free energy ( γp), interfacial free energy ( γpw), and the adhesive work ( Wpw) were evaluated. Electron paramagnetic resonance (EPR) studies on superhydrophobic coatings revealed that the surface defects play a major role on the wetting behaviour. Advantages of the present method include the cheap and fluorine-free raw materials, environmentally benign solvents, and feasibility for applying on large area of different substrates.

The relevance of rooftops: Analyzing the microscale surface energy balance in the Chicago region

NASA Astrophysics Data System (ADS)

Khosla, Radhika

Spatial structure in climate variables often exist over very short length scales within an urban area, and this structure is a result of various site-specific features. In order to analyze the seasonal and diurnal energy flows that take place at a microclimatic surface, this work develops a semi-empirical energy balance model. For this, radiation fluxes and meteorological measurements are determined by direct observation; sensible heat and latent heat fluxes by parameterizations; and the heat storage flux by a 1-D mechanistic model that allows analysis of the temperature profile and heat storage within an underlying slab. Two sites receive detailed study: an anthropogenic site, being a University of Chicago building rooftop, and a natural site, outside Chicago in the open country. Two identical sets of instruments record measurements contemporaneously from these locations during June-November 2007, the entire period for which analyses are carried out. The study yields seasonal trends in surface temperature, surface-to-air temperature contrast and net radiation. At both sites, a temporal hysteresis between net radiation and heat storage flux indicates that surplus energy absorbed during daylight is released to the atmosphere later in the evening. The surface energy balance model responds well to site specific features for both locations. An analysis of the surface energy balance shows that the flux of sensible heat is the largest non-radiative contributor to the roof's surface cooling, while the flux of latent heat (also referred to as evaporative cooling) is the largest heat sink for the soil layer. In the latter part of the study, the surface energy balance model is upgraded by adding the capability to compute changes in surface temperature and non-radiative fluxes for any specified set of thermal and reflective roof properties. The results of this analysis allow an examination of the relationship between the roof temperature, the heat flux entering the building interior through the roof, and the physical properties of the surface. These results hold particular relevance for urban heat island mitigation strategies. Based on the results of this work, recommendations are proposed for widespread adoption of various techniques that enhance building energy efficiency (particularly targeting rooftops), mitigate the negative impacts of the urban heat island, and overcome the current barriers to transforming the market.

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.

First-principles atomistic Wulff constructions for an equilibrium rutile TiO2 shape modeling

NASA Astrophysics Data System (ADS)

Jiang, Fengzhou; Yang, Lei; Zhou, Dali; He, Gang; Zhou, Jiabei; Wang, Fanhou; Chen, Zhi-Gang

2018-04-01

Identifying the exposed surfaces of rutile TiO2 crystal is crucial for its industry application and surface engineering. In this study, the shape of the rutile TiO2 was constructed by applying equilibrium thermodynamics of TiO2 crystals via first-principles density functional theory (DFT) and Wulff principles. From the DFT calculations, the surface energies of six low-index stoichiometric facets of TiO2 are determined after the calibrations of crystal structure. And then, combined surface energy calculations and Wulff principles, a geometric model of equilibrium rutile TiO2 is built up, which is coherent with the typical morphology of fully-developed equilibrium TiO2 crystal. This study provides fundamental theoretical guidance for the surface analysis and surface modification of the rutile TiO2-based materials from experimental research to industry manufacturing.

Analysis of Surface and Bulk Behavior in Ni-Pd Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Rondald D.

2003-01-01

The most salient features of the surface structure and bulk behavior of Ni-Pd alloys have been studied using the BFS method for alloys. Large-scale atomistic simulations were performed to investigate surface segregation profiles as a function of temperature, crystal face, and composition. Pd enrichment of the first layer was observed in (111) and (100) surfaces, and enrichment of the top two layers occurred for (110) surfaces. In all cases, the segregation profile shows alternate planes enriched and depleted in Pd. In addition, the phase structure of bulk Ni-Pd alloys as a function of temperature and composition was studied. A weak ordering tendency was observed at low temperatures, which helps explain the compositional oscillations in the segregation profiles. Finally, based on atom-by-atom static energy calculations, a comprehensive explanation for the observed surface and bulk features will be presented in terms of competing chemical and strain energy effects.

Spectroscopy of reflection-asymmetric nuclei with relativistic energy density functionals

NASA Astrophysics Data System (ADS)

Xia, S. Y.; Tao, H.; Lu, Y.; Li, Z. P.; Nikšić, T.; Vretenar, D.

2017-11-01

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and transition rates in 14 isotopic chains: Xe, Ba, Ce, Nd, Sm, Gd, Rn, Ra, Th, U, Pu, Cm, Cf, and Fm, are systematically analyzed using a theoretical framework based on a quadrupole-octupole collective Hamiltonian (QOCH), with parameters determined by constrained reflection-asymmetric and axially symmetric relativistic mean-field calculations. The microscopic QOCH model based on the PC-PK1 energy density functional and δ -interaction pairing is shown to accurately describe the empirical trend of low-energy quadrupole and octupole collective states, and predicted spectroscopic properties are consistent with recent microscopic calculations based on both relativistic and nonrelativistic energy density functionals. Low-energy negative-parity bands, average octupole deformations, and transition rates show evidence for octupole collectivity in both mass regions, for which a microscopic mechanism is discussed in terms of evolution of single-nucleon orbitals with deformation.

AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

PubMed Central

Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

2011-01-01

In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

A nuclear fragmentation energy deposition model

NASA Technical Reports Server (NTRS)

Ngo, D. M.; Wilson, J. W.; Fogarty, T. N.; Buck, W. W.; Townsend, L. W. (Principal Investigator)

1991-01-01

A formalism for target fragment transport is presented with application to energy loss spectra in thin silicon devices. A nuclear data base is recommended that agrees well with the measurements of McNulty et al. using surface barrier detectors. High-energy events observed by McNulty et al., which are not predicted by intranuclear cascade models, are well represented by the present work.

Impact of surface strain on the spin dynamics of deposited Co nanowires

NASA Astrophysics Data System (ADS)

Polyakov, O. P.; Korobova, J. G.; Stepanyuk, O. V.; Bazhanov, D. I.

2017-01-01

Tailoring the magnetic properties at atomic-scale is essential in the engineering of modern spintronics devices. One of the main concerns in the novel nanostructured materials design is the decrease of the paid energy in the way of functioning, but allowing to switch between different magnetic states with a relative low-cost energy at the same time. Magnetic anisotropy (MA) energy defines the stability of a spin in the preferred direction and is a fundamental variable in magnetization switching processes. Transition-metal wires are known to develop large, stable spin and orbital magnetic moments together with MA energies that are orders of magnitude larger than in the corresponding solids. Different ways of controlling the MA have been exploited such as alloying, surface charging, and external electrical fields. Here we investigate from a first-principle approach together with dynamic calculations, the surface strain driven mechanism to tune the magnetic properties of deposited nanowires. We consider as a prototype system, the monoatomic Co wires deposited on strained Pt(111) and Au(111) surfaces. Our first-principles calculations reveal a monotonic increase/decrease of MA energy under compressive/tensile strain in supported Co wire. Moreover, the spin dynamics studies based on solving the Landau-Lifshitz-Gilbert equation show that the induced surface-strain leads to a substantial decrease of the required external magnetic field magnitude for magnetization switching in Co wire.

Hydrogenated amorphous silicon coatings may modulate gingival cell response

NASA Astrophysics Data System (ADS)

Mussano, F.; Genova, T.; Laurenti, M.; Munaron, L.; Pirri, C. F.; Rivolo, P.; Carossa, S.; Mandracci, P.

2018-04-01

Silicon-based materials present a high potential for dental implant applications, since silicon has been proven necessary for the correct bone formation in animals and humans. Notably, the addition of silicon is effective to enhance the bioactivity of hydroxyapatite and other biomaterials. The present work aims to expand the knowledge of the role exerted by hydrogen in the biological interaction of silicon-based materials, comparing two hydrogenated amorphous silicon coatings, with different hydrogen content, as means to enhance soft tissue cell adhesion. To accomplish this task, the films were produced by plasma enhanced chemical vapor deposition (PECVD) on titanium substrates and their surface composition and hydrogen content were analyzed by means of X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectrophotometry (FTIR) respectively. The surface energy and roughness were measured through optical contact angle analysis (OCA) and high-resolution mechanical profilometry respectively. Coated surfaces showed a slightly lower roughness, compared to bare titanium samples, regardless of the hydrogen content. The early cell responses of human keratinocytes and fibroblasts were tested on the above mentioned surface modifications, in terms of cell adhesion, viability and morphometrical assessment. Films with lower hydrogen content were endowed with a surface energy comparable to the titanium surfaces. Films with higher hydrogen incorporation displayed a lower surface oxidation and a considerably lower surface energy, compared to the less hydrogenated samples. As regards mean cell area and focal adhesion density, both a-Si coatings influenced fibroblasts, but had no significant effects on keratinocytes. On the contrary, hydrogen-rich films increased manifolds the adhesion and viability of keratinocytes, but not of fibroblasts, suggesting a selective biological effect on these cells.

Spatiotemporal variability of water and energy fluxes: TERENO- prealpine hydrometeorological data analysis and inverse modeling with GEOtop and PEST

NASA Astrophysics Data System (ADS)

Soltani, M.; Kunstmann, H.; Laux, P.; Mauder, M.

2016-12-01

In mountainous and prealpine regions echohydrological processes exhibit rapid changes within short distances due to the complex orography and strong elevation gradients. Water- and energy fluxes between the land surface and the atmosphere are crucial drivers for nearly all ecosystem processes. The aim of this research is to analyze the variability of surface water- and energy fluxes by both comprehensive observational hydrometeorological data analysis and process-based high resolution hydrological modeling for a mountainous and prealpine region in Germany. We particularly focus on the closure of the observed energy balance and on the added value of energy flux observations for parameter estimation in our hydrological model (GEOtop) by inverse modeling using PEST. Our study area is the catchment of the river Rott (55 km2), being part of the TERENO prealpine observatory in Southern Germany, and we focus particularly on the observations during the summer episode May to July 2013. We present the coupling of GEOtop and the parameter estimation tool PEST, which is based on the Gauss-Marquardt-Levenberg method, a gradient-based nonlinear parameter estimation algorithm. Estimation of the surface energy partitioning during the data analysis process revealed that the latent heat flux was considered as the main consumer of available energy. The relative imbalance was largest during nocturnal periods. An energy imbalance was observed at the eddy-covariance site Fendt due to either underestimated turbulent fluxes or overestimated available energy. The calculation of the simulated energy and water balances for the entire catchment indicated that 78% of net radiation leaves the catchment as latent heat flux, 17% as sensible heat, and 5% enters the soil in the form of soil heat flux. 45% of the catchment aggregated precipitation leaves the catchment as discharge and 55% as evaporation. Using the developed GEOtop-PEST interface, the hydrological model is calibrated by comparing simulated and observed discharge, soil moisture and -temperature, sensible-, latent-, and soil heat fluxes. A reasonable quality of fit could be achieved. Uncertainty- and covariance analyses are performed, allowing the derivation of confidence intervals for all estimated parameters.

Scattering of low-energetic atoms and molecules from a boron-doped CVD diamond surface

NASA Astrophysics Data System (ADS)

Allenbach, M.; Neuland, M. B.; Riedo, A.; Wurz, P.

2018-01-01

For the detection of low energetic neutral atoms for the remote sensing of space plasmas, charge state conversion surfaces are used to ionize the neutrals for their subsequent measurement. We investigated a boron-doped Chemical Vapor Deposition (CVD) diamond sample for its suitability to serve as a conversion surface on future space missions, such as NASA's Interstellar Mapping and Acceleration Probe. For H and O atoms incident on conversion surface with energies ranging from 195 to 1000 eV and impact angles from 6° to 15° we measured the angular scattering distributions and the ionization yields. Atomic force microscope and laser ablation ionization mass spectrometry analyses were applied to further characterize the sample. Based on a figure-of-merit, which included the ionization yield and angular scatter distribution, the B-doped CVD surface was compared to other, previously characterized conversion surfaces, including e.g. an undoped CVD diamond with a metallized backside. For particle energies below 390 eV the performance of the B-doped CVD conversion surfaces is comparable to surfaces studied before. For higher energies the figure-of-merit indicates a superior performance. From our studies we conclude that the B-doped CVD diamond sample is well suited for its application on future space missions.

Estimation of equilibrium surface precipitation constants for trivalent metal sorption onto hydrous ferric oxide and calcite

NASA Astrophysics Data System (ADS)

Ragavan, Anpalaki J.; Adams, Dean V.

2009-06-01

Equilibrium constants for modeling surface precipitation of trivalent metal cations ( M) onto hydrous ferric oxide and calcite were estimated from linear correlations of standard state Gibbs free energies of formation, ( ΔGf,MvX(ss)0) of the surface precipitates. The surface precipitation reactions were derived from Farley et. al. [K.J. Farley, D.A. Dzombak, F.M.M. Morel, J. Colloid Interface Sci. 106 (1985) 226] surface precipitation model, which are based on surface complexation model coupled with solid solution representation for surface precipitation on the solid surface. The ΔGf,MvX(ss)0 values were correlated through the following linear free energy relations ΔGf,M(OH)3(ss)0-791.70r=0.1587ΔGn,M0-1273.07 and ΔGf,M2(CO3)3(ss)0-197.241r=0.278ΔGn,M0-1431.27 where 'ss' stands for the end-member solid component of surface precipitate, ΔGf,MvX(ss)0 is in kJ/mol, r is the Shannon-Prewitt radius of M in a given coordination state (nm), and ΔGn,M0 is the non-solvation contribution to the Gibbs free energy of formation of the aqueous M ion. Results indicate that the above surface precipitation correlations are useful tools where experimental data are not available.

Microstructure and mechanical behavior of pulsed laser surface melted AISI D2 cold work tool steel

NASA Astrophysics Data System (ADS)

Yasavol, N.; Abdollah-zadeh, A.; Ganjali, M.; Alidokht, S. A.

2013-01-01

D2 cold work tool steel (CWTS) was subjected to pulse laser surface melting (PLSM) at constant frequency of 20 Hz Nd: YAG laser with different energies, scanning rate and pulse durations radiated to the surface. Characterizing the PLSM, with optical and field emission scanning electron microscopy, electron backscattered diffraction and surface hardness mapping technique was used to evaluate the microhardness and mechanical behavior of different regions of melting pool. Increasing laser energy and reducing the laser scanning rate results in deeper melt pool formation. Moreover, PLSM has led to entirely dissolution of the carbides and re-solidification of cellular/dendritic structure of a fine scale surrounded by a continuous interdendritic network. This caused an increase in surface microhardness, 2-4 times over that of the base metal.

Comparison of prognostic and diagnostic surface flux modeling approaches over the Nile River Basin

USDA-ARS?s Scientific Manuscript database

Regional evapotranspiration (ET) can be estimated using diagnostic remote sensing models, generally based on principles of energy balance, or with spatially distributed prognostic models that simultaneously balance both the energy and water budgets over landscapes using predictive equations for land...

Dynamic slip of polydisperse linear polymers using partitioned plate

NASA Astrophysics Data System (ADS)

Ebrahimi, Marzieh; Konaganti, Vinod Kumar; Hatzikiriakos, Savvas G.

2018-03-01

The slip velocity of an industrial grade high molecular weight high-density polyethylene (HDPE) is studied in steady and dynamic shear experiments using a stress/strain controlled rotational rheometer equipped with a parallel partitioned plate geometry. Moreover, fluoroalkyl silane-based coating is used to understand the effect of surface energy on slip in steady and dynamic conditions. The multimode integral Kaye-Bernstein-Kearsley-Zapas constitutive model is applied to predict the transient shear response of the HDPE melt obtained from rotational rheometer. It is found that a dynamic slip model with a slip relaxation time is needed to adequately predict the experimental data at large shear deformations. Comparison of the results before and after coating shows that the slip velocity is largely affected by surface energy. Decreasing surface energy by coating increases slip velocity and decreases the slip relaxation time.

Fermiology and Superconductivity of Topological Surface States in PdTe2

NASA Astrophysics Data System (ADS)

Clark, O. J.; Neat, M. J.; Okawa, K.; Bawden, L.; Marković, I.; Mazzola, F.; Feng, J.; Sunko, V.; Riley, J. M.; Meevasana, W.; Fujii, J.; Vobornik, I.; Kim, T. K.; Hoesch, M.; Sasagawa, T.; Wahl, P.; Bahramy, M. S.; King, P. D. C.

2018-04-01

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe2 by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe2 with its sister compound PtSe2 , we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p -orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states.

Analysis of AC and DC Lighting Systems with 150-Watt Peak Solar Panel in Denpasar Based on NASA Data

NASA Astrophysics Data System (ADS)

Narottama, A. A. N. M.; Amerta Yasa, K.; Suwardana, I. W.; Sapteka, A. A. N. G.; Priambodo, P. S.

2018-01-01

Solar energy on the Earth’s surface has different magnitudes on every longitude and latitude. National Aeronautics and Space Administration (NASA) provides surface meteorology and solar energy database which can be accessed openly online. This database delivers information about Monthly Averaged Insolation Incident On A Horizontal Surface, Monthly Averaged Insolation Incident On A Horizontal Surface At Indicated GMT Times and also data about Equivalent Number Of No-Sun Or Black Days for any latitude and longitude. Therefore, we investigate the lighting systems with 150-Watt peak solar panel in Denpasar City, the capital province of Bali. Based on NASA data, we analyse the received wattage by a unit of 150-Watt peak solar panel in Denpasar City and the sustainability of 150-Watt peak solar panel to supply energy for 432-Watt hour/day AC and 360-Watt hour/day DC lighting systems using 1.2 kWh battery. The result shows that the maximum received wattage by a unit of 150-Watt peak solar panel is 0.76 kW/day in October. We concluded that the 1.2 kWh installed battery has higher capacity than the battery capacity needed in March, the month with highest no-sun days, for both AC and DC lighting systems. We calculate that the installed battery can be used to store the sustainable energy from sun needed by AC and DC lighting system for about 2.78 days and 3.51 days, consecutively.

The Dynamics of Laurentian Great Lakes Surface Energy Budgets

NASA Astrophysics Data System (ADS)

Spence, C.; Blanken, P.; Lenters, J. D.; Gronewold, A.; Kerkez, B.; Xue, P.; Froelich, N.

2015-12-01

The Laurentian Great Lakes constitute the largest freshwater surface in the world and are a valuable North American natural and socio-economic resource. In response to calls for improved monitoring and research on the energy and water budgets of the lakes, there has been a growing ensemble of in situ measurements - including offshore eddy flux towers, buoy-based sensors, and vessel-based platforms -deployed through an ongoing, bi-national collaboration known as the Great Lakes Evaporation Network (GLEN). The objective of GLEN is to reduce uncertainty in Great Lakes seasonal and 6-month water level forecasts, as well as climate change projections of the surface energy balance and water level fluctuations. Although It remains challenging to quantify and scale energy budgets and fluxes over such large water bodies, this presentation will report on recent successes in three areas: First, in estimating evaporation rates over each of the Great Lakes; Second, defining evaporation variability among the lakes, especially in winter and; Third, explaining the interaction between ice cover, water temperature, and evaporation across a variety of temporal and spatial scales. Research gaps remain, particularly those related to spatial variability and scaling of turbulent fluxes, so the presentation will also describe how this will be addressed with enhanced instrument and platform arrays.

Topological liquid diode

PubMed Central

Li, Jiaqian; Zhou, Xiaofeng; Li, Jing; Che, Lufeng; Yao, Jun; McHale, Glen; Chaudhury, Manoj K.; Wang, Zuankai

2017-01-01

The last two decades have witnessed an explosion of interest in the field of droplet-based microfluidics for their multifarious applications. Despite rapid innovations in strategies to generate small-scale liquid transport on these devices, the speed of motion is usually slow, the transport distance is limited, and the flow direction is not well controlled because of unwanted pinning of contact lines by defects on the surface. We report a new method of microscopic liquid transport based on a unique topological structure. This method breaks the contact line pinning through efficient conversion of excess surface energy to kinetic energy at the advancing edge of the droplet while simultaneously arresting the reverse motion of the droplet via strong pinning. This results in a novel topological fluid diode that allows for a rapid, directional, and long-distance transport of virtually any kind of liquid without the need for an external energy input. PMID:29098182

Multiple Ion Implantation Effects on Wear and Wet Ability of Polyethylene Based Polymers

NASA Astrophysics Data System (ADS)

Torrisi, L.; Visco, A. M.; Campo, N.

2004-10-01

Polyethylene based polymers were ion implanted with multiple irradiations of different ions (N+, Ar+ and Kr+) at energies between 30 keV and 300 keV and doses ranging between 1013 and 1016 ions/cm2. The ion implantation dehydrogenises the polyethylene inducing cross-link effects in the residual polymer carbons. At high doses the irradiated surface show properties similar to graphite surfaces. The depth of the modified layers depends on the ion range in polyethylene at the incident ion energy. The chemical modification depends on the implanted doses and on the specie of the incident ions. A "pin-on-disc" machine was employed to measure the polymer wear against AISI-316 L stainless steel. A "contact-angle-test" machine was employed to measure the wet ability of the polymer surface for 1 μl pure water drop. Measurements demonstrate that the multiple ion implantation treatments decrease the surface wear and the surface wetting and produce a more resistant polymer surface. The properties of the treated surfaces improves the polymer functionality for many bio-medical applications, such as those relative to the polyethylene friction discs employed in knee and hip prosthesis joints. The possibility to use multiply ion implantations of polymers with traditional ion implanters and with laser ion sources producing plasmas is investigated.

Ionic liquids at the surface of graphite: Wettability and structure

NASA Astrophysics Data System (ADS)

Bordes, Emilie; Douce, Laurent; Quitevis, Edward L.; Pádua, Agílio A. H.; Costa Gomes, Margarida

2018-05-01

The aim of this work is to provide a better understanding of the interface between graphite and different molecular and ionic liquids. Experimental measurements of the liquid surface tension and of the graphite-liquid contact angle for sixteen ionic liquids and three molecular liquids are reported. These experimental values allowed the calculation of the solid/liquid interfacial energy that varies, for the ionic liquids studied, between 14.5 mN m-1 for 1-ethyl-3-methylimidazolium dicyanamide and 37.8 mN m-1 for 3-dodecyl-1-(naphthalen-1-yl)-1H-imidazol-3-ium tetrafluoroborate. Imidazolium-based ionic liquids with large alkyl side-chains or functionalized with benzyl groups seem to interact more favourably with freshly peeled graphite surfaces. Even if the interfacial energy seems a good descriptor to assess the affinity of a liquid for a carbon-based solid material, we conclude that both the surface tension of the liquid and the contact angle between the liquid and the solid can be significant. Molecular dynamics simulations were used to investigate the ordering of the ions near the graphite surface. We conclude that the presence of large alkyl side-chains in the cations increases the ordering of ions at the graphite surface. Benzyl functional groups in the cations lead to a large affinity towards the graphite surface.

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.

Variations in debris distribution and thickness on Himalayan debris-covered glaciers

NASA Astrophysics Data System (ADS)

Gibson, Morgan; Rowan, Ann; Irvine-Fynn, Tristram; Quincey, Duncan; Glasser, Neil

2016-04-01

Many Himalayan glaciers are characterised by extensive supraglacial debris coverage; in Nepal 33% of glaciers exhibit a continuous layer of debris covering their ablation areas. The presence of such a debris layer modulates a glacier's response to climatic change. However, the impact of this modulation is poorly constrained due to inadequate quantification of the impact of supraglacial debris on glacier surface energy balance. Few data exist to describe spatial and temporal variations in parameters such as debris thickness, albedo and surface roughness in energy balance calculations. Consequently, improved understanding of how debris affects Himalayan glacier ablation requires the assessment of surface energy balance model sensitivity to spatial and temporal variability in these parameters. Measurements of debris thickness, surface temperature, reflectance and roughness were collected across Khumbu Glacier during the pre- and post-monsoon seasons of 2014 and 2015. The extent of the spatial variation in each of these parameters are currently being incorporated into a point-based glacier surface energy balance model (CMB-RES, Collier et al., 2014, The Cryosphere), applied on a pixel-by-pixel basis to the glacier surface, to ascertain the sensitivity of glacier surface energy balance and ablation values to these debris parameters. A time series of debris thickness maps have been produced for Khumbu Glacier over a 15-year period (2000-2015) using Mihalcea et al.'s (2008, Cold Reg. Sci. Technol.) method, which utilised multi-temporal ASTER thermal imagery and our in situ debris surface temperature and thickness measurements. Change detection between these maps allowed the identification of variations in debris thickness that could be compared to discrete measurements, glacier surface velocity and morphology of the debris-covered area. Debris thickness was found to vary spatially between 0.1 and 4 metres within each debris thickness map, and temporally on the order of 1 to 2 m. Temporal variability was a result of differential surface lowering, spatial variability in glacier surface velocities and intermittent input of debris to the glacier surface through mass movement. Most debris thickening is seen in initially thin areas of debris (< 0.4 m) or within ~1 km of the glacier terminus. Surface energy balance modelling is currently underway to determine the effect of these variations in debris thickness, and other parameters mentioned previously. Future work will be to calculate debris transport flux on the surface of Khumbu Glacier using the time series of debris thickness maps. Debris flux and refined energy balance calculations will then be incorporated into a 3-D ice flow model to determine the response of Khumbu Glacier to debris transport and climatic changes.

Investigation of surface properties of pristine and γ-irradiated PAN-based carbon fibers: Effects of fiber instinct structure and radiation medium

NASA Astrophysics Data System (ADS)

Liu, Liangsen; Wu, Fan; Yao, Hongwei; Shi, Jie; Chen, Lei; Xu, Zhiwei; Deng, Hui

2015-05-01

The different rules for γ-ray modifications of carbon fiber (CF) surface were found in previous literature, and the contributing factors were not clear. To investigate the effects of fiber instinct structure and radiation medium on surface modification of CFs in γ-ray irradiation, argon atmosphere (Ar) and epoxy chloropropane (ECP) were chosen as the irradiation media for T300, T400, T700, T800 and T1000, respectively. Based on the Raman spectroscopy and specific surface area results, changes of surface graphitization and roughness depended on the fiber instinct structure after irradiation. The graphitization of T300, T400 and T800 with low graphitization and rough surface was increased after irradiation, while that of T700 and T1000 with high graphite degree and smooth surface was decreased. Specific surface areas of low-graphitization CFs (T300, T400 and T800) were changed clearly, while those of high-graphitization CFs (T700 and T1000) remained almost unchanged after irradiation. X-ray photoelectron spectroscopy provided the evidence that the surface chemistry change after irradiation was determined by the type of the irradiation medium. The oxygen ratio of CFs irradiated in Ar was decreased while that of CFs irradiated in ECP was increased with Cl element detected. Surface free energy of all CFs was improved obviously after irradiation, and CFs irradiated in ECP had higher surface free energy compared with CFs irradiated in Ar.

Recent Development of Advanced Electrode Materials by Atomic Layer Deposition for Electrochemical Energy Storage.

PubMed

Guan, Cao; Wang, John

2016-10-01

Electrode materials play a decisive role in almost all electrochemical energy storage devices, determining their overall performance. Proper selection, design and fabrication of electrode materials have thus been regarded as one of the most critical steps in achieving high electrochemical energy storage performance. As an advanced nanotechnology for thin films and surfaces with conformal interfacial features and well controllable deposition thickness, atomic layer deposition (ALD) has been successfully developed for deposition and surface modification of electrode materials, where there are considerable issues of interfacial and surface chemistry at atomic and nanometer scale. In addition, ALD has shown great potential in construction of novel nanostructured active materials that otherwise can be hardly obtained by other processing techniques, such as those solution-based processing and chemical vapor deposition (CVD) techniques. This review focuses on the recent development of ALD for the design and delivery of advanced electrode materials in electrochemical energy storage devices, where typical examples will be highlighted and analyzed, and the merits and challenges of ALD for applications in energy storage will also be discussed.

Infrasound observation of the apparent North Korean nuclear test of 25 May 2009

NASA Astrophysics Data System (ADS)

Che, Il-Young; Kim, Tae Sung; Jeon, Jeong-Soo; Lee, Hee-Il

2009-11-01

On 25 May 2009, a seismic event (mb 4.6) was recorded from a source in northeastern North Korea, close to the location of a previous seismic event on 9 October 2006. Both events have been declared to be nuclear tests by North Korea. For the more recent test, five seismo-acoustic arrays in South Korea recorded epicentral infrasonic signals. The signals are characterized by amplitudes from 0.16 to 0.35 microbar and dominant frequencies between 0.8 and 4.3 Hz. Celerities determined for the arrivals suggest that most of the infrasonic energy travelled as a stratospheric phase. Based on observed stratospheric amplitudes, the epicentral infrasonic energy was estimated to be equivalent to that expected from 3.0 tons of high explosives detonated on the surface. We conclude that this small energy estimate is due to the atmospheric coupling from the strong surface ground motion rather than the direct transfer of explosion energy to the air. This relatively small infrasonic to seismic energy ratio could be used to distinguish the event from a common surface explosion.

Recent Development of Advanced Electrode Materials by Atomic Layer Deposition for Electrochemical Energy Storage

PubMed Central

2016-01-01

Electrode materials play a decisive role in almost all electrochemical energy storage devices, determining their overall performance. Proper selection, design and fabrication of electrode materials have thus been regarded as one of the most critical steps in achieving high electrochemical energy storage performance. As an advanced nanotechnology for thin films and surfaces with conformal interfacial features and well controllable deposition thickness, atomic layer deposition (ALD) has been successfully developed for deposition and surface modification of electrode materials, where there are considerable issues of interfacial and surface chemistry at atomic and nanometer scale. In addition, ALD has shown great potential in construction of novel nanostructured active materials that otherwise can be hardly obtained by other processing techniques, such as those solution‐based processing and chemical vapor deposition (CVD) techniques. This review focuses on the recent development of ALD for the design and delivery of advanced electrode materials in electrochemical energy storage devices, where typical examples will be highlighted and analyzed, and the merits and challenges of ALD for applications in energy storage will also be discussed. PMID:27840793

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2011-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

A new fractional snow-covered area parameterization for the Community Land Model and its effect on the surface energy balance

NASA Astrophysics Data System (ADS)

Swenson, S. C.; Lawrence, D. M.

2012-11-01

One function of the Community Land Model (CLM4) is the determination of surface albedo in the Community Earth System Model (CESM1). Because the typical spatial scales of CESM1 simulations are large compared to the scales of variability of surface properties such as snow cover and vegetation, unresolved surface heterogeneity is parameterized. Fractional snow-covered area, or snow-covered fraction (SCF), within a CLM4 grid cell is parameterized as a function of grid cell mean snow depth and snow density. This parameterization is based on an analysis of monthly averaged SCF and snow depth that showed a seasonal shift in the snow depth-SCF relationship. In this paper, we show that this shift is an artifact of the monthly sampling and that the current parameterization does not reflect the relationship observed between snow depth and SCF at the daily time scale. We demonstrate that the snow depth analysis used in the original study exhibits a bias toward early melt when compared to satellite-observed SCF. This bias results in a tendency to overestimate SCF as a function of snow depth. Using a more consistent, higher spatial and temporal resolution snow depth analysis reveals a clear hysteresis between snow accumulation and melt seasons. Here, a new SCF parameterization based on snow water equivalent is developed to capture the observed seasonal snow depth-SCF evolution. The effects of the new SCF parameterization on the surface energy budget are described. In CLM4, surface energy fluxes are calculated assuming a uniform snow cover. To more realistically simulate environments having patchy snow cover, we modify the model by computing the surface fluxes separately for snow-free and snow-covered fractions of a grid cell. In this configuration, the form of the parameterized snow depth-SCF relationship is shown to greatly affect the surface energy budget. The direct exposure of the snow-free surfaces to the atmosphere leads to greater heat loss from the ground during autumn and greater heat gain during spring. The net effect is to reduce annual mean soil temperatures by up to 3°C in snow-affected regions.

Topographic forcing and related uncertainties on glacier surface energy balance in High Mountain Asia

NASA Astrophysics Data System (ADS)

Olson, M.; Rupper, S.; Shean, D. E.

2017-12-01

Topography directly influences the amount of global radiation, as well as other key energy flux terms, arriving on a glacier surface. This is particularly important in regions of variable and complex topography such as High Mountain Asia (HMA). In this region surface energy and mass balance estimates often rely heavily on modeling, and thus require accurate accounting of topography through available remote sensing platforms. Our previous work shows that topographic shading from surrounding terrain can alter the mean daily potential direct shortwave radiation by upwards of 20% for some valley glaciers. In this work, we find in regions of high topographic relief that shading frequently dominates in the ablation zone rather than the accumulation zone, contrary to the findings of some previous studies. This however, is largely dependent on the valley aspect and relative relief of nearby terrain. In addition, we examine the impact of topography, primarily topographic shading, on components of surface energy balance for a large sample of glaciers across different regions in HMA. Our results show that while the impact of topographic shading is highly variable throughout HMA, the magnitude of influence can often be predicted based on simple characteristics such as latitude, valley aspect, and orientation of the immediate surrounding topography. We also explore the uncertainty in topographic shading and in calculated surface energy due to the spatial resolution and accuracy of DEMs. In particular, we compare the shading and energy balance results utilizing a suite of DEMs, including 2 m, 8 m, and 30 m World View DEMs, 30 m ASTER GDEM, 30 m SRTM DEM, and 30 m ALOS DEM. These results will help us improve glacier energy and mass balance modeling accuracy, and demonstrate limitations and uncertainties when modeling changes in surface energy fluxes due to surrounding topography for mountain glaciers.

Development of Elasto-Acoustic Integral Equation Based Solver to Assess/Simulate Sound Conducting Mechanisms in Human Head

DTIC Science & Technology

2013-09-09

indicates energy flowing into and out of the bone. (b) The average energy flux density through the surface of the cochlear cavity (relative to the incident...simulation tool capable of handling a variety of aspects of wave propagation and the resulting energy flow in a human head subject to an incident...small amounts of energy transferred from air to a dense inhomogeneous object: such small energy flows are relevant only because of the exceedingly high

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

Wang, Yujie; Gong, Sha; Wang, Zhen

The thermodynamic and kinetic parameters of an RNA base pair were obtained through a long-time molecular dynamics simulation of the opening-closing switch process of the base pair near its melting temperature. The thermodynamic parameters were in good agreement with the nearest-neighbor model. The opening rates showed strong temperature dependence, however, the closing rates showed only weak temperature dependence. The transition path time was weakly temperature dependent and was insensitive to the energy barrier. The diffusion constant exhibited super-Arrhenius behavior. The free energy barrier of breaking a single base stack results from the enthalpy increase, ΔH, caused by the disruption ofmore » hydrogen bonding and base-stacking interactions. The free energy barrier of base pair closing comes from the unfavorable entropy loss, ΔS, caused by the restriction of torsional angles. These results suggest that a one-dimensional free energy surface is sufficient to accurately describe the dynamics of base pair opening and closing, and the dynamics are Brownian.« less

A study of energy consumption in turning process using lubrication of nanoparticles enhanced coconut oil (NECO)

NASA Astrophysics Data System (ADS)

Mansor, A. F.; Zakaria, M. S.; Azmi, A. I.; Khalil, A. N. M.; Musa, N. A.

2017-10-01

Cutting fluids play very important role in machining application in order to increase tool life, surface finish and reduce energy consumption. Instead of using petrochemical and synthetic based cutting fluids, vegetable oil based lubricants is safety for operators, environmental friendly and become more popular in the industrial applications. This research paper aims to find the advantage of using vegetable oils (coconut oil) with additional of nano particles (CuO) as lubricant to the energy consumption during machining process. The energy was measured for each run from 2 level factorial experimental layout. Obtained results illustrate that lubricant with enhancement of nanoparticles has capability to improve the energy consumption during the machining process.

Mapping surface energy balance components by combining landsat thematic mapper and ground-based meteorological data

USGS Publications Warehouse

Moran, M.S.; Jackson, R. D.; Raymond, L.H.; Gay, L.W.; Slater, P.N.

1989-01-01

Surface energy balance components were evaluated by combining satellite-based spectral data with on-site measurements of solar irradiance, air temperature, wind speed, and vapor pressure. Maps of latent heat flux density (??E) and net radiant flux density (Rn) were produced using Landsat Thematic Mapper (TM) data for three dates: 23 July 1985, 5 April 1986, and 24 June 1986. On each date, a Bowen-ratio apparatus, located in a vegetated field, was used to measure ??E and Rn at a point within the field. Estimates of ??E and Rn were also obtained using radiometers aboard an aircraft flown at 150 m above ground level. The TM-based estimates differed from the Bowen-ratio and aircraft-based estimates by less than 12 % over mature fields of cotton, wheat, and alfalfa, where ??E and Rn ranged from 400 to 700 Wm-2. ?? 1989.

A MEMS-enabled 3D zinc-air microbattery with improved discharge characteristics based on a multilayer metallic substructure

NASA Astrophysics Data System (ADS)

Armutlulu, A.; Fang, Y.; Kim, S. H.; Ji, C. H.; Bidstrup Allen, S. A.; Allen, M. G.

2011-10-01

This paper reports the design, fabrication and testing of a three-dimensional zinc-air microbattery with improved areal energy density and areal capacity, particularly at high discharge rates. The device is based on a multilayer, micron-scale, low-resistance metallic skeleton with an improved surface area. This skeleton consists of alternating Cu and Ni layers supporting Zn as electrodeposited anode electrode, and provides a high surface area, low-resistance path for electron transfer. A proof-of-concept zinc-air microbattery based on this technology was developed, characterized and compared with its two-dimensional thin-film counterparts fabricated on the same footprint area with equal amount of the Zn anode electrode. Using this approach, we were able to improve a single-layer initial structure with a surface area of 1.3 mm2 to a scaffold structure with ten layers having a surface area of 15 mm2. Discharging through load resistances ranging from 100 to 3000 Ω, the areal energy density and areal capacity of the microbattery were measured as 2.5-3 mWh cm-2 and ~2.5 mAh cm-2, respectively.

Repulsion-based model for contact angle saturation in electrowetting

PubMed Central

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results. PMID:25759748

Repulsion-based model for contact angle saturation in electrowetting.

PubMed

Ali, Hassan Abdelmoumen Abdellah; Mohamed, Hany Ahmed; Abdelgawad, Mohamed

2015-01-01

We introduce a new model for contact angle saturation phenomenon in electrowetting on dielectric systems. This new model attributes contact angle saturation to repulsion between trapped charges on the cap and base surfaces of the droplet in the vicinity of the three-phase contact line, which prevents these surfaces from converging during contact angle reduction. This repulsion-based saturation is similar to repulsion between charges accumulated on the surfaces of conducting droplets which causes the well known Coulombic fission and Taylor cone formation phenomena. In our model, both the droplet and dielectric coating were treated as lossy dielectric media (i.e., having finite electrical conductivities and permittivities) contrary to the more common assumption of a perfectly conducting droplet and perfectly insulating dielectric. We used theoretical analysis and numerical simulations to find actual charge distribution on droplet surface, calculate repulsion energy, and minimize energy of the total system as a function of droplet contact angle. Resulting saturation curves were in good agreement with previously reported experimental results. We used this proposed model to predict effect of changing liquid properties, such as electrical conductivity, and system parameters, such as thickness of the dielectric layer, on the saturation angle, which also matched experimental results.

Characteristics and mechanism of laser-induced surface damage initiated by metal contaminants

NASA Astrophysics Data System (ADS)

Shi, Shuang; Sun, Mingying; Shi, Shuaixu; Li, Zhaoyan; Zhang, Ya-nan; Liu, Zhigang

2015-08-01

In high power laser facility, contaminants on optics surfaces reduce damage resistance of optical elements and then decrease their lifetime. By damage test experiments, laser damage induced by typical metal particles such as stainless steel 304 is studied. Optics samples with metal particles of different sizes on surfaces are prepared artificially based on the file and sieve. Damage test is implemented in air using a 1-on-1 mode. Results show that damage morphology and mechanism caused by particulate contamination on the incident and exit surfaces are quite different. Contaminants on the incident surface absorb laser energy and generate high temperature plasma during laser irradiation which can ablate optical surface. Metal particles melt and then the molten nano-particles redeposit around the initial particles. Central region of the damaged area bears the same outline as the initial particle because of the shielding effect. However, particles on the exit surface absorb a mass of energy, generate plasma and splash lots of smaller particles, only a few of them redeposit at the particle coverage area on the exit surface. Most of the laser energy is deposited at the interface of the metal particle and the sample surface, and thus damage size on the exit surface is larger than that on the incident surface. The areas covered by the metal particle are strongly damaged. And the damage sites are more serious than that on the incident surface. Besides damage phenomenon also depends on coating and substrate materials.

Assessment of the global monthly mean surface insolation estimated from satellite measurements using global energy balance archive data

NASA Technical Reports Server (NTRS)

Li, Zhanqing; Whitlock, Charles H.; Charlock, Thomas P.

1995-01-01

Global sets of surface radiation budget (SRB) have been obtained from satellite programs. These satellite-based estimates need validation with ground-truth observations. This study validates the estimates of monthly mean surface insolation contained in two satellite-based SRB datasets with the surface measurements made at worldwide radiation stations from the Global Energy Balance Archive (GEBA). One dataset was developed from the Earth Radiation Budget Experiment (ERBE) using the algorithm of Li et al. (ERBE/SRB), and the other from the International Satellite Cloud Climatology Project (ISCCP) using the algorithm of Pinker and Laszlo and that of Staylor (GEWEX/SRB). Since the ERBE/SRB data contain the surface net solar radiation only, the values of surface insolation were derived by making use of the surface albedo data contained GEWEX/SRB product. The resulting surface insolation has a bias error near zero and a root-mean-square error (RMSE) between 8 and 28 W/sq m. The RMSE is mainly associated with poor representation of surface observations within a grid cell. When the number of surface observations are sufficient, the random error is estimated to be about 5 W/sq m with present satellite-based estimates. In addition to demonstrating the strength of the retrieving method, the small random error demonstrates how well the ERBE derives from the monthly mean fluxes at the top of the atmosphere (TOA). A larger scatter is found for the comparison of transmissivity than for that of insolation. Month to month comparison of insolation reveals a weak seasonal trend in bias error with an amplitude of about 3 W/sq m. As for the insolation data from the GEWEX/SRB, larger bias errors of 5-10 W/sq m are evident with stronger seasonal trends and almost identical RMSEs.

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Catalysis in the Diels-Alder Cycloaddition of Biomass-Derived Furan and Methyl Acrylate by Transition Metal Oxide Surfaces.

NASA Astrophysics Data System (ADS)

Salavati-Fard, Taha; Jenness, Glen; Caratzoulas, Stavros; Doren, Douglas

Using computational methods, the catalytic effects of oxide surfaces on the Diels-Alder reaction between biomass-derived furan and methyl acrylate are investigated. The cycloadduct can be dehydrated later to produce methyl benzoic which is an important step toward benzoic acid production. Different systems such as clean, partially hydroxylated and fully hydroxylated ZrO2 are considered. The Langmuir and Eley-Rideal mechanisms are studied, as well. Our calculations show that the oxide surfaces catalyze the reaction significantly through the interaction of metal sites with the electron-poor reactant. The calculations are interpreted by making use of the total and projected electronic density of states and band structure of the catalyst. This material is based on work supported as part of the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001004.

The perturbation energy: A missing key to understand the “nobleness” of bulk gold

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

Alcántara Ortigoza, Marisol, E-mail: Marisol.AlcantaraOrtigoza@ucf.edu; Stolbov, Sergey, E-mail: Sergey.Stolbov@ucf.edu

2015-05-21

The nobleness of gold surfaces has been appreciated since long before the beginning of recorded history. Yet, the origin of this phenomenon remains open because the so far existing explanations either incorrectly imply that silver should be the noblest metal or would fail to predict the dissolution of Au in aqua regia. Here, based on our analyses of oxygen adsorption, we advance that bulk gold’s unique resistance to oxidation is traced to the large energy cost associated with the perturbation its surfaces undergo upon adsorption of highly electronegative species. This fact is related to the almost totally filled d-band ofmore » Au and relativistic effects, but does not imply that the strength of the adsorbate-Au bond is weak. The magnitude of the structural and charge-density perturbation energy upon adsorption of atomic oxygen—which is largest for Au—is assessed from first-principles calculations and confirmed via a multiple regression analysis of the binding energy of oxygen on metal surfaces.« less

Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys, and superlattices: Theoretical study of Cu/graphite bonding

NASA Technical Reports Server (NTRS)

Lambrecht, Walter R. L.

1992-01-01

The goals of the research were to provide a fundamental science basis for why the bonding of Cu to graphite is weak, to critically evaluate the previous analysis of the wetting studies with particular regard to the values used for the surface energies of Cu and graphite, and to make recommendations for future experiments or other studies which could advance the understanding and solution of this technological problem. First principles electronic structure calculations were used to study the problem. These are based on density functional theory in the local density approximation and the use of the linear muffin-tin orbital band structure method. Calculations were performed for graphite monolayers, single crystal graphite with the hexagonal AB stacking, bulk Cu, Cu(111) surface, and Cu/graphite superlattices. The study is limited to the basal plane of graphite because this is the graphite plane exposed to Cu and graphite surface energies and combined with the measured contact angles to evaluate the experimental adhesion energy.

Hard X rays and low-energy gamma rays from the Moon: Dependence of the continuum on the regolith composition and the solar activity

NASA Astrophysics Data System (ADS)

Banerjee, D.; Gasnault, O.

2008-07-01

The primary aim of the high-energy X-ray spectrometer (HEX) experiment on the Chandrayaan-1 mission to the Moon is to characterize the movement of volatiles on the lunar surface through the detection of the 46.5 keV line from 210Pb, a decay product of 222Rn. An important consideration for design and operation of HEX is to estimate the continuum background signal expected from the lunar surface, as well as its dependence on solar activity and lunar composition. We have developed a Monte Carlo code utilizing Geant4 for simulating the interaction of cosmic rays in the lunar regolith, and we estimated the variation in the continuum background in the energy region of interest for various lunar compositions. Dependence of the continuum background on solar activity was also evaluated considering ferroan anorthositic (FAN) composition. Our results suggest the viability of inferring lithologic characteristics of planetary surfaces based on a study of low-energy gamma ray emission.

Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions

NASA Astrophysics Data System (ADS)

DeBord, J. Daniel; Verkhoturov, Stanislav V.; Perez, Lisa M.; North, Simon W.; Hall, Michael B.; Schweikert, Emile A.

2013-06-01

We present herein a framework for measuring the internal energy distributions of vibrationally excited molecular ions emitted from hypervelocity nanoprojectile impacts on organic surfaces. The experimental portion of this framework is based on the measurement of lifetime distributions of "thermometer" benzylpyridinium ions dissociated within a time of flight mass spectrometer. The theoretical component comprises re-evaluation of the fragmentation energetics of benzylpyridinium ions at the coupled-cluster singles and doubles with perturbative triples level. Vibrational frequencies for the ground and transition states of select molecules are reported, allowing for a full description of vibrational excitations of these molecules via Rice-Ramsperger-Kassel-Marcus unimolecular fragmentation theory. Ultimately, this approach is used to evaluate the internal energy distributions from the measured lifetime distributions. The average internal energies of benzylpyridinium ions measured from 440 keV Au400+4 impacts are found to be relatively low (˜0.24 eV/atom) when compared with keV atomic bombardment of surfaces (1-2 eV/atom).

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

Graphene-Based Ultra-Light Batteries for Aircraft

NASA Technical Reports Server (NTRS)

Calle, Carlos I.; Kaner, Richard B.

2014-01-01

Develop a graphene-based ultracapacitor prototype that is flexible, thin, lightweight, durable, low cost, and safe and that will demonstrate the feasibility for use in aircraft center dot These graphene-based devices store charge on graphene sheets and take advantage of the large accessible surface area of graphene (2,600 m2/g) to increase the electrical energy that can be stored. center dot The proposed devices should have the electrical storage capacity of thin-film-ion batteries but with much shorter charge/discharge cycle times as well as longer lives center dot The proposed devices will be carbon-based and so will not have the same issues with flammability or toxicity as the standard lithium-based storage cells There are two main established methods for the storage and delivery of electrical energy: center dot Batteries - Store energy with electrochemical reactions - High energy densities - Slow charge/discharge cycles - Used in applications requiring large amounts of energy ? aircraft center dot Electrochemical capacitors - Store energy in electrochemical double layers - Fast charge/discharge cycles - Low energy densities - Used in electronics devices - Large capacitors are used in truck engine cranking

The impact of solar radiation on the heating and cooling of buildings

NASA Astrophysics Data System (ADS)

Witmer, Lucas

This work focuses on the impact of solar energy on the heating and cooling of buildings. The sun can be the primary driver for building cooling loads as well as a significant source of heat in the winter. Methods are presented for the calculation of solar energy incident on tilted surfaces and the irradiance data source options. A key deficiency in current building energy modeling softwares is reviewed with a demonstration of the impact of calculating for shade on opaque surfaces. Several tools include methods for calculating shade incident on windows, while none do so automatically for opaque surfaces. The resulting calculations for fully irradiated wall surfaces underestimate building energy consumption in the winter and overestimate in the summer by significant margins. A method has been developed for processing and filtering solar irradiance data based on local shading. This method is used to compare situations where a model predictive control system can make poor decisions for building comfort control. An MPC system informed by poor quality solar data will negatively impact comfort in perimeter building zones during the cooling season. The direct component of irradiance is necessary for the calculation of irradiance on a tilted surface. Using graphical analysis and conditional probability distributions, this work demonstrates a proof of concept for estimating direct normal irradiance from a multi-pyranometer array by leveraging inter-surface relationships without directly inverting a sky model.

Surface Properties of PEMFC Gas Diffusion Layers

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

WoodIII, David L; Rulison, Christopher; Borup, Rodney

2010-01-01

The wetting properties of PEMFC Gas Diffusion Layers (GDLs) were quantified by surface characterization measurements and modeling of material properties. Single-fiber contact-angle and surface energy (both Zisman and Owens-Wendt) data of a wide spectrum of GDL types is presented to delineate the effects of hydrophobic post-processing treatments. Modeling of the basic sessile-drop contact angle demonstrates that this value only gives a fraction of the total picture of interfacial wetting physics. Polar forces are shown to contribute 10-20 less than dispersive forces to the composite wetting of GDLs. Internal water contact angles obtained from Owens-Wendt analysis were measured at 13-19 highermore » than their single-fiber counterparts. An inverse relationship was found between internal contact angle and both Owens-Wendt surface energy and % polarity of the GDL. The most sophisticated PEMFC mathematical models use either experimentally measured capillary pressures or the standard Young-Laplace capillary-pressure equation. Based on the results of the Owens-Wendt analysis, an advancement to the Young-Laplace equation is proposed for use in these mathematical models, which utilizes only solid surface energies and fractional surface coverage of fluoropolymer. Capillary constants for the spectrum of analyzed GDLs are presented for the same purpose.« less

Energy and water balance determination in an advective environment:From direct measurement to microclimate based estimation

USDA-ARS?s Scientific Manuscript database

The contributions of John Monteith are perhaps nowhere more widely acknowledged than in the community of scientists and engineers concerned with estimation of evapotranspiration. His addition of surface energy balance flux resistance formulations to the evaporation estimation formula of Penman presa...

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.

An all-water-based system for robust superhydrophobic surfaces.

PubMed

Liu, Mingming; Hou, Yuanyuan; Li, Jing; Tie, Lu; Guo, Zhiguang

2018-06-01

Superhydrophobic surfaces with micro-/nanohierarchical structures are mechanically weak. Generally, organic solvents are used to dissolve or disperse organic adhesives and modifiers to enhance the mechanical strength of superhydrophobic surfaces. In this work, an all-water-based spraying solution is developed for the preparation of robust superhydrophobic surfaces, which contains ZnO nanoparticles, aluminum phosphate as an inorganic adhesive, and polytetrafluoroethylene with low surface energy. The all-water-based system is appreciated for low price and less pollution. Importantly, the prepared superhydrophobic surfaces are durable enough against various harsh conditions (such as UV irradiation for 12 h, pH values from 1 to 13, and temperatures from -10 to 300 °C for 12 h) and physical damages (including sandpaper abrasion and sand impact tests for 50 cycles). In addition, the obtained interfacial materials show promise for practical applications such as anti-icing and oil-water separation. Copyright © 2018 Elsevier Inc. All rights reserved.

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

Lu, Y.; Xie, D.; Yan, G.

Accurate knowledge of the potential energy surface (PES) and the spectroscopic properties of carbon dioxide plays an important role in understanding the greenhouse effect. The potential energy surface for the electronic ground state of CO{sub 2} is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm {sup -1}, obtained from the effective spectroscopic constants of CO{sub 2} given by Rothman et al. (J Quant Spectrosc Radiat Transfer 1992, 48, 537) in HITRAN data base, aremore » used as the input data points. The accurate ab initio force constants of Martin et al. (Chem Phys Lett 1993, 205, 535) are taken as the initial guess for the potential. The root-mean-square error of this fit to the 431 observed rovibrational energy levels is 0.05 cm{sup {minus}1}. With the optimized potential energy surface, the authors also calculate the rovibrational energy levels of {sup 13}C{sup 16}O{sub 2} and {sup 12}C{sup 18}O{sub 2}. The results are in good agreement with experimental data.« less

Research of the photovoltaic properties of anodized films of Sn

NASA Astrophysics Data System (ADS)

Afanasyev, D. A.; Ibrayev, N. Kh; Omarova, G. S.; Smagulov, Zh K.

2015-04-01

The results of studies of photovoltaic properties of solar cells based on porous tin oxide films, sensitized with an organic dye are presented. Porous films were prepared by electrochemical anodization of tin in alkaline electrolytes based on aqueous solution of NaOH and aqueous ammonia NH4OH. It was found that the time of anodizing of the Sn films affects on conversion efficiency of light energy into electrical energy. Increasing of the sorption time leads to an increase of the number of molecules on the surface of the porous film. For the solar cell based on tin oxide there is a strong dark current, which significantly reduces the efficiency of conversion of light energy into electrical energy.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

PubMed Central

Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

2009-01-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

Analysis of the free-energy surface of proteins from reversible folding simulations.

PubMed

Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

2009-07-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

Bioinspired Surface Treatments for Improved Decontamination: Icephobic Surfaces

DTIC Science & Technology

2017-06-26

standing droplets of water (left) and methyl salicylate (right) immediately following liquid application (top) and 5 min after liquid application...average of nine measurements for each liquid ). Geometric surface energy was calculated based on the water and ethylene glycol interactions using software...supporting platform angle was gradually increased up to 60°. Sliding angles for each of the liquids were identified as the angle for which movement

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.

Monte Carlo calculation model for heat radiation of inclined cylindrical flames and its application

NASA Astrophysics Data System (ADS)

Chang, Zhangyu; Ji, Jingwei; Huang, Yuankai; Wang, Zhiyi; Li, Qingjie

2017-07-01

Based on Monte Carlo method, a calculation model and its C++ calculating program for radiant heat transfer from an inclined cylindrical flame are proposed. In this model, the total radiation energy of the inclined cylindrical flame is distributed equally among a certain number of energy beams, which are emitted randomly from the flame surface. The incident heat flux on a surface is calculated by counting the number of energy beams which could reach the surface. The paper mainly studies the geometrical evaluation criterion for validity of energy beams emitted by inclined cylindrical flames and received by other surfaces. Compared to Mudan's formula results for a straight cylinder or a cylinder with 30° tilt angle, the calculated view factors range from 0.0043 to 0.2742 and the predicted view factors agree well with Mudan's results. The changing trend and values of incident heat fluxes computed by the model is consistent with experimental data measured by Rangwala et al. As a case study, incident heat fluxes on a gasoline tank, both the side and the top surface are calculated by the model. The heat radiation is from an inclined cylindrical flame generated by another 1000 m3 gasoline tank 4.6 m away from it. The cone angle of the flame to the adjacent oil tank is 45° and the polar angle is 0°. The top surface and the side surface of the tank are divided into 960 and 5760 grids during the calculation, respectively. The maximum incident heat flux on the side surface is 39.64 and 51.31 kW/m2 on the top surface. Distributions of the incident heat flux on the surface of the oil tank and on the ground around the fire tank are obtained, too.

Programmable Synaptic Metaplasticity and below Femtojoule Spiking Energy Realized in Graphene-Based Neuromorphic Memristor.

PubMed

Liu, Bo; Liu, Zhiwei; Chiu, In-Shiang; Di, MengFu; Wu, YongRen; Wang, Jer-Chyi; Hou, Tuo-Hung; Lai, Chao-Sung

2018-06-20

Memristors with rich interior dynamics of ion migration are promising for mimicking various biological synaptic functions in neuromorphic hardware systems. A graphene-based memristor shows an extremely low energy consumption of less than a femtojoule per spike, by taking advantage of weak surface van der Waals interaction of graphene. The device also shows an intriguing programmable metaplasticity property in which the synaptic plasticity depends on the history of the stimuli and yet allows rapid reconfiguration via an immediate stimulus. This graphene-based memristor could be a promising building block toward designing highly versatile and extremely energy efficient neuromorphic computing systems.

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

Modak, Viraj P., E-mail: virajmodak@gmail.com; Wyslouzil, Barbara E., E-mail: wyslouzil.1@osu.edu; Department of Chemistry and Biochemistry, Ohio State University, Columbus, Ohio 43210

The crystal-vapor surface free energy γ is an important physical parameter governing physical processes, such as wetting and adhesion. We explore exact and approximate routes to calculate γ based on cleaving an intact crystal into non-interacting sub-systems with crystal-vapor interfaces. We do this by turning off the interactions, ΔV, between the sub-systems. Using the soft-core scheme for turning off ΔV, we find that the free energy varies smoothly with the coupling parameter λ, and a single thermodynamic integration yields the exact γ. We generate another exact method, and a cumulant expansion for γ by expressing the surface free energy inmore » terms of an average of e{sup −βΔV} in the intact crystal. The second cumulant, or Gaussian approximation for γ is surprisingly accurate in most situations, even though we find that the underlying probability distribution for ΔV is clearly not Gaussian. We account for this fact by developing a non-Gaussian theory for γ and find that the difference between the non-Gaussian and Gaussian expressions for γ consist of terms that are negligible in many situations. Exact and approximate methods are applied to the (111) surface of a Lennard-Jones crystal and are also tested for more complex molecular solids, the surface of octane and nonadecane. Alkane surfaces were chosen for study because their crystal-vapor surface free energy has been of particular interest for understanding surface freezing in these systems.« less

A simple hydrologically based model of land surface water and energy fluxes for general circulation models

NASA Technical Reports Server (NTRS)

Liang, XU; Lettenmaier, Dennis P.; Wood, Eric F.; Burges, Stephen J.

1994-01-01

A generalization of the single soil layer variable infiltration capacity (VIC) land surface hydrological model previously implemented in the Geophysical Fluid Dynamics Laboratory (GFDL) general circulation model (GCM) is described. The new model is comprised of a two-layer characterization of the soil column, and uses an aerodynamic representation of the latent and sensible heat fluxes at the land surface. The infiltration algorithm for the upper layer is essentially the same as for the single layer VIC model, while the lower layer drainage formulation is of the form previously implemented in the Max-Planck-Institut GCM. The model partitions the area of interest (e.g., grid cell) into multiple land surface cover types; for each land cover type the fraction of roots in the upper and lower zone is specified. Evapotranspiration consists of three components: canopy evaporation, evaporation from bare soils, and transpiration, which is represented using a canopy and architectural resistance formulation. Once the latent heat flux has been computed, the surface energy balance is iterated to solve for the land surface temperature at each time step. The model was tested using long-term hydrologic and climatological data for Kings Creek, Kansas to estimate and validate the hydrological parameters, and surface flux data from three First International Satellite Land Surface Climatology Project Field Experiment (FIFE) intensive field campaigns in the summer-fall of 1987 to validate the surface energy fluxes.

DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption.

PubMed

Zhao, Lei; Gu, Feng Long; Kim, Minjae; Miao, Maosheng; Zhang, Rui-Qin

2017-09-24

We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO 2 and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly investigated by density functional calculations. The TiO 2 surfaces were modeled by clusters consisting of 4 Ti atoms and 18 O atoms passivated by H, OH group and H 2 O molecules. Compared with solid-state calculations utilizing the periodicity of the materials, such cluster modeling allows inclusion of the high-order correlation effects that seem to be essential for the adsorption of organic molecules onto solid surfaces. The effects of both acidity and solvation are included in our calculations, which demonstrate that the new pathway is competitive with a previous pathway. The electronic structure calculations based on the relaxed ISC structures reveal that the chemisorption of benzyl alcohol on the TiO 2 surface greatly alters the nature of the frontier molecular orbitals. The resulted reduced energy gap in ISC matches the energy of visible light, showing how the adsorption of benzyl alcohol sensitizes the TiO 2 surface. Graphical Abstract The chemisorption of benzyl alcohol on TiO 2 surface greatly alters the nature of the frontier molecular orbitals and the formed interfacial surface complex can be sensitized by visible light.

Adsorption and reaction of CO and H2O on WC(0001) surface: A first-principles investigation

NASA Astrophysics Data System (ADS)

Tong, Yu-Jhe; Wu, Shiuan-Yau; Chen, Hsin-Tsung

2018-01-01

We have performed a spin-polarized density functional theory (DFT) study for understanding the detailed reaction mechanism of CO and H2O on WC (0001) surface. The adsorption properties and vibrational frequencies of H2O, OH, O, H, CO and CO2 on the WC (0001) surface were illustrated. These results are well in consistent with the experimental observations studied by temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS). Based on the adsorption results, potential energy profiles of H2O and OH dehydrogenation and HCO, COH, COOH, and CO2 formation on the WC (0001) surface were predicted. The calculation results demonstrated that the WC (0001) surface as Fe (110) surface exhibits significantly reaction activity toward the dehydrogenation of H2O and OH but less activity toward the formation of HCO, COH, COOH and CO2 compared to the Cu (111) and Pt (111) surfaces.

Mapping apparent stress and energy radiation over fault zones of major earthquakes

USGS Publications Warehouse

McGarr, A.; Fletcher, Joe B.

2002-01-01

Using published slip models for five major earthquakes, 1979 Imperial Valley, 1989 Loma Prieta, 1992 Landers, 1994 Northridge, and 1995 Kobe, we produce maps of apparent stress and radiated seismic energy over their fault surfaces. The slip models, obtained by inverting seismic and geodetic data, entail the division of the fault surfaces into many subfaults for which the time histories of seismic slip are determined. To estimate the seismic energy radiated by each subfault, we measure the near-fault seismic-energy flux from the time-dependent slip there and then multiply by a function of rupture velocity to obtain the corresponding energy that propagates into the far-field. This function, the ratio of far-field to near-fault energy, is typically less than 1/3, inasmuch as most of the near-fault energy remains near the fault and is associated with permanent earthquake deformation. Adding the energy contributions from all of the subfaults yields an estimate of the total seismic energy, which can be compared with independent energy estimates based on seismic-energy flux measured in the far-field, often at teleseismic distances. Estimates of seismic energy based on slip models are robust, in that different models, for a given earthquake, yield energy estimates that are in close agreement. Moreover, the slip-model estimates of energy are generally in good accord with independent estimates by others, based on regional or teleseismic data. Apparent stress is estimated for each subfault by dividing the corresponding seismic moment into the radiated energy. Distributions of apparent stress over an earthquake fault zone show considerable heterogeneity, with peak values that are typically about double the whole-earthquake values (based on the ratio of seismic energy to seismic moment). The range of apparent stresses estimated for subfaults of the events studied here is similar to the range of apparent stresses for earthquakes in continental settings, with peak values of about 8 MPa in each case. For earthquakes in compressional tectonic settings, peak apparent stresses at a given depth are substantially greater than corresponding peak values from events in extensional settings; this suggests that crustal strength, inferred from laboratory measurements, may be a limiting factor. Lower bounds on shear stresses inferred from the apparent stress distribution of the 1995 Kobe earthquake are consistent with tectonic-stress estimates reported by Spudich et al. (1998), based partly on slip-vector rake changes.

Concept and Analysis of a Satellite for Space-Based Radio Detection of Ultra-High Energy Cosmic Rays

NASA Astrophysics Data System (ADS)

Romero-Wolf, Andrew; Gorham, P.; Booth, J.; Chen, P.; Duren, R. M.; Liewer, K.; Nam, J.; Saltzberg, D.; Schoorlemmer, H.; Wissel, S.; Zairfian, P.

2014-01-01

We present a concept for on-orbit radio detection of ultra-high energy cosmic rays (UHECRs) that has the potential to provide collection rates of ~100 events per year for energies above 10^20 eV. The synoptic wideband orbiting radio detector (SWORD) mission's high event statistics at these energies combined with the pointing capabilities of a space-borne antenna array could enable charged particle astronomy. The detector concept is based on ANITA's successful detection UHECRs where the geosynchrotron radio signal produced by the extended air shower is reflected off the Earth's surface and detected in flight.

Wave energy transfer in elastic half-spaces with soft interlayers.

PubMed

Glushkov, Evgeny; Glushkova, Natalia; Fomenko, Sergey

2015-04-01

The paper deals with guided waves generated by a surface load in a coated elastic half-space. The analysis is based on the explicit integral and asymptotic expressions derived in terms of Green's matrix and given loads for both laminate and functionally graded substrates. To perform the energy analysis, explicit expressions for the time-averaged amount of energy transferred in the time-harmonic wave field by every excited guided or body wave through horizontal planes and lateral cylindrical surfaces have been also derived. The study is focused on the peculiarities of wave energy transmission in substrates with soft interlayers that serve as internal channels for the excited guided waves. The notable features of the source energy partitioning in such media are the domination of a single emerging mode in each consecutive frequency subrange and the appearance of reverse energy fluxes at certain frequencies. These effects as well as modal and spatial distribution of the wave energy coming from the source into the substructure are numerically analyzed and discussed.

Surface modification of polypropylene based particle foams

NASA Astrophysics Data System (ADS)

Schreier, P.; Trassl, C.; Altstädt, V.

2014-05-01

This paper deals with the modification of the surface properties of expanded polypropylene (EPP). EPP is a semi-hard to soft elastic thermoplastic foam. The characteristic surface of EPP shows process-related steam nozzle imprints and gussets. Therefore EPP does not satisfy the quality requirements for visible automotive applications. In order to meet these demands, plastic surfaces are usually enhanced with functional or decorative coatings, e.g. textiles, plastic films or paint. The coating of plastics with low surface energies such as PP often leads to adhesion problems by reason of the missing polar and functional groups. This paper gives an evaluation of activation and pre-treatment methods of EPP, with the aim to identify the most suitable pre-treatment method. For this purpose five typical surface treatment methods - flame treatment, corona, fluorination, atmospheric and low-pressure plasma - were performed on EPP samples. As a comparison criterion the maximum increase in the adhesion force between a polyurethane-based coating and the modified EPP substrate was selected. Moreover the influence of the selected pre-treatment method on the increase in the total surface energy and its polar component was investigated by the drop shape analysis method. The results showed that the contact angle measurement is a suitable method to determine the polar and disperse fractions of the surface tension of EPP. Furthermore, all performed methods increased the adhesion of EPP.

Effect of Surface Nonequilibrium Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kang; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using finite-rate gas/surface interaction model provides time-accurate solutions for multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal Response and Ablation Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas momentum conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of gas/surface interaction chemistry between air and carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was a Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Gokcen, Tahir

2012-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Surface charges and J H Poynting’s disquisitions on energy transfer in electrical circuits

NASA Astrophysics Data System (ADS)

Matar, M.; Welti, R.

2017-11-01

In this paper we review applications given by J H Poynting (1884) on the transfer of electromagnetic energy in DC circuits. These examples were strongly criticized by O Heaviside (1887). Heaviside stated that Poynting had a misconception about the nature of the electric field in the vicinity of a wire through which a current flows. The historical review of this conflict and its resolution based on the consideration of electrical charges on the surface of the wires can be useful for student courses on electromagnetism or circuit theory.

Exploring a potential energy surface by machine learning for characterizing atomic transport

NASA Astrophysics Data System (ADS)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Shock wave properties of anorthosite and gabbro

NASA Technical Reports Server (NTRS)

Boslough, M. B.; Ahrens, T. J.

1984-01-01

Hugoniot data on San Gabriel anorthosite and San Marcos gabbro to 11 GPA are presented. Release paths in the stress-density plane and sound velocities are reported as determined from particl velocity data. Electrical interference effects precluded the determination of accurate release paths for the gabbro. Because of the loss of shear strength in the shocked state, the plastic behavior exhibited by anorthosite indicates that calculations of energy partitioning due to impact onto planetary surfaces based on elastic-plastic models may underestimate the amount of internal energy deposited in the impacted surface material.

Using a thermal-based two source energy balance model with time-differencing to estimate surface energy fluxes with day-night MODIS observations

NASA Astrophysics Data System (ADS)

Guzinski, R.; Anderson, M. C.; Kustas, W. P.; Nieto, H.; Sandholt, I.

2013-07-01

The Dual Temperature Difference (DTD) model, introduced by Norman et al. (2000), uses a two source energy balance modelling scheme driven by remotely sensed observations of diurnal changes in land surface temperature (LST) to estimate surface energy fluxes. By using a time-differential temperature measurement as input, the approach reduces model sensitivity to errors in absolute temperature retrieval. The original formulation of the DTD required an early morning LST observation (approximately 1 h after sunrise) when surface fluxes are minimal, limiting application to data provided by geostationary satellites at sub-hourly temporal resolution. The DTD model has been applied primarily during the active growth phase of agricultural crops and rangeland vegetation grasses, and has not been rigorously evaluated during senescence or in forested ecosystems. In this paper we present modifications to the DTD model that enable applications using thermal observations from polar orbiting satellites, such as Terra and Aqua, with day and night overpass times over the area of interest. This allows the application of the DTD model in high latitude regions where large viewing angles preclude the use of geostationary satellites, and also exploits the higher spatial resolution provided by polar orbiting satellites. A method for estimating nocturnal surface fluxes and a scheme for estimating the fraction of green vegetation are developed and evaluated. Modification for green vegetation fraction leads to significantly improved estimation of the heat fluxes from the vegetation canopy during senescence and in forests. When the modified DTD model is run with LST measurements acquired with the Moderate Resolution Imaging Spectroradiometer (MODIS) on board the Terra and Aqua satellites, generally satisfactory agreement with field measurements is obtained for a number of ecosystems in Denmark and the United States. Finally, regional maps of energy fluxes are produced for the Danish Hydrological ObsErvatory (HOBE) in western Denmark, indicating realistic patterns based on land use.

Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

2017-04-01

A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress. The approach is used to develop a relationship between the temperature dependence of the step free energy (γst) and step excess quantities for energy and stress that can be readily calculated by atomistic simulations. We demonstrate the application of this formalism in thermodynamic-integration (TI) calculations of the step free energy, based on molecular-dynamics simulations, considering <110 > steps on the {111 } surface of a classical potential model for elemental Cu. In this application we employ the Frenkel-Ladd approach to compute the reference value of γst for the TI calculations. Calculated results for excess energy and stress show relatively weak temperature dependencies up to a homologous temperature of approximately 0.6, above which these quantities increase strongly and the step stress becomes more isotropic. From the calculated excess quantities we compute γst over the temperature range from zero up to the melting point (Tm). We find that γst remains finite up to Tm, indicating the absence of a roughening temperature for this {111 } surface facet, but decreases by roughly fifty percent from the zero-temperature value. The strongest temperature dependence occurs above homologous temperatures of approximately 0.6, where the step becomes configurationally disordered due to the formation of point defects and appreciable capillary fluctuations.

The role of energetic ions from plasma in the creation of nanostructured materials and stable polymer surface treatments

NASA Astrophysics Data System (ADS)

Bilek, M. M. M.; Newton-McGee, K.; McKenzie, D. R.; McCulloch, D. G.

2006-01-01

Plasma processes for the synthesis of new materials as thin films have enabled the production of a wide variety of new materials. These include meta-stable phases, which are not readily found in nature, and more recently, materials with structure on the nanoscale. Study of plasma synthesis processes at the fundamental level has revealed that ion energy, depositing flux and growth surface temperature are the critical parameters affecting the microstructure and the properties of the thin film materials formed. In this paper, we focus on the role of ion flux and impact energy in the creation of thin films with nanoscale structure in the form of multilayers. We describe three synthesis strategies, based on the extraction of ions from plasma sources and involving modulation of ion flux and ion energy. The microstructure, intrinsic stress and physical properties of the multilayered samples synthesized are studied and related back to the conditions at the growth surface during deposition. When energetic ions of a non-condensing species are used, it is possible to place active groups on the surfaces of materials such as polymers. These active groups can then be used as bonding sites in subsequent chemical attachment of proteins or other macromolecules. If the energy of the non-condensing ions is increased to a few keV then modified layers buried under the surface can be produced. Here we describe a method by which the aging effect, which is often observed in plasma surface modifications on polymers, can be reduced and even eliminated using high energy ion bombardment.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.

PubMed

Wang, Yimin; Bowman, Joel M; Kamarchik, Eugene

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na(+)H2O, F(-)H2O, and Cl(-)H2O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H2O potentials are permutationally invariant fits to roughly 20,000 coupled cluster CCSD(T) energies (awCVTZ basis for Na(+) and aVTZ basis for Cl(-) and F(-)), over a large range of distances and H2O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations.

PubMed

Huang, Ming; Dissanayake, Thakshila; Kuechler, Erich; Radak, Brian K; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M

2017-09-12

The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have difficulty modeling deoxyribose and ribose sugar ring puckers and thus limit their predictive value in the study of RNA and DNA systems. A method has been introduced in our previous work to improve the description of the sugar puckering conformational landscape that uses a multidimensional B-spline correction map (BMAP correction) for systems involving intrinsically coupled torsion angles. This method greatly improved the adiabatic potential energy surface profiles of DNA and RNA sugar rings relative to high-level ab initio methods even for highly problematic NDDO-based models. In the present work, a BMAP correction is developed, implemented, and tested in molecular dynamics simulations using the AM1/d-PhoT semiempirical Hamiltonian for biological phosphoryl transfer reactions. Results are presented for gas-phase adiabatic potential energy surfaces of RNA transesterification model reactions and condensed-phase QM/MM free energy surfaces for nonenzymatic and RNase A-catalyzed transesterification reactions. The results show that the BMAP correction is stable, efficient, and leads to improvement in both the potential energy and free energy profiles for the reactions studied, as compared with ab initio and experimental reference data. Exploration of the effect of the size of the quantum mechanical region indicates the best agreement with experimental reaction barriers occurs when the full CpA dinucleotide substrate is treated quantum mechanically with the sugar pucker correction.

Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy.

PubMed

Soley, Micheline B; Markmann, Andreas; Batista, Victor S

2018-06-12

We introduce the so-called "Classical Optimal Control Optimization" (COCO) method for global energy minimization based on the implementation of the diffeomorphic modulation under observable-response-preserving homotopy (DMORPH) gradient algorithm. A probe particle with time-dependent mass m( t;β) and dipole μ( r, t;β) is evolved classically on the potential energy surface V( r) coupled to an electric field E( t;β), as described by the time-dependent density of states represented on a grid, or otherwise as a linear combination of Gaussians generated by the k-means clustering algorithm. Control parameters β defining m( t;β), μ( r, t;β), and E( t;β) are optimized by following the gradients of the energy with respect to β, adapting them to steer the particle toward the global minimum energy configuration. We find that the resulting COCO algorithm is capable of resolving near-degenerate states separated by large energy barriers and successfully locates the global minima of golf potentials on flat and rugged surfaces, previously explored for testing quantum annealing methodologies and the quantum optimal control optimization (QuOCO) method. Preliminary results show successful energy minimization of multidimensional Lennard-Jones clusters. Beyond the analysis of energy minimization in the specific model systems investigated, we anticipate COCO should be valuable for solving minimization problems in general, including optimization of parameters in applications to machine learning and molecular structure determination.

Surface structure and stability of partially hydroxylated silica surfaces

DOE PAGES

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

2017-04-04

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

Requirements for energy based constitutive modeling in tire mechanics

NASA Technical Reports Server (NTRS)

Luchini, John R.; Peters, Jim M.; Mars, Will V.

1995-01-01

The history, requirements, and theoretical basis of a new energy based constitutive model for (rubber) material elasticity, hysteresis, and failure are presented. Energy based elasticity is handled by many constitutive models, both in one dimension and in three dimensions. Conversion of mechanical energy to heat can be modeled with viscoelasticity or as structural hysteresis. We are seeking unification of elasticity, hysteresis, and failure mechanisms such as fatigue and wear. An energy state characterization for failure criteria of (rubber) materials may provide this unification and also help explain the interaction of temperature effects with failure mechanisms which are described as creation of growth of internal crack surface. Improved structural modeling of tires with FEM should result from such a unified constitutive theory. The theory will also guide experimental work and should enable better interpretation of the results of computational stress analyses.

Particle Engineering in Pharmaceutical Solids Processing: Surface Energy 
Considerations

PubMed Central

Williams, Daryl R.

2015-01-01

During the past 10 years particle engineering in the pharmaceutical industry has become a topic of increasing importance. Engineers and pharmacists need to understand and control a range of key unit manufacturing operations such as milling, granulation, crystallisation, powder mixing and dry powder inhaled drugs which can be very challenging. It has now become very clear that in many of these particle processing operations, the surface energy of the starting, intermediate or final products is a key factor in understanding the processing operation and or the final product performance. This review will consider the surface energy and surface energy heterogeneity of crystalline solids, methods for the measurement of surface energy, effects of milling on powder surface energy, adhesion and cohesion on powder mixtures, crystal habits and surface energy, surface energy and powder granulation processes, performance of DPI systems and finally crystallisation conditions and surface energy. This review will conclude that the importance of surface energy as a significant factor in understanding the performance of many particulate pharmaceutical products and processes has now been clearly established. It is still nevertheless, work in progress both in terms of development of methods and establishing the limits for when surface energy is the key variable of relevance. PMID:25876912

Rotational excitations in para-H2+para-H2 collisions: full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.

PubMed

Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

2008-02-14

We study the process of rotational excitation in the collisions of para-H(2) with para-H(2) by propagating wave packets with the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Transition probabilities are then calculated by the method of Tannor and Weeks based on time-correlation functions. Calculations were carried out up to a total angular momentum of J=70 to compute integral cross sections up to 1.2 eV in collision energy and thermal rate coefficients from 100 to 3000 K. The process is studied on the full-dimensional potential energy surface of Boothroyd-Martin-Keogh-Peterson (BMKP) as well as on the rigid rotor surface of Diep and Johnson. We test the validity of the rigid rotor approximation by also considering two rigid rotor restrictions of the BMKP potential energy surface (PES). Additionally, we investigate a variant of the BMKP PES suggested by Pogrebnya and Clary [Chem. Phys. Lett. 363, 523 (2002)] with reduced anisotropy. We compare our results with previous theoretical data for the cross sections and with experimental data for the rate coefficients at low temperatures.

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.

Dynamics of ionization of H2 by Ne*(3P) investigated by electron spectroscopy

NASA Astrophysics Data System (ADS)

Noroski, Joseph H.; Siska, P. E.

2006-10-01

The Penning ionization reaction Ne*(2p53sP3)+H2→[NeH2]++e- has been studied in crossed supersonic molecular beams with electron-energy analysis at four collision energies E =1.83, 2.50, 3.16, and 3.89kcal/mol. The electron kinetic-energy spectra, which directly reflect the ionizing transition region, show resolved peaks assignable to v'=0-4 of H2+. The vibrational populations deviate systematically from Franck-Condon behavior, suggesting that the discrete-continuum coupling increases with H2 bond stretching. Each peak displays both increasing breadth and increasing blueshift with increasing E, and the blueshift also increases with increasing v'. The first two properties are consistent with a predominantly repulsive excited-state potential-energy surface, while the last is speculated to be a reflection of the rHH dependence of the ionic surface. Quantum scattering calculations based on ab initio potential surfaces for the excited and ionic states in spherical and infinite-order-sudden rigid rotor approximations are in semiquantitative agreement with the measurements. Discrepancies suggest changes in the imaginary, absorptive part of the excited surface, which probably can be best effected by multiproperty fitting calculations.

[Can the local energy minimization refine the PDB structures of different resolution universally?].

PubMed

Godzi, M G; Gromova, A P; Oferkin, I V; Mironov, P V

2009-01-01

The local energy minimization was statistically validated as the refinement strategy for PDB structure pairs of different resolution. Thirteen pairs of structures with the only difference in resolution were extracted from PDB, and the structures of 11 identical proteins obtained by different X-ray diffraction techniques were represented. The distribution of RMSD value was calculated for these pairs before and after the local energy minimization of each structure. The MMFF94 field was used for energy calculations, and the quasi-Newton method was used for local energy minimization. By comparison of these two RMSD distributions, the local energy minimization was proved to statistically increase the structural differences in pairs so that it cannot be used for refinement purposes. To explore the prospects of complex refinement strategies based on energy minimization, randomized structures were obtained by moving the initial PDB structures as far as the minimized structures had been moved in a multidimensional space of atomic coordinates. For these randomized structures, the RMSD distribution was calculated and compared with that for minimized structures. The significant differences in their mean values proved the energy surface of the protein to have only few minima near the conformations of different resolution obtained by X-ray diffraction for PDB. Some other results obtained by exploring the energy surface near these conformations are also presented. These results are expected to be very useful for the development of new protein refinement strategies based on energy minimization.

The Effect of Multiple Surface Treatments on Biological Properties of Ti-6Al-4V Alloy

NASA Astrophysics Data System (ADS)

Parsikia, Farhang; Amini, Pupak; Asgari, Sirous

2014-09-01

In this research, the effect of various surface treatments including laser processing, grit blasting and anodizing on chemical structure, surface topography, and bioactivity of Ti-6Al-4V was investigated. Six groups of samples were prepared by a combination of two alternative laser processes, grit blasting and anodizing. Selected samples were first evaluated using microanalysis techniques and contact roughness testing and were then exposed to in vitro environment. Scanning electron microscopy was used to characterize the corresponding final surface morphologies. Weight measurement and atomic absorption tests were employed for determination of bioactivity limits of different surface conditions. Based on the data obtained in this study, low-energy laser processing generally yields a better biological response. The maximum bioactivity was attained in those samples exposed to a three step treatment including low-energy laser treatment followed by grit blasting and anodizing.

Spontaneous Spreading of a Droplet: The Role of Solid Continuity and Advancing Contact Angle.

PubMed

Jiang, Youhua; Sun, Yujin; Drelich, Jaroslaw W; Choi, Chang-Hwan

2018-05-01

Spontaneous spreading of a droplet on a solid surface is poorly understood from a macroscopic level down to a molecular level. Here, we investigate the effect of surface topography and wettability on spontaneous spreading of a water droplet. Spreading force is measured for a suspended droplet that minimizes interference of kinetic energy in the spontaneous spreading during its contact with solid surfaces of discontinuous (pillar) and continuous (pore) patterns with various shapes and dimensions. Results show that a droplet cannot spread spontaneously on pillared surfaces regardless of their shapes or dimensions because of the solid discontinuity. On the contrary, a droplet on pored surfaces can undergo spontaneous spreading whose force increases with a decrease in the advancing contact angle. Theoretical models based on both the system free energy and capillary force along the contact line validate the direct and universal dependency of the spontaneous spreading force on the advancing contact angle.

Energy conversion device and method of reducing friction therein

DOEpatents

Solovyeva, Lyudmila Mikhaylovna; Jansson, Kyle S; Elmoursi, Alaa AbdelAzim; Zhu, Dong; Milner, Robert; Daughterty, Early Eugene; Higdon, Clifton Baxter; Elagamy, Kamel Abdel-Khalik; Hicks, Aaron Michael

2013-10-08

A device configured for converting energy includes a first surface, a second surface configured for moving with respect to the first surface during operation of the device, and a coating disposed on at least one of the first surface and the second surface. The coating includes a first layer of a ceramic alloy represented by the general formula AlMgB.sub.14--X, wherein X is present in an amount of from 0 to 70 parts by weight based on 100 parts by weight of the ceramic alloy and is a doping agent selected from the group of Group IV elements and borides and nitrides thereof, and a second layer disposed on the first layer and including carbon in a gradient concentration. The coating has a hardness of from 10 to 20 GPa and a coefficient of friction of less than or equal to 0.12.

Effects of copper amine treatments on mechanical, biological and surface/interphase properties of poly (vinyl chloride)/wood composites

NASA Astrophysics Data System (ADS)

Jiang, Haihong

2005-11-01

The copper ethanolamine (CuEA) complex was used as a wood surface modifier and a coupling agent for wood-PVC composites. Mechanical properties of composites, such as unnotched impact strength, flexural strength and flexural toughness, were significantly increased, and fungal decay weight loss was dramatically decreased by wood surface copper amine treatments. It is evident that copper amine was a very effective coupling agent and decay inhibitor for PVC/wood flour composites, especially in high wood flour loading level. A DSC study showed that the heat capacity differences (DeltaCp) of composites before and after PVC glass transition were reduced by adding wood particles. A DMA study revealed that the movements of PVC chain segments during glass transition were limited and obstructed by the presence of wood molecule chains. This restriction effect became stronger by increasing wood flour content and by using Cu-treated wood flour. Wood flour particles acted as "physical cross-linking points" inside the PVC matrix, resulting in the absence of the rubbery plateau of PVC and higher E', E'' above Tg, and smaller tan delta peaks. Enhanced mechanical performances were attributed to the improved wetting condition between PVC melts and wood surfaces, and the formation of a stronger interphase strengthened by chemical interactions between Cu-treated wood flour and the PVC matrix. Contact angles of PVC solution drops on Cu-treated wood surfaces were decreased dramatically compared to those on the untreated surfaces. Acid-base (polar), gammaAB, electron-acceptor (acid) (gamma +), electron-donor (base) (gamma-) surface energy components and the total surface energies increased after wood surface Cu-treatments, indicating a strong tendency toward acid-base or polar interactions. Improved interphase and interfacial adhesion were further confirmed by measuring interfacial shear strength between wood and the PVC matrix.

A new method for finding the minimum free energy pathway of ions and small molecule transportation through protein based on 3D-RISM theory and the string method

NASA Astrophysics Data System (ADS)

Yoshida, Norio

2018-05-01

A new method for finding the minimum free energy pathway (MFEP) of ions and small molecule transportation through a protein based on the three-dimensional reference interaction site model (3D-RISM) theory combined with the string method has been proposed. The 3D-RISM theory produces the distribution function, or the potential of mean force (PMF), for transporting substances around the given protein structures. By applying the string method to the PMF surface, one can readily determine the MFEP on the PMF surface. The method has been applied to consider the Na+ conduction pathway of channelrhodopsin as an example.

One step shift towards flexible supercapacitors based on carbon nanotubes - A review

NASA Astrophysics Data System (ADS)

Yar, A.; Dennis, J. O.; Mohamed, N. M.; Mumtaz, A.; Irshad, M. I.; Ahmad, F.

2014-10-01

Supercapacitors have emerged as prominent energy storage devices that offer high energy density compared to conventional capacitors and high power density which is not found in batteries. Carbon nanotubes (CNTs) because of their high surface area and tremendous electrical properties are used as electrode material for supercapacitors. In this review we focused on the factors like surface area, role of the electrolyte and techniques adopted to improve performance of CNTs based supercapacitors. The supercapacitors are widely tested in liquid electrolytes which are normally hazardous in nature, toxic, flammable and their leakage has safety concerns. This review also focuses on research which is replacing these unsafe electrolytes by solid electrolytes with the combination of low cost CNTs deposited flexible supports for supercapacitors.

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface.

PubMed

Liu, Yang; Huang, Yin; Ma, Jianyi; Li, Jun

2018-02-15

Collision energy transfer plays an important role in gas phase reaction kinetics and relaxation of excited molecules. However, empirical treatments are generally adopted for the collisional energy transfer in the master equation based approach. In this work, classical trajectory approach is employed to investigate the collision energy transfer dynamics in the C 2 H 2 -Ne system. The entire potential energy surface is described as the sum of the C 2 H 2 potential and interaction potential between C 2 H 2 and Ne. It is highlighted that both parts of the entire potential are highly accurate. In particular, the interaction potential is fit to ∼41 300 configurations determined at the level of CCSD(T)-F12a/cc-pCVTZ-F12 with the counterpoise correction. Collision energy transfer dynamics are then carried out on this benchmark potential and the widely used Lennard-Jones and Buckingham interaction potentials. Energy transfers and related probability densities at different collisional energies are reported and discussed.

A Novel Low Energy Electron Microscope for DNA Sequencing and Surface Analysis

PubMed Central

Mankos, M.; Shadman, K.; Persson, H.H.J.; N’Diaye, A.T.; Schmid, A.K.; Davis, R.W.

2014-01-01

Monochromatic, aberration-corrected, dual-beam low energy electron microscopy (MAD-LEEM) is a novel technique that is directed towards imaging nanostructures and surfaces with sub-nanometer resolution. The technique combines a monochromator, a mirror aberration corrector, an energy filter, and dual beam illumination in a single instrument. The monochromator reduces the energy spread of the illuminating electron beam, which significantly improves spectroscopic and spatial resolution. Simulation results predict that the novel aberration corrector design will eliminate the second rank chromatic and third and fifth order spherical aberrations, thereby improving the resolution into the sub-nanometer regime at landing energies as low as one hundred electron-Volts. The energy filter produces a beam that can extract detailed information about the chemical composition and local electronic states of non-periodic objects such as nanoparticles, interfaces, defects, and macromolecules. The dual flood illumination eliminates charging effects that are generated when a conventional LEEM is used to image insulating specimens. A potential application for MAD-LEEM is in DNA sequencing, which requires high resolution to distinguish the individual bases and high speed to reduce the cost. The MAD-LEEM approach images the DNA with low electron impact energies, which provides nucleobase contrast mechanisms without organometallic labels. Furthermore, the micron-size field of view when combined with imaging on the fly provides long read lengths, thereby reducing the demand on assembling the sequence. Experimental results from bulk specimens with immobilized single-base oligonucleotides demonstrate that base specific contrast is available with reflected, photo-emitted, and Auger electrons. Image contrast simulations of model rectangular features mimicking the individual nucleotides in a DNA strand have been developed to translate measurements of contrast on bulk DNA to the detectability of individual DNA bases in a sequence. PMID:24524867

A novel low energy electron microscope for DNA sequencing and surface analysis.

PubMed

Mankos, M; Shadman, K; Persson, H H J; N'Diaye, A T; Schmid, A K; Davis, R W

2014-10-01

Monochromatic, aberration-corrected, dual-beam low energy electron microscopy (MAD-LEEM) is a novel technique that is directed towards imaging nanostructures and surfaces with sub-nanometer resolution. The technique combines a monochromator, a mirror aberration corrector, an energy filter, and dual beam illumination in a single instrument. The monochromator reduces the energy spread of the illuminating electron beam, which significantly improves spectroscopic and spatial resolution. Simulation results predict that the novel aberration corrector design will eliminate the second rank chromatic and third and fifth order spherical aberrations, thereby improving the resolution into the sub-nanometer regime at landing energies as low as one hundred electron-Volts. The energy filter produces a beam that can extract detailed information about the chemical composition and local electronic states of non-periodic objects such as nanoparticles, interfaces, defects, and macromolecules. The dual flood illumination eliminates charging effects that are generated when a conventional LEEM is used to image insulating specimens. A potential application for MAD-LEEM is in DNA sequencing, which requires high resolution to distinguish the individual bases and high speed to reduce the cost. The MAD-LEEM approach images the DNA with low electron impact energies, which provides nucleobase contrast mechanisms without organometallic labels. Furthermore, the micron-size field of view when combined with imaging on the fly provides long read lengths, thereby reducing the demand on assembling the sequence. Experimental results from bulk specimens with immobilized single-base oligonucleotides demonstrate that base specific contrast is available with reflected, photo-emitted, and Auger electrons. Image contrast simulations of model rectangular features mimicking the individual nucleotides in a DNA strand have been developed to translate measurements of contrast on bulk DNA to the detectability of individual DNA bases in a sequence. Copyright © 2014 Elsevier B.V. All rights reserved.

A novel low energy electron microscope for DNA sequencing and surface analysis

DOE PAGES

Mankos, M.; Shadman, K.; Persson, H. H. J.; ...

2014-01-31

Monochromatic, aberration-corrected, dual-beam low energy electron microscopy (MAD-LEEM) is a novel technique that is directed towards imaging nanostructures and surfaces with sub-nanometer resolution. The technique combines a monochromator, a mirror aberration corrector, an energy filter, and dual beam illumination in a single instrument. The monochromator reduces the energy spread of the illuminating electron beam, which significantly improves spectroscopic and spatial resolution. Simulation results predict that the novel aberration corrector design will eliminate the second rank chromatic and third and fifth order spherical aberrations, thereby improving the resolution into the sub-nanometer regime at landing energies as low as one hundred electron-Volts.more » The energy filter produces a beam that can extract detailed information about the chemical composition and local electronic states of non-periodic objects such as nanoparticles, interfaces, defects, and macromolecules. The dual flood illumination eliminates charging effects that are generated when a conventional LEEM is used to image insulating specimens. A potential application for MAD-LEEM is in DNA sequencing, which requires high resolution to distinguish the individual bases and high speed to reduce the cost. The MAD-LEEM approach images the DNA with low electron impact energies, which provides nucleobase contrast mechanisms without organometallic labels. Furthermore, the micron-size field of view when combined with imaging on the fly provides long read lengths, thereby reducing the demand on assembling the sequence. Finally, experimental results from bulk specimens with immobilized single-base oligonucleotides demonstrate that base specific contrast is available with reflected, photo-emitted, and Auger electrons. Image contrast simulations of model rectangular features mimicking the individual nucleotides in a DNA strand have been developed to translate measurements of contrast on bulk DNA to the detectability of individual DNA bases in a sequence.« less

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

DOE PAGES

Osborn, David L.

2017-03-15

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential andmore » well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.« less

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

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

Osborn, David L.

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential andmore » well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.« less

Stair-Step Particle Flux Spectra on the Lunar Surface: Evidence for Nonmonotonic Potentials?

NASA Technical Reports Server (NTRS)

Collier, Michael R.; Newheart, Anastasia; Poppe, Andrew R.; Hills, H. Kent; Farrell, William M.

2016-01-01

We present examples of unusual "stair-step" differential flux spectra observed by the Apollo 14 Suprathermal Ion Detector Experiment on the lunar dayside surface in Earth's magnetotail. These spectra exhibit a relatively constant differential flux below some cutoff energy and then drop off precipitously, by about an order of magnitude or more, at higher energies. We propose that these spectra result from photoions accelerated on the lunar dayside by nonmonotonic potentials (i.e.,potentials that do not decay to zero monotonically) and present a model for the expected differential flux. The energy of the cutoff and the magnitude of the differential flux are related to the properties of the local space environment and are consistent with the observed flux spectra. If this interpretation is correct, these surface-based ion observations provide a unique perspective that both complements and enhances the conclusions obtained by remote-sensing orbiter observations on the Moon's exospheric and electrostatic properties.

Superhydrophobic nanofluidic channels for enhanced electrokinetic conversion

NASA Astrophysics Data System (ADS)

Checco, Antonio; Al Hossain, Aktaruzzaman; Rahmani, Amir; Black, Charles; Doerk, Gregory; Colosqui, Carlos

2017-11-01

We present current efforts in the development of novel slit nanofluidic channels with superhydrophobic nanostructured surfaces designed to enhance hydrodynamic conductivity and improve selective transport and electrokinetic energy conversion efficiencies (mechanical-electrical energy conversion). The nanochannels are fabricated on silicon wafers using UV lithography, and their internal surface is patterned with conical nanostructures (feature size and spacing 30 nm) defined by block copolymer self-assembly and plasma etching. These nanostructures are rendered superhydrophobic by passivation with a hydrophobic silane monolayer. We experimentally characterize hydrodynamic conductivity, effective zeta potentials, and eletrokinetic flows for the patterned nanochannels, comparing against control channels with bare surfaces. Experimental observations are rationalized using both continuum-based modeling and molecular dynamics simulations. Scientific and technical knowledge produced by this work is particularly relevant for sustainable energy conversion and storage, separation processes and water treatment using nanoporous materials. The ONR Contract # N000141613178 and NSF-CBET award# 1605809.

Prediction of Protein-Protein Interaction Sites Using Electrostatic Desolvation Profiles

PubMed Central

Fiorucci, Sébastien; Zacharias, Martin

2010-01-01

Abstract Protein-protein complex formation involves removal of water from the interface region. Surface regions with a small free energy penalty for water removal or desolvation may correspond to preferred interaction sites. A method to calculate the electrostatic free energy of placing a neutral low-dielectric probe at various protein surface positions has been designed and applied to characterize putative interaction sites. Based on solutions of the finite-difference Poisson equation, this method also includes long-range electrostatic contributions and the protein solvent boundary shape in contrast to accessible-surface-area-based solvation energies. Calculations on a large set of proteins indicate that in many cases (>90%), the known binding site overlaps with one of the six regions of lowest electrostatic desolvation penalty (overlap with the lowest desolvation region for 48% of proteins). Since the onset of electrostatic desolvation occurs even before direct protein-protein contact formation, it may help guide proteins toward the binding region in the final stage of complex formation. It is interesting that the probe desolvation properties associated with residue types were found to depend to some degree on whether the residue was outside of or part of a binding site. The probe desolvation penalty was on average smaller if the residue was part of a binding site compared to other surface locations. Applications to several antigen-antibody complexes demonstrated that the approach might be useful not only to predict protein interaction sites in general but to map potential antigenic epitopes on protein surfaces. PMID:20441756

Quantum vs Classical Mechanics for a 'Simple' Dissociation Reaction. Should They Give the Same Results?

NASA Astrophysics Data System (ADS)

Holloway, Stephen

1997-03-01

When performing molecular dynamical simulations on light systems at low energies, there is always the risk of producing data that bear no similarity to experiment. Indeed, John Barker himself was particularly anxious about treating Ar scattering from surfaces using classical mechanics where it had been shown experimentally in his own lab that diffraction occurs. In such cases, the correct procedure is probably to play the trump card "... well of course, quantum effects will modify this so that....." and retire gracefully. For our particular interests, the tables are turned in that we are interested in gas-surface dynamical studies for highly quantized systems, but would be interested to know when it is possible to use classical mechanics in order that a greater dimensionality might be treated. For molecular dissociation and scattering, it has been oft quoted that the greater the number of degrees of freedom, the more appropriate is classical mechanics, primarily because of the mass averaging over the quantized dimensions. Is this true? We have been investigating the dissociation of hydrogen molecules at surfaces and in this talk I will present quantum results for dissociation and scattering, along with a novel method for their interpretation based upon adiabatic potential energy surfaces. Comparison with classical calculations will be made and conclusions drawn. a novel method for their interpretation based upon adiabatic potential energy surfaces

Monte Carlo simulations on atropisomerism of thienotriazolodiazepines applicable to slow transition phenomena using potential energy surfaces by ab initio molecular orbital calculations.

PubMed

Morikami, Kenji; Itezono, Yoshiko; Nishimoto, Masahiro; Ohta, Masateru

2014-01-01

Compounds with a medium-sized flexible ring often show atropisomerism that is caused by the high-energy barriers between long-lived conformers that can be isolated and often have different biological properties to each other. In this study, the frequency of the transition between the two stable conformers, aS and aR, of thienotriazolodiazepine compounds with flexible 7-membered rings was estimated computationally by Monte Carlo (MC) simulations and validated experimentally by NMR experiments. To estimate the energy barriers for transitions as precisely as possible, the potential energy (PE) surfaces used in the MC simulations were calculated by molecular orbital (MO) methods. To accomplish the MC simulations with the MO-based PE surfaces in a practical central processing unit (CPU) time, the MO-based PE of each conformer was pre-calculated and stored before the MC simulations, and then only referred to during the MC simulations. The activation energies for transitions calculated by the MC simulations agreed well with the experimental ΔG determined by the NMR experiments. The analysis of the transition trajectories of the MC simulations revealed that the transition occurred not only through the transition states, but also through many different transition paths. Our computational methods gave us quantitative estimates of atropisomerism of the thienotriazolodiazepine compounds in a practical period of time, and the method could be applicable for other slow-dynamics phenomena that cannot be investigated by other atomistic simulations.

Assessment of Climate Variability of the Greenland Ice Sheet: Integration of In Situ and Satellite Data

NASA Technical Reports Server (NTRS)

Steffen, K.; Abdalati, W.; Stroeve, J.; Nolin, A.; Box, J.; Key, J.; Zwally, J.; Stober, M.; Kreuter, J.

1996-01-01

The proposed research involves the application of multispectral satellite data in combination with ground truth measurements to monitor surface properties of the Greenland Ice Sheet which are essential for describing the energy and mass of the ice sheet. Several key components of the energy balance are parameterized using satellite data and in situ measurements. The analysis has been done for a 6 to 17 year time period in order to analyze the seasonal and interannual variations of the surface processes and the climatology. Our goal was to investigate to what accuracy and over what geographic areas large scale snow properties and radiative fluxes can be derived based upon a combination of available remote sensing and meteorological data sets. For the understanding of the surface processes a field program was designed to collect information on spectral albedo, specular reflectance, soot content, grain size and the physical properties of different snow types. Further, the radiative and turbulent fluxes at the ice/snow surface were monitored for the parameterization and interpretation of the satellite data. Highlights include AVHRR time series and surface based radiation measurements, passive microwave time series, and geodetic results from the ETH/CU camp.

Applications of KPFM-Based Approaches for Surface Potential and Electrochemical Measurements in Liquid

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

Collins, Liam F.; Weber, Stefan A. L.; Rodriguez, Brian

Kelvin probe force microscopy (KPFM) has been widely used to map nanoscale surface potentials of materials in ambient and ultra-high vacuum environments. However, to study and ultimately understand charge-related processes, e.g., in biological systems or to further improve energy storage devices such as electrochemical batteries, nanoscale surface potential measurements in liquid environments are required. Here, we describe the various implementations of KPFM-based approaches for measuring surface potentials in liquid environments. We provide practical guidelines for surface potential measurements and describe what other information can be obtained. Finally, we discuss potential applications and limitations of existing approaches and present possible solutionsmore » for the successful implementation of liquid KPFM.« less

Relationships between surface free energy, surface texture parameters and controlled drug release in hydrophilic matrices.

PubMed

Saurí, J; Suñé-Negre, J M; Díaz-Marcos, J; Vilana, J; Millán, D; Ticó, J R; Miñarro, M; Pérez-Lozano, P; García-Montoya, E

2015-01-15

The study of controlled release and drug release devices has been dominated by considerations of the bulk or average properties of material or devices. Yet the outermost surface atoms play a central role in their performance. The objective of this article has been to characterize the surface of hydrophilic matrix tablets using the contact angle (CA) method to ascertain the surface free energy, and atomic force microscopy (AFM) and confocal microscopy (CM) for the physical characterization of the surface of the hydrophilic matrix. The surface free energy results obtained show that hydroxypropylmethylcellulose K15M hinders the spreading of water on the surface of the tablet, such that the concentration of HPMC K15M increases the reaction rate of the hydrophobic interactions between the chains of HPMC K15M which increases with respect to the rate of penetration of water into the tablet. In this study, we developed a new method to characterize the swelling of the tablets and established a relationship between the new method based on microswelling and the swelling ratio parameter. The surface texture parameters have been determined and the morphology of the tablets of the different formulations and the evolution of the surface morphology after interacting with the water, swelling and forming a gel layer were characterized. This work represents significant progress in the characterization of matrix tablets. Copyright © 2014 Elsevier B.V. All rights reserved.

Snow specific surface area simulation using the one-layer snow model in the Canadian LAnd Surface Scheme (CLASS)

NASA Astrophysics Data System (ADS)

Roy, A.; Royer, A.; Montpetit, B.; Bartlett, P. A.; Langlois, A.

2012-12-01

Snow grain size is a key parameter for modeling microwave snow emission properties and the surface energy balance because of its influence on the snow albedo, thermal conductivity and diffusivity. A model of the specific surface area (SSA) of snow was implemented in the one-layer snow model in the Canadian LAnd Surface Scheme (CLASS) version 3.4. This offline multilayer model (CLASS-SSA) simulates the decrease of SSA based on snow age, snow temperature and the temperature gradient under dry snow conditions, whereas it considers the liquid water content for wet snow metamorphism. We compare the model with ground-based measurements from several sites (alpine, Arctic and sub-Arctic) with different types of snow. The model provides simulated SSA in good agreement with measurements with an overall point-to-point comparison RMSE of 8.1 m2 kg-1, and a RMSE of 4.9 m2 kg-1 for the snowpack average SSA. The model, however, is limited under wet conditions due to the single-layer nature of the CLASS model, leading to a single liquid water content value for the whole snowpack. The SSA simulations are of great interest for satellite passive microwave brightness temperature assimilations, snow mass balance retrievals and surface energy balance calculations with associated climate feedbacks.

Performance of five surface energy balance models for estimating daily evapotranspiration in high biomass sorghum

NASA Astrophysics Data System (ADS)

Wagle, Pradeep; Bhattarai, Nishan; Gowda, Prasanna H.; Kakani, Vijaya G.

2017-06-01

Robust evapotranspiration (ET) models are required to predict water usage in a variety of terrestrial ecosystems under different geographical and agrometeorological conditions. As a result, several remote sensing-based surface energy balance (SEB) models have been developed to estimate ET over large regions. However, comparison of the performance of several SEB models at the same site is limited. In addition, none of the SEB models have been evaluated for their ability to predict ET in rain-fed high biomass sorghum grown for biofuel production. In this paper, we evaluated the performance of five widely used single-source SEB models, namely Surface Energy Balance Algorithm for Land (SEBAL), Mapping ET with Internalized Calibration (METRIC), Surface Energy Balance System (SEBS), Simplified Surface Energy Balance Index (S-SEBI), and operational Simplified Surface Energy Balance (SSEBop), for estimating ET over a high biomass sorghum field during the 2012 and 2013 growing seasons. The predicted ET values were compared against eddy covariance (EC) measured ET (ETEC) for 19 cloud-free Landsat image. In general, S-SEBI, SEBAL, and SEBS performed reasonably well for the study period, while METRIC and SSEBop performed poorly. All SEB models substantially overestimated ET under extremely dry conditions as they underestimated sensible heat (H) and overestimated latent heat (LE) fluxes under dry conditions during the partitioning of available energy. METRIC, SEBAL, and SEBS overestimated LE regardless of wet or dry periods. Consequently, predicted seasonal cumulative ET by METRIC, SEBAL, and SEBS were higher than seasonal cumulative ETEC in both seasons. In contrast, S-SEBI and SSEBop substantially underestimated ET under too wet conditions, and predicted seasonal cumulative ET by S-SEBI and SSEBop were lower than seasonal cumulative ETEC in the relatively wetter 2013 growing season. Our results indicate the necessity of inclusion of soil moisture or plant water stress component in SEB models for the improvement of their performance, especially under too dry or wet environments.

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

Rimsza, J. M.; Jones, R. E.; Criscenti, L. J.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m 2 is calculated with the ClayFF force field, and 2.0 J/m 2 is calculated for the ReaxFF force field. The ClayFF surface energies aremore » consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m 2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m 2 for ClayFF and 0.8 J/m 2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m 2 with the ClayFF force field and to 0.2 J/m 2 with the ReaxFF force field. Experimental equilibrium surface energies are ~0.35 J/m 2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Furthermore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.« less

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

Habte, A.; Sengupta, M.; Wilcox, S.

Models to compute Global Horizontal Irradiance (GHI) and Direct Normal Irradiance (DNI) have been in development over the last 3 decades. These models can be classified as empirical or physical, based on the approach. Empirical models relate ground based observations with satellite measurements and use these relations to compute surface radiation. Physical models consider the radiation received from the earth at the satellite and create retrievals to estimate surface radiation. While empirical methods have been traditionally used for computing surface radiation for the solar energy industry the advent of faster computing has made operational physical models viable. The Global Solarmore » Insolation Project (GSIP) is an operational physical model from NOAA that computes GHI using the visible and infrared channel measurements from the GOES satellites. GSIP uses a two-stage scheme that first retrieves cloud properties and uses those properties in a radiative transfer model to calculate surface radiation. NREL, University of Wisconsin and NOAA have recently collaborated to adapt GSIP to create a 4 km GHI and DNI product every 30 minutes. This paper presents an outline of the methodology and a comprehensive validation using high quality ground based solar data from the National Oceanic and Atmospheric Administration (NOAA) Surface Radiation (SURFRAD) (http://www.srrb.noaa.gov/surfrad/sitepage.html) and Integrated Surface Insolation Study (ISIS) http://www.srrb.noaa.gov/isis/isissites.html), the Solar Radiation Research Laboratory (SRRL) at National Renewable Energy Laboratory (NREL), and Sun Spot One (SS1) stations.« less

Self-energy behavior away from the Fermi surface in doped Mott insulators.

PubMed

Merino, J; Gunnarsson, O; Kotliar, G

2016-02-03

We analyze self-energies of electrons away from the Fermi surface in doped Mott insulators using the dynamical cluster approximation to the Hubbard model. For large onsite repulsion, U, and hole doping, the magnitude of the self-energy for imaginary frequencies at the top of the band ([Formula: see text]) is enhanced with respect to the self-energy magnitude at the bottom of the band ([Formula: see text]). The self-energy behavior at these two [Formula: see text]-points is switched for electron doping. Although the hybridization is much larger for (0, 0) than for [Formula: see text], we demonstrate that this is not the origin of this difference. Isolated clusters under a downward shift of the chemical potential, [Formula: see text], at half-filling reproduce the overall self-energy behavior at (0, 0) and [Formula: see text] found in low hole doped embedded clusters. This happens although there is no change in the electronic structure of the isolated clusters. Our analysis shows that a downward shift of the chemical potential which weakly hole dopes the Mott insulator can lead to a large enhancement of the [Formula: see text] self-energy for imaginary frequencies which is not associated with electronic correlation effects, even in embedded clusters. Interpretations of the strength of electronic correlations based on self-energies for imaginary frequencies are, in general, misleading for states away from the Fermi surface.

Cascaded exciton energy transfer in a monolayer semiconductor lateral heterostructure assisted by surface plasmon polariton.

PubMed

Shi, Jinwei; Lin, Meng-Hsien; Chen, I-Tung; Mohammadi Estakhri, Nasim; Zhang, Xin-Quan; Wang, Yanrong; Chen, Hung-Ying; Chen, Chun-An; Shih, Chih-Kang; Alù, Andrea; Li, Xiaoqin; Lee, Yi-Hsien; Gwo, Shangjr

2017-06-26

Atomically thin lateral heterostructures based on transition metal dichalcogenides have recently been demonstrated. In monolayer transition metal dichalcogenides, exciton energy transfer is typically limited to a short range (~1 μm), and additional losses may be incurred at the interfacial regions of a lateral heterostructure. To overcome these challenges, here we experimentally implement a planar metal-oxide-semiconductor structure by placing a WS 2 /MoS 2 monolayer heterostructure on top of an Al 2 O 3 -capped Ag single-crystalline plate. We find that the exciton energy transfer range can be extended to tens of microns in the hybrid structure mediated by an exciton-surface plasmon polariton-exciton conversion mechanism, allowing cascaded exciton energy transfer from one transition metal dichalcogenides region supporting high-energy exciton resonance to a different transition metal dichalcogenides region in the lateral heterostructure with low-energy exciton resonance. The realized planar hybrid structure combines two-dimensional light-emitting materials with planar plasmonic waveguides and offers great potential for developing integrated photonic and plasmonic devices.Exciton energy transfer in monolayer transition metal dichalcogenides is limited to short distances. Here, Shi et al. fabricate a planar metal-oxide-semiconductor structure and show that exciton energy transfer can be extended to tens of microns, mediated by an exciton-surface-plasmon-polariton-exciton conversion mechanism.

Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach.

PubMed

Kumar, E Mathan; Rajkamal, A; Thapa, Ranjit

2017-11-14

First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH 2 (110) surface. Doping at first and second layer of MgH 2 (110) has a significant role in lowering the H 2 desorption (from surface) barrier energy, whereas the doping at third layer has no impact on the barrier energy. Molecular dynamics calculations are also performed to check the bonding strength, clusterization, and system stability. We study in details about the influence of doping on dehydrogenation, considering the screening factors such as formation enthalpy, bulk modulus, and gravimetric density. Screening based approach assist in finding Al and Sc as the best possible dopant in lowering of desorption temperature, while preserving similar gravimetric density and Bulk modulus as of pure MgH 2 system. The electron localization function plot and population analysis illustrate that the bond between Dopant-Hydrogen is mainly covalent, which weaken the Mg-Hydrogen bonds. Overall we observed that Al as dopant is suitable and surface doping can help in lowering the desorption temperature. So layer dependent doping studies can help to find the best possible reversible hydride based hydrogen storage materials.

An adhesive contact mechanics formulation based on atomistically induced surface traction

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

Fan, Houfu; Ren, Bo; Li, Shaofan, E-mail: shaofan@berkeley.edu

2015-12-01

In this work, we have developed a novel multiscale computational contact formulation based on the generalized Derjuguin approximation for continua that are characterized by atomistically enriched constitutive relations in order to study macroscopic interaction between arbitrarily shaped deformable continua. The proposed adhesive contact formulation makes use of the microscopic interaction forces between individual particles in the interacting bodies. In particular, the double-layer volume integral describing the contact interaction (energy, force vector, matrix) is converted into a double-layer surface integral through a mathematically consistent approach that employs the divergence theorem and a special partitioning technique. The proposed contact model is formulatedmore » in the nonlinear continuum mechanics framework and implemented using the standard finite element method. With no large penalty constant, the stiffness matrix of the system will in general be well-conditioned, which is of great significance for quasi-static analysis. Three numerical examples are presented to illustrate the capability of the proposed method. Results indicate that with the same mesh configuration, the finite element computation based on the surface integral approach is faster and more accurate than the volume integral based approach. In addition, the proposed approach is energy preserving even in a very long dynamic simulation.« less

The SeaFlux Turbulent Flux Dataset Version 1.0 Documentation

NASA Technical Reports Server (NTRS)

Clayson, Carol Anne; Roberts, J. Brent; Bogdanoff, Alec S.

2012-01-01

Under the auspices of the World Climate Research Programme (WCRP) Global Energy and Water cycle EXperiment (GEWEX) Data and Assessment Panel (GDAP), the SeaFlux Project was created to investigate producing a high-resolution satellite-based dataset of surface turbulent fluxes over the global oceans. The most current release of the SeaFlux product is Version 1.0; this represents the initial release of turbulent surface heat fluxes, associated near-surface variables including a diurnally varying sea surface temperature.

Visible and Thermal Imaging of Sea Ice and Open Water from Coast Guard Arctic Domain Awareness Flights

DTIC Science & Technology

2014-09-30

dropsondes, micro- aircraft), cloud top/base heights Arctic Ocean Surface Temperature project Steele Buoy drops for SLP , SST, SSS, & surface velocity...Colón & Vancas (NIC) Drop buoys for SLP , temperature and surface velocity Waves & Fetch in the MIZ Thompson SWIFTS buoys measuring wave energy...Expendable CTD, AXCP= Air Expendable Current Profiler, SLP = Sea Level atmospheric Pressure, SST= Seas Surface Temperature, A/C= aircraft, FSD= Floe Size Distribution, SIC=Sea Ice Concentration

Influence of polymorphism on the surface energetics of salmeterol xinafoate crystallized from supercritical fluids.

PubMed

Tong, Henry H Y; Shekunov, Boris Yu; York, Peter; Chow, Albert H L

2002-05-01

To characterize the surface thermodynamic properties of two polymorphic forms (I and II) of salmeterol xinafoate (SX) prepared from supercritical fluids and a commercial micronized SX (form 1) sample (MSX). Inverse gas chromatographic analysis was conducted on the SX samples at 30, 40, 50, and 60 degrees C using the following probes at infinite dilution: nonpolar probes (NPs; alkane C5-C9 series); and polar probes (PPs; i.e., dichloromethane, chloroform, acetone, ethyl acetate, diethyl ether, and tetrahydrofuran). Surface thermodynamic parameters of adsorption and Hansen solubility parameters were calculated from the retention times of the probes. The free energies of adsorption (- deltaG(A)) of the three samples obtained at various temperatures follow this order: SX-II > MSX approximately/= SX-I for the NPs; and SX-II > MSX > SX-I for the PPs. For both NPs and PPs, SX-II exhibits a less negative enthalpy of adsorption (deltaH(A)) and a much less negative entropy of adsorption (ASA) than MSX and SX-I, suggesting that the high -AGA of SX-II is contributed by a considerably reduced entropy loss. The dispersive component of surface free energy (gammas(D)) is the highest for MSX but the lowest for SX-II at all temperatures studied, whereas the specific component of surface free energy of adsorption (-deltaG(A)SP) is higher for SX-II than for SX-I. That SX-II displays the highest -deltaG(A) for the NP but the lowest gammasD of all the SX samples may be explained by the additional -AGA change associated with an increased mobility of the probe molecules on the less stable and more disordered SX-II surface. The acid and base parameters, K(A) and K(D) that were derived from deltaH(A)SP reveal significant differences in the relative acid and base properties among the samples. The calculated Hansen solubility parameters (deltaD, deltap, and deltaH) indicate that the surface of SX-II is the most polar and most energetic of all the three samples in terms of specific interactions (mostly hydrogen bonding). The metastable SX-II polymorph possesses a higher surface free energy, higher surface entropy, and a more polar surface than the stable SX-I polymorph.

Investigations into the climate of the South Pole

NASA Astrophysics Data System (ADS)

Town, Michael S.

Four investigations into the climate of the South Pole are presented. The general subjects of polar cloud cover, the surface energy balance in a stable boundary layer, subsurface energy transfer in snow, and modification of water stable isotopes in snow after deposition are investigated based on the historical data set from the South Pole. Clouds over the South Pole. A new, accurate cloud fraction time series is developed based on downwelling infrared radiation measurements taken at the South Pole. The results are compared to cloud fraction estimates from visual observations and satellite retrievals of cloud fraction. Visual observers are found to underestimate monthly mean cloud fraction by as much as 20% during the winter, and satellite retrievals of cloud fraction are not accurate for operational or climatic purposes. We find associations of monthly mean cloud fraction with other meteorological variables at the South Pole for use in testing models of polar weather and climate. Surface energy balance. A re-examination of the surface energy balance at the South Pole is motivated by large discrepancies in the literature. We are not able to find closure in the new surface energy balance, likely due to weaknesses in the turbulent heat flux parameterizations in extremely stable boundary layers. These results will be useful for constraining our understanding and parameterization of stable boundary layers. Subsurface energy transfer. A finite-volume model of the snow is used to simulate nine years of near-surface snow temperatures, heating rates, and vapor pressures at the South Pole. We generate statistics characterizing heat and vapor transfer in the snow on submonthly to interannual time scales. The variability of near-surface snow temperatures on submonthly time scales is large, and has potential implications for revising the interpretation of paleoclimate records of water stable isotopes in polar snow. Modification of water stable isotopes after deposition. The evolution of water stable isotopes in near-surface polar snow is simulated using a Rayleigh fractionation model including the processes of pore-space diffusion, forced ventilation, and intra-ice-grain diffusion. We find isotopic enrichment of winter snow during subsequent summers as enriched water vapor is forced into the snow and deposits as frost. This process depends on snow and atmospheric temperatures, surface wind speed, accumulation rate, and surface morphology. We further find that differential enrichment between the present day and the Last Glacial Maximum (LGM) may exaggerate the greenlandic glacial-interglacial temperature difference derived from water stable isotopes. In Antarctica, present-day post-depositional modification is likely equal to that of the LGM due to the compensating factors of lower temperatures and lower accumulation rate during the LGM.

The unintended energy impacts of increased nitrate contamination from biofuels production.

PubMed

Twomey, Kelly M; Stillwell, Ashlynn S; Webber, Michael E

2010-01-01

Increases in corn cultivation for biofuels production, due to the Energy Independence and Security Act of 2007, are likely to lead to increases in nitrate concentrations in both surface and groundwater resources in the United States. These increases might trigger the requirement for additional energy consumption for water treatment to remove the nitrates. While these increasing concentrations of nitrate might pose a human health concern, most water resources were found to be within current maximum contaminant level (MCL) limits of 10 mg L(-1) NO(3)-N. When water resources exceed this MCL, energy-intensive drinking water treatment is required to reduce nitrate levels below 10 mg L(-1). Based on prior estimates of water supplies currently exceeding the nitrate MCL, we calculate that advanced drinking water treatment might require an additional 2360 million kWh annually (for nitrate affected areas only)--a 2100% increase in energy requirements for water treatment in those same areas--to mitigate nitrate contamination and meet the MCL requirement. We predict that projected increases in nitrate contamination in water may impact the energy consumed in the water treatment sector, because of the convergence of several related trends: (1) increasing cornstarch-based ethanol production, (2) increasing nutrient loading in surface water and groundwater resources as a consequence of increased corn-based ethanol production, (3) additional drinking water sources that exceed the MCL for nitrate, and (4) potentially more stringent drinking water standards for nitrate.

Surface tension, surface energy, and chemical potential due to their difference.

PubMed

Hui, C-Y; Jagota, A

2013-09-10

It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.

A molecular modeling based method to predict elution behavior and binding patches of proteins in multimodal chromatography.

PubMed

Banerjee, Suvrajit; Parimal, Siddharth; Cramer, Steven M

2017-08-18

Multimodal (MM) chromatography provides a powerful means to enhance the selectivity of protein separations by taking advantage of multiple weak interactions that include electrostatic, hydrophobic and van der Waals interactions. In order to increase our understanding of such phenomena, a computationally efficient approach was developed that combines short molecular dynamics simulations and continuum solvent based coarse-grained free energy calculations in order to study the binding of proteins to Self Assembled Monolayers (SAM) presenting MM ligands. Using this method, the free energies of protein-MM SAM binding over a range of incident orientations of the protein can be determined. The resulting free energies were then examined to identify the more "strongly bound" orientations of different proteins with two multimodal surfaces. The overall free energy of protein-MM surface binding was then determined and correlated to retention factors from isocratic chromatography. This correlation, combined with analytical expressions from the literature, was then employed to predict protein gradient elution salt concentrations as well as selectivity reversals with different MM resin systems. Patches on protein surfaces that interacted strongly with MM surfaces were also identified by determining the frequency of heavy atom contacts with the atoms of the MM SAMs. A comparison of these patches to Electrostatic Potential and hydrophobicity maps indicated that while all of these patches contained significant positive charge, only the highest frequency sites also possessed hydrophobicity. The ability to identify key binding patches on proteins may have significant impact on process development for the separation of bioproduct related impurities. Copyright © 2017 Elsevier B.V. All rights reserved.

Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study

NASA Astrophysics Data System (ADS)

Krajčí, M.; Hafner, J.

2013-03-01

The polar threefold surfaces of the GaPd compound crystallizing in the B20 (FeSi-type) structure (space group P213) have been investigated using density-functional methods. Because of the lack of inversion symmetry the B20 structure exists in two enantiomorphic forms denoted as A and B. The threefold {111} surfaces have polar character. In both nonequivalent (111) and (bar{1}bar{1}bar{1}) directions several surface terminations differing in structure and chemical composition are possible. The formation of the threefold surfaces has been studied by simulated cleavage experiments and by calculations of the surface energies. Because of the polar character of the threefold surfaces calculations for stoichiometric slabs permit only the determination of the average energy of the surfaces exposed on both sides of the slab. Calculations for nonstoichiometric slabs performed in the grand canonical ensemble yield differences of the surface energies for the possible terminations as a function of the chemical potential in the reactive atmosphere above the surface and predict a transition between Ga- and Pd-terminated surfaces as a function of the chemical potential. The {100} surfaces are stoichiometric and uniquely defined. The calculated surface energies are identical to the average energies of the {100} surfaces of the pure metals. The {210} surfaces are also stoichiometric, with an energy very close to that of the {100} surfaces. Assuming that for the {111} surfaces the energies of different possible terminations are in a proportion equal to that of the concentration-weighted energies of the {111} surfaces of the pure metals, surface energies for all possible {111} terminations may be calculated. The preferable termination perpendicular to the A⟨111⟩ direction consists of a bilayer with three Ga atoms in the upper and three Pd atoms in the lower part. The surface energy of this termination further decreases if the Pd triplet is covered by additional Ga atom. Perpendicular to the A< bar{1}bar{1}bar{1} > direction the lowest energy has been found for a bilayer with three Ga atoms per surface cell in the upper layer and one Ga and one Pd in the lower part. The calculated surface energies are in agreement with a simulated cleavage experiment. However, cleavage does not result in the formation of the lowest-energy surfaces, because all possible {111} cleavage planes expose a low-energy surface on one, and a high-energy surface on the other side. The prediction of Ga-terminated surfaces has been tested against the available experimental information. The calculated surface electronic density of states is in very good agreement with photo-emission spectroscopy. Calculated STM images of the most stable surfaces agree with all details of the available experimental images. The chemical reactivity of the most stable surfaces has been studied by the adsorption of CO molecules. The adsorption energies and maximum coverages calculated for the Ga-terminated surfaces permit a reasonable interpretation of the observed thermal desorption spectra, whereas for the Pd-terminated surfaces the calculated adsorption energies are far too high.

A novel flexible capacitive touch pad based on graphene oxide film.

PubMed

Tian, He; Yang, Yi; Xie, Dan; Ren, Tian-Ling; Shu, Yi; Zhou, Chang-Jian; Sun, Hui; Liu, Xuan; Zhang, Cang-Hai

2013-02-07

Recently, graphene oxide (GO) supercapacitors with ultra-high energy densities have received significant attention. In addition to energy storage, GO capacitors might also have broad applications in renewable energy engineering, such as vibration and sound energy harvesting. Here, we experimentally create a macroscopic flexible capacitive touch pad based on GO film. An obvious touch "ON" to "OFF" voltage ratio up to ∼60 has been observed. Moreover, we tested the capacitor structure on both flat and curved surfaces and it showed high response sensitivity under fast touch rates. Collectively, our results raise the exciting prospect that the realization of macroscopic flexible keyboards with large-area graphene based materials is technologically feasible, which may open up important applications in control and interface design for solar cells, speakers, supercapacitors, batteries and MEMS systems.

A novel flexible capacitive touch pad based on graphene oxide film

NASA Astrophysics Data System (ADS)

Tian, He; Yang, Yi; Xie, Dan; Ren, Tian-Ling; Shu, Yi; Zhou, Chang-Jian; Sun, Hui; Liu, Xuan; Zhang, Cang-Hai

2013-01-01

Recently, graphene oxide (GO) supercapacitors with ultra-high energy densities have received significant attention. In addition to energy storage, GO capacitors might also have broad applications in renewable energy engineering, such as vibration and sound energy harvesting. Here, we experimentally create a macroscopic flexible capacitive touch pad based on GO film. An obvious touch ``ON'' to ``OFF'' voltage ratio up to ~60 has been observed. Moreover, we tested the capacitor structure on both flat and curved surfaces and it showed high response sensitivity under fast touch rates. Collectively, our results raise the exciting prospect that the realization of macroscopic flexible keyboards with large-area graphene based materials is technologically feasible, which may open up important applications in control and interface design for solar cells, speakers, supercapacitors, batteries and MEMS systems.

A comparison of all-weather land surface temperature products

NASA Astrophysics Data System (ADS)

Martins, Joao; Trigo, Isabel F.; Ghilain, Nicolas; Goettche, Frank-M.; Ermida, Sofia; Olesen, Folke-S.; Gellens-Meulenberghs, Françoise; Arboleda, Alirio

2017-04-01

The Satellite Application Facility on Land Surface Analysis (LSA-SAF, http://landsaf.ipma.pt) has been providing land surface temperature (LST) estimates using SEVIRI/MSG on an operational basis since 2006. The LSA-SAF service has since been extended to provide a wide range of satellite-based quantities over land surfaces, such as emissivity, albedo, radiative fluxes, vegetation state, evapotranspiration, and fire-related variables. Being based on infra-red measurements, the SEVIRI/MSG LST product is limited to clear-sky pixels only. Several all-weather LST products have been proposed by the scientific community either based on microwave observations or using Soil-Vegetation-Atmosphere Transfer models to fill the gaps caused by clouds. The goal of this work is to provide a nearly gap-free operational all-weather LST product and compare these approaches. In order to estimate evapotranspiration and turbulent energy fluxes, the LSA-SAF solves the surface energy budget for each SEVIRI pixel, taking into account the physical and physiological processes occurring in vegetation canopies. This task is accomplished with an adapted SVAT model, which adopts some formulations and parameters of the Tiled ECMWF Scheme for Surface Exchanges over Land (TESSEL) model operated at the European Center for Medium-range Weather Forecasts (ECMWF), and using: 1) radiative inputs also derived by LSA-SAF, which includes surface albedo, down-welling fluxes and fire radiative power; 2) a land-surface characterization obtained by combining the ECOCLIMAP database with both LSA-SAF vegetation products and the H(ydrology)-SAF snow mask; 3) meteorological fields from ECMWF forecasts interpolated to SEVIRI pixels, and 4) soil moisture derived by the H-SAF and LST from LSA-SAF. A byproduct of the SVAT model is surface skin temperature, which is needed to close the surface energy balance. The model skin temperature corresponds to the radiative temperature of the interface between soil and atmosphere, which is assumed to have no heat storage. The modelled skin temperatures are in fair agreement with LST directly estimated from SEVIRI observations. However, in contrast to LST retrievals from SEVIRI/MSG (or other infrared sensors) the SVAT model solves the energy budget equation under all-sky conditions. The SVAT surface skin temperature is then used to fill gaps in LST fields caused by clouds. Since under cloudy conditions the direct incoming solar radiation is greatly reduced, thermal balance at the surface is more easily achieved and directional effects are also less important. Therefore, a better performance of the model skin temperature may be expected. In contrast, under clear skies the satellite LST showed to be more reliable, since the SVAT model shows biases in the daily amplitude of the skin temperature. In the context of the GlobTemperature project (http://www.globtemperature.info/), all-weather LST datasets using AMSR-E microwave radiances were produced, which are compared here to the SVAT-based LST. Both products were validated against in situ data - particularly from Gobabeb & Farm Heimat (Namibia), and Évora (Portugal) - to show that under cloudy conditions the agreement between in-situ LST and modelled skin temperature is acceptable. Compared to the SVAT-based LST, AMSR-E LST is closer to satellite observations (level 2 product); the complementarity of the two approaches is assessed.

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

NASA Astrophysics Data System (ADS)

Muñoz, Francisco; Romero, Aldo H.; Mejía-López, Jose; Morán-López, J. L.

2011-05-01

A theoretical study based on the density functional theory of the adsorption of Mn monomers and dimers on a Au-(111) surface is presented. As necessary preliminary steps, the bulk and clean surface electronic structure are calculated, which agree well with previous reports. Then, the electronic structure of the Mn adatom, chemisorbed on four different surface geometries, is analyzed. It is found that the most stable geometry is when the Mn atom is chemisorbed on threefold coordinated sites. Using this geometry for a single adatom a second Mn atom is chemisorbed and the most stable dimer geometrical structure is calculated. The lowest-energy configuration corresponds to the molecule lying parallel to the surface, adsorbed on two topological equivalent threefold coordinated sites. It is also found that the lowest-energy magnetic configuration corresponds to the antiferromagnetic arrangement with individual magnetic moments of 4.64μB. Finally, it is concluded that the dimer is not stable and should fragment at the surface.

High-Performance Simulations of the Diffusion Characteristics of a Pentacene Derivative on Gold Surfaces

NASA Astrophysics Data System (ADS)

Miller, Ryan; Larson, Amanda; Pohl, Karsten

Pentacene serves as a backbone for several molecules that provide attractive qualities for organic photovoltaic devices. One of these pentacene derivatives is 5 6,7-trithiapentacene-13-one (TTPO), which is unique in that it achieves its lowest energy configuration on Au(1 1 1) surfaces with the thiol group angled down towards the surface, allowing many molecules to pack closely together and form molecular nanowires. However, TTPO diffuses on flat surfaces, making it difficult for the self-assembly process to be initiated. With the help of the low-energy sites in surface defects and Au(7 8 8) step edges, TTPO molecules can be anchored in place on surfaces, allowing for chain formation to begin. By using high-performance Density Functional Theory based molecular dynamics calculations, the molecules can be shown to stay localized to these bonding sites and serve as a basis for chain formation. In addition, by simulating various temperatures with a Nose-Hoover thermostat, we can analyze how temperature affects anchoring ability and diffusion properties.

Space-based active optical remote sensing of carbon dioxide column using high-energy two-micron pulsed ipda lidar

NASA Astrophysics Data System (ADS)

Singh, Upendra N.; Refaat, Tamer F.; Ismail, Syed; Petros, Mulugeta; Davis, Kenneth J.; Kawa, Stephan R.; Menzies, Robert T.

2018-04-01

Modeling of a space-based high-energy 2-μm triple-pulse Integrated Path Differential Absorption (IPDA) lidar was conducted to demonstrate carbon dioxide (CO2) measurement capability and to evaluate random and systematic errors. A high pulse energy laser and an advanced MCT e-APD detector were incorporated in this model. Projected performance shows 0.5 ppm precision and 0.3 ppm bias in low-tropospheric column CO2 mixing ratio measurements from space for 10 second signal averaging over Railroad Valley (RRV) reference surface.

Recent Advances in Porous Carbon Materials for Electrochemical Energy Storage.

PubMed

Wang, Libin; Hu, Xianluo

2018-06-18

Climate change and the energy crisis have promoted the rapid development of electrochemical energy-storage devices. Owing to many intriguing physicochemical properties, such as excellent chemical stability, high electronic conductivity, and a large specific surface area, porous carbon materials have always been considering as a promising candidate for electrochemical energy storage. To date, a wide variety of porous carbon materials based upon molecular design, pore control, and compositional tailoring have been proposed for energy-storage applications. This focus review summarizes recent advances in the synthesis of various porous carbon materials from the view of energy storage, particularly in the past three years. Their applications in representative electrochemical energy-storage devices, such as lithium-ion batteries, supercapacitors, and lithium-ion hybrid capacitors, are discussed in this review, with a look forward to offer some inspiration and guidelines for the exploitation of advanced carbon-based energy-storage materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of thin layer activation technique for surface wear studies in Zr based materials using charged particle induced nuclear reactions

NASA Astrophysics Data System (ADS)

Chowdhury, D. P.; Pal, Sujit; Parthasarathy, R.; Mathur, P. K.; Kohli, A. K.; Limaye, P. K.

1998-09-01

Thin layer activation (TLA) technique has been developed in Zr based alloy materials, e.g., zircaloy II, using 40 MeV α-particles from Variable Energy Cyclotron Centre at Calcutta. A brief description of the methodology of TLA technique is presented to determine the surface wear. The sensitivity of the measurement of surface wear in zircaloy material is found to be 0.22±0.05 μm. The surface wear is determined by TLA technique in zircaloy material which is used in pressurised heavy water reactor and the values have been compared with that obtained by conventional technique for the analytical validation of the TLA technique.

Elastic strain relaxation in interfacial dislocation patterns: I. A parametric energy-based framework

NASA Astrophysics Data System (ADS)

Vattré, A.

2017-08-01

A parametric energy-based framework is developed to describe the elastic strain relaxation of interface dislocations. By means of the Stroh sextic formalism with a Fourier series technique, the proposed approach couples the classical anisotropic elasticity theory with surface/interface stress and elasticity properties in heterogeneous interface-dominated materials. For any semicoherent interface of interest, the strain energy landscape is computed using the persistent elastic fields produced by infinitely periodic hexagonal-shaped dislocation configurations with planar three-fold nodes. A finite element based procedure combined with the conjugate gradient and nudged elastic band methods is applied to determine the minimum-energy paths for which the pre-computed energy landscapes yield to elastically favorable dislocation reactions. Several applications on the Au/Cu heterosystems are given. The simple and limiting case of a single set of infinitely periodic dislocations is introduced to determine exact closed-form expressions for stresses. The second limiting case of the pure (010) Au/Cu heterophase interfaces containing two crossing sets of straight dislocations investigates the effects due to the non-classical boundary conditions on the stress distributions, including separate and appropriate constitutive relations at semicoherent interfaces and free surfaces. Using the quantized Frank-Bilby equation, it is shown that the elastic strain landscape exhibits intrinsic dislocation configurations for which the junction formation is energetically unfavorable. On the other hand, the mismatched (111) Au/Cu system gives rise to the existence of a minimum-energy path where the fully strain-relaxed equilibrium and non-regular intrinsic hexagonal-shaped dislocation rearrangement is accompanied by a significant removal of the short-range elastic energy.

Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

NASA Astrophysics Data System (ADS)

Takeuchi, Wataru

2017-05-01

The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under <1 0 0> and <1 1 0> axial channeling conditions at a KCl(0 0 1) surface with projectile energies of 1-60 keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along <1 0 0> direction. For <1 1 0> direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O'Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar → KCl using the OB pair potential are nearly in agreement with the experimental ones.

Assessing the Impact of Urbanization Using Remote Sensing On A Global Scale, Past Present And Future Directions

NASA Astrophysics Data System (ADS)

Luvall, J. C.

2016-12-01

It is estimated that by the year 2025, 80% of the world's population will live in cities. This conversion of the natural landscape vegetation into man-made urban structures such as roads and buildings drastically alter the regional surface energy budgets, hydrology, precipitation patterns, and meteorology. The urban heat island (UHI) results from the energy that is absorbed by man-made materials during the day and is released at night resulting in the heating of the air within the urban area. The magnitude of the air temperature differences between the urban and surrounding countryside can be 2-8 o C. The UHI was one of the earliest recognized and measured phenomena of urbanization which was reported as early as 1833 for London (Howard, 1833) and 1862 for Paris. Research studies from many cities have documented that these effects range from decreases in air quality, increased energy consumption, and alteration of regional climate to direct effects on human health. To understand why the UHI phenomena exists, it is useful to define the surface in terms of the surface energy budget. Surface temperature and albedo are major components of the surface energy budget. Knowledge of it is important in any attempt to describe the radiative and mass fluxes that occur at the surface. Use of energy terms in modeling surface energy budgets allows the direct comparison of various land surfaces encountered in an urban landscape, from vegetated (forest and herbaceous) to non-vegetated (bare soil, roads, and buildings). These terms are also easily measured using remote sensing from aircraft or satellite platforms allowing one to examine the spatial variability of the urban surface. Planned NASA space borne missions include an ECOsystem Spaceborne Thermal Radiometer Experiment on Space Station (ECOSTRESS) a five channel, 37x 50m resolution thermal instrument on space station and a Hyperspectral Infrared Imager (HyspIRI), a 30m resolution hyperspectral and 60m resolution multispectral channel mid/thermal infrared instrument. These instruments build on a long heritage of NASA funded research using aircraft based urban remote sensing instruments to develop techniques for assessing the UHI. HyspIRI will provide the global datasets necessary to monitor and study the impacts of urbanization on a global scale.