WorldWideScience

Sample records for surface energy predictions

  1. Improvement of a land surface model for accurate prediction of surface energy and water balances

    International Nuclear Information System (INIS)

    Katata, Genki

    2009-02-01

    In order to predict energy and water balances between the biosphere and atmosphere accurately, sophisticated schemes to calculate evaporation and adsorption processes in the soil and cloud (fog) water deposition on vegetation were implemented in the one-dimensional atmosphere-soil-vegetation model including CO 2 exchange process (SOLVEG2). Performance tests in arid areas showed that the above schemes have a significant effect on surface energy and water balances. The framework of the above schemes incorporated in the SOLVEG2 and instruction for running the model are documented. With further modifications of the model to implement the carbon exchanges between the vegetation and soil, deposition processes of materials on the land surface, vegetation stress-growth-dynamics etc., the model is suited to evaluate an effect of environmental loads to ecosystems by atmospheric pollutants and radioactive substances under climate changes such as global warming and drought. (author)

  2. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

    Directory of Open Access Journals (Sweden)

    Ashraf Khademzadeh

    2014-01-01

    Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

  3. Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams

    Science.gov (United States)

    Schieber, Natalie P.; Dybeck, Eric C.; Shirts, Michael R.

    2018-04-01

    Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of semiconductors. Predicting the most stable crystalline form at a given temperature and pressure requires determining the crystalline form with the lowest relative Gibbs free energy. Effective computational prediction of the most stable polymorph could save significant time and effort in the design of novel molecular crystalline solids or predict their behavior under new conditions. In this study, we introduce a new approach using multistate reweighting to address the problem of determining solid-solid phase diagrams and apply this approach to the phase diagram of solid benzene. For this approach, we perform sampling at a selection of temperature and pressure states in the region of interest. We use multistate reweighting methods to determine the reduced free energy differences between T and P states within a given polymorph and validate this phase diagram using several measures. The relative stability of the polymorphs at the sampled states can be successively interpolated from these points to create the phase diagram by combining these reduced free energy differences with a reference Gibbs free energy difference between polymorphs. The method also allows for straightforward estimation of uncertainties in the phase boundary. We also find that when properly implemented, multistate reweighting for phase diagram determination scales better with the size of the system than previously estimated.

  4. Toward accurate prediction of potential energy surfaces and the spectral density of hydrogen bonded systems

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

    Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential

  5. Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  6. Improving Density Functional Tight Binding Predictions of Free Energy Surfaces for Slow Chemical Reactions in Solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    2017-06-01

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  7. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  8. Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Taller, Stephen A. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States); Bai, Xian-Ming, E-mail: xianming.bai@inl.gov [Fuels Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, ID 83415 (United States)

    2013-11-15

    The irradiation in nuclear reactors creates many point defects and defect clusters in uranium dioxide (UO{sub 2}) and their evolution severely degrades the thermal and mechanical properties of the nuclear fuels. Previously many empirical interatomic potentials have been developed for modeling defect production and evolution in UO{sub 2}. However, the properties of defect clusters and extended defects are usually not fitted into these potentials. In this work nine interatomic potentials for UO{sub 2} are examined by using molecular statics and molecular dynamics to assess their applicability in predicting the properties of various types of defect clusters in UO{sub 2}. The binding energies and structures for these defect clusters have been evaluated for each potential. In addition, the surface energies of voids of different radii and (1 1 0) flat surfaces predicted by these potentials are also evaluated. It is found that both good agreement and significant discrepancies exist for these potentials in predicting these properties. For oxygen interstitial clusters, these potentials predict significantly different defect cluster structures and stabilities; For defect clusters consisting of both uranium and oxygen defects, the prediction is in better agreement; The surface energies predicted by these potentials have significant discrepancies, and some of them are much higher than the experimentally measured values. The results from this work can provide insight on interpreting the outcome of atomistic modeling of defect production using these potentials and may provide guidelines for choosing appropriate potential models to study problems of interest in UO{sub 2}.

  9. Energy Predictions 2011

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-10-15

    Even as the recession begins to subside, the energy sector is still likely to experience challenging conditions as we enter 2011. It should be remembered how very important a role energy plays in driving the global economy. Serving as a simple yet global and unified measure of economic recovery, it is oil's price range and the strength and sustainability of the recovery which will impact the ways in which all forms of energy are produced and consumed. The report aims for a closer insight into these predictions: What will happen with M and A (Mergers and Acquisitions) in the energy industry?; What are the prospects for renewables?; Will the water-energy nexus grow in importance?; How will technological leaps and bounds affect E and P (exploration and production) operations?; What about electric cars? This is the second year Deloitte's Global Energy and Resources Group has published its predictions for the year ahead. The report is based on in-depth interviews with clients, industry analysts, and senior energy practitioners from Deloitte member firms around the world.

  10. Energy Predictions 2011

    International Nuclear Information System (INIS)

    2010-10-01

    Even as the recession begins to subside, the energy sector is still likely to experience challenging conditions as we enter 2011. It should be remembered how very important a role energy plays in driving the global economy. Serving as a simple yet global and unified measure of economic recovery, it is oil's price range and the strength and sustainability of the recovery which will impact the ways in which all forms of energy are produced and consumed. The report aims for a closer insight into these predictions: What will happen with M and A (Mergers and Acquisitions) in the energy industry?; What are the prospects for renewables?; Will the water-energy nexus grow in importance?; How will technological leaps and bounds affect E and P (exploration and production) operations?; What about electric cars? This is the second year Deloitte's Global Energy and Resources Group has published its predictions for the year ahead. The report is based on in-depth interviews with clients, industry analysts, and senior energy practitioners from Deloitte member firms around the world.

  11. Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties

    Science.gov (United States)

    Kalugina, Yulia N.; Roy, Pierre-Nicholas

    2017-12-01

    We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of -6.929 kcal/mol. The DMS was also represented in terms of bipolar spherical harmonics. The PES was used to calculate the rotation-translation bound states of HF@C60, and good agreement was found relative to the available experimental data [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] except for the splitting of the first rotational excitation levels. We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The form of that effective PES is additive. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. We use our models to compute the molecular volume polarizability of HF confined by C60 and obtain good agreement with experiment.

  12. Multilayer Relaxation and Surface Energies of Metallic Surfaces

    Science.gov (United States)

    Bozzolo, Guillermo; Rodriguez, Agustin M.; Ferrante, John

    1994-01-01

    The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equivalent crystal theory (ECT). A comparison with experimental and theoretical results is made for AI(210). The effect of uncertainties in the input parameters on the magnitudes and ordering of surface relaxations for this semiempirical method is estimated. A new measure of surface roughness is proposed. Predictions for the multilayer relaxations and surface energies of the (210) face of Cu and Ni are also included.

  13. Statistical downscaling of IPCC sea surface wind and wind energy predictions for U.S. east coastal ocean, Gulf of Mexico and Caribbean Sea

    Science.gov (United States)

    Yao, Zhigang; Xue, Zuo; He, Ruoying; Bao, Xianwen; Song, Jun

    2016-08-01

    A multivariate statistical downscaling method is developed to produce regional, high-resolution, coastal surface wind fields based on the IPCC global model predictions for the U.S. east coastal ocean, the Gulf of Mexico (GOM), and the Caribbean Sea. The statistical relationship is built upon linear regressions between the empirical orthogonal function (EOF) spaces of a cross- calibrated, multi-platform, multi-instrument ocean surface wind velocity dataset (predictand) and the global NCEP wind reanalysis (predictor) over a 10 year period from 2000 to 2009. The statistical relationship is validated before applications and its effectiveness is confirmed by the good agreement between downscaled wind fields based on the NCEP reanalysis and in-situ surface wind measured at 16 National Data Buoy Center (NDBC) buoys in the U.S. east coastal ocean and the GOM during 1992-1999. The predictand-predictor relationship is applied to IPCC GFDL model output (2.0°×2.5°) of downscaled coastal wind at 0.25°×0.25° resolution. The temporal and spatial variability of future predicted wind speeds and wind energy potential over the study region are further quantified. It is shown that wind speed and power would significantly be reduced in the high CO2 climate scenario offshore of the mid-Atlantic and northeast U.S., with the speed falling to one quarter of its original value.

  14. Surface energy effects on the stability of anatase and rutile nanocrystals: A predictive diagram for Nb_2O_5-doped-TiO_2

    International Nuclear Information System (INIS)

    Silva, Andre Luiz da; Hotza, Dachamir; Castro, Ricardo H.R.

    2017-01-01

    Highlights: • Anatase-rutile phase transition diagram was built for nano Nb_2O_5-doped-TiO_2. • Nb_2O_5-doping postpones the anatase-to-rutile transition. • The stability crossover for TiO_2 was 17.3 nm, for 2 mol% Nb_2O_5-doped-TiO_2 ∼30 nm. • The surface energy for Nb_2O_5-doped-TiO_2 decreases systematically with Nb concentration. - Abstract: Titanium dioxide nanoparticles are widely used for photocatalysis, and the relative fraction of titanium dioxide polymorph, i.e. anatase, rutile, or brookite, significantly affects the final performance. Even though conventional phase diagrams indicate a higher stability for the rutile polymorph, it is well established that nanosizes benefit the anatase phase due to its smaller surface energy. However, doping elements are expected to change this behavior, once changes in both surface and bulk energies may occur. Nb_2O_5 is commonly added to TiO_2 to allow property control. However, the effect of niobium on the relative stability of anatase and rutile phases is not well understood from the thermodynamic point of view. The objective of this work was to build a new predictive nanoscale phase diagram for Nb_2O_5-doped TiO_2. Water adsorption microcalorimetry and high temperature oxide melt solution were used to obtain the surface and bulk enthalpies. The phase diagram obtained shows the stable titania polymorph as a function of the composition and size.

  15. Concavity Theorems for Energy Surfaces

    OpenAIRE

    Giraud, B. G.; Karataglidis, S.

    2011-01-01

    Concavity properties prevent the existence of significant landscapes in energy surfaces obtained by strict constrained energy minimizations. The inherent contradiction is due to fluctuations of collective coordinates. A solution to those fluctuations is given.

  16. Surface Meteorology and Solar Energy

    Data.gov (United States)

    National Aeronautics and Space Administration — Surface Meteorology and Solar Energy data - over 200 satellite-derived meteorology and solar energy parameters, monthly averaged from 22 years of data, global solar...

  17. Comment on 'Modelling of surface energies of elemental crystals'

    International Nuclear Information System (INIS)

    Li Jinping; Luo Xiaoguang; Hu Ping; Dong Shanliang

    2009-01-01

    Jiang et al (2004 J. Phys.: Condens. Matter 16 521) present a model based on the traditional broken-bond model for predicting surface energies of elemental crystals. It is found that bias errors can be produced in calculating the coordination numbers of surface atoms, especially in the prediction of high-Miller-index surface energies. (comment)

  18. The surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Ruban, Andrei; Skriver, Hans Lomholt

    1998-01-01

    We have used density functional theory to establish a database of surface energies for low index surfaces of 60 metals in the periodic table. The data may be used as a consistent starting point for models of surface science phenomena. The accuracy of the database is established in a comparison...

  19. Sorption Energy Maps of Clay Mineral Surfaces

    International Nuclear Information System (INIS)

    Cygan, Randall T.; Kirkpatrick, R. James

    1999-01-01

    A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation

  20. Symmetry energy in nuclear surface

    International Nuclear Information System (INIS)

    Danielewicz, P.; Lee, Jenny

    2009-01-01

    Interplay between the dependence of symmetry energy on density and the variation of nucleonic densities across nuclear surface is discussed. That interplay gives rise to the mass dependence of the symmetry coefficient in an energy formula. Charge symmetry of the nuclear interactions allows to introduce isoscalar and isovector densities that are approximately independent of the magnitude of neutron-proton asymmetry. (author)

  1. Surface energy anisotropy of tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, R; Grenga, H E [Georgia Inst. of Tech., Atlanta (USA). School of Chemical Engineering

    1976-10-01

    Field-ion microscopy was used to study the faceting behavior and/or surface energy anisotropy of tungsten in vacuum and in hydrogen. In vacuum below 1700 K the activation energy for (110) facet growth agreed with values previously reported for surface diffusion on tungsten. The observed anisotropy values at 0.5 Tsub(m), where Tsub(m) is the absolute melting temperature of tungsten (approximately 3680 K), were different from those previously reported at higher temperatures and more nearly agreed with broken bond calculations based on Mie potential using m=5, n=8, and a 1.5% lattice expansion. Hydrogen appeared to have a negligible effect on surface energy anisotropy, but did preferentially increase surface diffusion rates on (310) regions.

  2. Surface energy of explosive nanoparticles

    Science.gov (United States)

    Pineau, Nicolas; Bidault, Xavier; Soulard, Laurent

    2017-06-01

    Recent experimental studies show that nanostructuration has a substantial impact on the detonation of high explosives: a nanostructured one leads to smaller nanodiamonds than a microstructured one. Whether it comes from a higher surface energy or from porosity, the origin of these different behaviors must be investigated. The surface energy of TATB nanoparticles with a radius from 2 nm upto 60 nm has been determined by means of ReaxFF-based simulations. Then, using the Rankine-Hugoniot relations and the equation of states of the bulk material, the contribution of this excess energy to the heating of a shock-compressed nanostructured (and porous) material is evaluated and compared to the thermal effect due to its porosity collapse. A maximum temperature increase of 50 K is found for 4-nm nanoparticles, which remains negligible when compared to the few hundred degrees induced by the compaction work.

  3. Basin-Scale Assessment of the Land Surface Energy Budget in the National Centers for Environmental Prediction Operational and Research NLDAS-2 Systems

    Science.gov (United States)

    Xia, Youlong; Peters-Lidard, Christa D.; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa; Ek, Michael B.; Kumar, Sujay V.; Mocko, David M.; Wei, Helin

    2015-01-01

    This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15%formean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

  4. Basin-scale assessment of the land surface energy budget in the National Centers for Environmental Prediction operational and research NLDAS-2 systems

    Science.gov (United States)

    Xia, Youlong; Cosgrove, Brian A.; Mitchell, Kenneth E.; Peters-Lidard, Christa D.; Ek, Michael B.; Kumar, Sujay; Mocko, David; Wei, Helin

    2016-01-01

    This paper compares the annual and monthly components of the simulated energy budget from the North American Land Data Assimilation System phase 2 (NLDAS-2) with reference products over the domains of the 12 River Forecast Centers (RFCs) of the continental United States (CONUS). The simulations are calculated from both operational and research versions of NLDAS-2. The reference radiation components are obtained from the National Aeronautics and Space Administration Surface Radiation Budget product. The reference sensible and latent heat fluxes are obtained from a multitree ensemble method applied to gridded FLUXNET data from the Max Planck Institute, Germany. As these references are obtained from different data sources, they cannot fully close the energy budget, although the range of closure error is less than 15% for mean annual results. The analysis here demonstrates the usefulness of basin-scale surface energy budget analysis for evaluating model skill and deficiencies. The operational (i.e., Noah, Mosaic, and VIC) and research (i.e., Noah-I and VIC4.0.5) NLDAS-2 land surface models exhibit similarities and differences in depicting basin-averaged energy components. For example, the energy components of the five models have similar seasonal cycles, but with different magnitudes. Generally, Noah and VIC overestimate (underestimate) sensible (latent) heat flux over several RFCs of the eastern CONUS. In contrast, Mosaic underestimates (overestimates) sensible (latent) heat flux over almost all 12 RFCs. The research Noah-I and VIC4.0.5 versions show moderate-to-large improvements (basin and model dependent) relative to their operational versions, which indicates likely pathways for future improvements in the operational NLDAS-2 system.

  5. Surface meteorology and Solar Energy

    Science.gov (United States)

    Stackhouse, Paul W. (Principal Investigator)

    The Release 5.1 Surface meteorology and Solar Energy (SSE) data contains parameters formulated for assessing and designing renewable energy systems. Parameters fall under 11 categories including: Solar cooking, solar thermal applications, solar geometry, tilted solar panels, energy storage systems, surplus product storage systems, cloud information, temperature, wind, other meteorological factors, and supporting information. This latest release contains new parameters based on recommendations by the renewable energy industry and it is more accurate than previous releases. On-line plotting capabilities allow quick evaluation of potential renewable energy projects for any region of the world. The SSE data set is formulated from NASA satellite- and reanalysis-derived insolation and meteorological data for the 10-year period July 1983 through June 1993. Results are provided for 1 degree latitude by 1 degree longitude grid cells over the globe. Average daily and monthly measurements for 1195 World Radiation Data Centre ground sites are also available. [Mission Objectives] The SSE project contains insolation and meteorology data intended to aid in the development of renewable energy systems. Collaboration between SSE and technology industries such as the Hybrid Optimization Model for Electric Renewables ( HOMER ) may aid in designing electric power systems that employ some combination of wind turbines, photovoltaic panels, or diesel generators to produce electricity. [Temporal_Coverage: Start_Date=1983-07-01; Stop_Date=1993-06-30] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180].

  6. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    KAUST Repository

    Bealing, Clive R.

    2012-03-27

    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.

  7. Theoretical studies of potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Harding, L.B. [Argonne National Laboratory, IL (United States)

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  8. Energy conservation potential of surface modification technologies

    Energy Technology Data Exchange (ETDEWEB)

    Le, H.K.; Horne, D.M.; Silberglitt, R.S.

    1985-09-01

    This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

  9. Deterministic prediction of surface wind speed variations

    Directory of Open Access Journals (Sweden)

    G. V. Drisya

    2014-11-01

    Full Text Available Accurate prediction of wind speed is an important aspect of various tasks related to wind energy management such as wind turbine predictive control and wind power scheduling. The most typical characteristic of wind speed data is its persistent temporal variations. Most of the techniques reported in the literature for prediction of wind speed and power are based on statistical methods or probabilistic distribution of wind speed data. In this paper we demonstrate that deterministic forecasting methods can make accurate short-term predictions of wind speed using past data, at locations where the wind dynamics exhibit chaotic behaviour. The predictions are remarkably accurate up to 1 h with a normalised RMSE (root mean square error of less than 0.02 and reasonably accurate up to 3 h with an error of less than 0.06. Repeated application of these methods at 234 different geographical locations for predicting wind speeds at 30-day intervals for 3 years reveals that the accuracy of prediction is more or less the same across all locations and time periods. Comparison of the results with f-ARIMA model predictions shows that the deterministic models with suitable parameters are capable of returning improved prediction accuracy and capturing the dynamical variations of the actual time series more faithfully. These methods are simple and computationally efficient and require only records of past data for making short-term wind speed forecasts within practically tolerable margin of errors.

  10. A systematic first-principles study of surface energies, surface relaxation and Friedel oscillation of magnesium surfaces

    International Nuclear Information System (INIS)

    Tang, Jia-Jun; Yang, Xiao-Bao; Zhao, Yu-Jun; OuYang, LiuZhang; Zhu, Min

    2014-01-01

    We systematically study the surface energies and surface relaxations of various low-index and high-index Mg surfaces. It is found that low-index surfaces are not necessarily stable as Mg(1 0  1-bar  0) is the most unstable surface in the series of Mg(1 0  1-bar  n) (n = 0–9). A surface-energy predicting model based on the bond cutting is proposed to explain the relative surface stabilities. The local relaxations of the low-index surfaces could be explained by the Friedel oscillation. For the high-index surfaces, the combination of charge smoothing effect and dramatic charge depletion influences the relaxations, which show a big difference from the low-index ones. Our findings provide theoretical data for considerable insights into the surface energies of hexagonal close-packed metals. (paper)

  11. Analysis of energy flow during playground surface impacts.

    Science.gov (United States)

    Davidson, Peter L; Wilson, Suzanne J; Chalmers, David J; Wilson, Barry D; Eager, David; McIntosh, Andrew S

    2013-10-01

    The amount of energy dissipated away from or returned to a child falling onto a surface will influence fracture risk but is not considered in current standards for playground impact-attenuating surfaces. A two-mass rheological computer simulation was used to model energy flow within the wrist and surface during hand impact with playground surfaces, and the potential of this approach to provide insights into such impacts and predict injury risk examined. Acceleration data collected on-site from typical playground surfaces and previously obtained data from children performing an exercise involving freefalling with a fully extended arm provided input. The model identified differences in energy flow properties between playground surfaces and two potentially harmful surface characteristics: more energy was absorbed by (work done on) the wrist during both impact and rebound on rubber surfaces than on bark, and rubber surfaces started to rebound (return energy to the wrist) while the upper limb was still moving downward. Energy flow analysis thus provides information on playground surface characteristics and the impact process, and has the potential to identify fracture risks, inform the development of safer impact-attenuating surfaces, and contribute to development of new energy-based arm fracture injury criteria and tests for use in conjunction with current methods.

  12. Surface free energy of alkali and transition metal nanoparticles

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2014-01-01

    Graphical abstract: Size dependent surface free energy of spherical, cubic and disk Au nanoparticles. - Highlights: • A model to account for the surface free energy of metallic nanoparticles is described. • The model requires only the cohesive energy of the nanoparticle. • The surface free energy of a number of metallic nanoparticles has been calculated, and the obtained values agree well with existing data. • Surface energy falls down very fast when the number of atoms is less than hundred. • The model is applicable to any metallic nanoparticle. - Abstract: This paper addresses an interesting issue on the surface free energy of metallic nanoparticles as compared to the bulk material. Starting from a previously reported equation, a theoretical model, that involves a specific term for calculating the cohesive energy of nanoparticle, is established in a view to describe the behavior of surface free energy of metallic nanoparticles (using different shapes of particle: sphere, cube and disc). The results indicate that the behavior of surface energy is very appropriate for spherical nanoparticle, and thus, it is the most realistic shape of a nanoparticle. The surface energy of copper, silver, gold, platinum, tungsten, molybdenum, tantalum, paladium and alkali metallic nanoparticles is only prominent in the nanoscale size, and it decreases with the decrease of nanoparticle size. Thus, the surface free energy plays a more important role in determining the properties of nanoparticles than in bulk materials. It differs from shape to another, and falls down as the number of atoms (nanoparticle size) decreases. In the case of spherical nanoparticles, the onset of the sharp decrease in surface energy is observed at about 110 atom. A decrease of 16% and 45% in surface energy is found by moving from bulk to 110 atom and from bulk to 5 atom, respectively. The predictions are consistent with the reported data

  13. Energy prediction using spatiotemporal pattern networks

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Zhanhong; Liu, Chao; Akintayo, Adedotun; Henze, Gregor P.; Sarkar, Soumik

    2017-11-01

    This paper presents a novel data-driven technique based on the spatiotemporal pattern network (STPN) for energy/power prediction for complex dynamical systems. Built on symbolic dynamical filtering, the STPN framework is used to capture not only the individual system characteristics but also the pair-wise causal dependencies among different sub-systems. To quantify causal dependencies, a mutual information based metric is presented and an energy prediction approach is subsequently proposed based on the STPN framework. To validate the proposed scheme, two case studies are presented, one involving wind turbine power prediction (supply side energy) using the Western Wind Integration data set generated by the National Renewable Energy Laboratory (NREL) for identifying spatiotemporal characteristics, and the other, residential electric energy disaggregation (demand side energy) using the Building America 2010 data set from NREL for exploring temporal features. In the energy disaggregation context, convex programming techniques beyond the STPN framework are developed and applied to achieve improved disaggregation performance.

  14. Modification of Surface Energy via Direct Laser Ablative Surface Patterning

    Science.gov (United States)

    Wohl, Christopher J., Jr. (Inventor); Belcher, Marcus A. (Inventor); Connell, John W. (Inventor); Hopkins, John W. (Inventor)

    2015-01-01

    Surface energy of a substrate is changed without the need for any template, mask, or additional coating medium applied to the substrate. At least one beam of energy directly ablates a substrate surface to form a predefined topographical pattern at the surface. Each beam of energy has a width of approximately 25 micrometers and an energy of approximately 1-500 microJoules. Features in the topographical pattern have a width of approximately 1-500 micrometers and a height of approximately 1.4-100 micrometers.

  15. Towards predictive models for transitionally rough surfaces

    Science.gov (United States)

    Abderrahaman-Elena, Nabil; Garcia-Mayoral, Ricardo

    2017-11-01

    We analyze and model the previously presented decomposition for flow variables in DNS of turbulence over transitionally rough surfaces. The flow is decomposed into two contributions: one produced by the overlying turbulence, which has no footprint of the surface texture, and one induced by the roughness, which is essentially the time-averaged flow around the surface obstacles, but modulated in amplitude by the first component. The roughness-induced component closely resembles the laminar steady flow around the roughness elements at the same non-dimensional roughness size. For small - yet transitionally rough - textures, the roughness-free component is essentially the same as over a smooth wall. Based on these findings, we propose predictive models for the onset of the transitionally rough regime. Project supported by the Engineering and Physical Sciences Research Council (EPSRC).

  16. Surface Energy and Setting Process of Contacting Surfaces

    Directory of Open Access Journals (Sweden)

    M. V. Musokhranov

    2014-01-01

    Full Text Available The paper deals with a challenge in terms of ensuring an accuracy of the relative position of the conjugated surfaces that is to determine a coefficient of friction. To solve it, there is a proposal to use the surface energy, as a tool that influences the contacting parts nature. Presently, energy of the surface layers at best is only stated, but not used in practice.Analysis of the conditions of interaction between two contacting surfaces, such as seizing and setting cannot be explained only from the position of the roughness parameters. It is found that these phenomena are explained by the appearing gripe (setting bridges, which result from the energy of interaction between two or more adjacent surfaces. The emerging phenomenon such as micro welding, i.e. occurring bonds, is caused by the overflow of energy, according to the theory of physics, from the surface with a high level of energy to the surface with the smaller one to balance the system as a whole.The paper shows that through the use of process, controlling the depth of the surface layer and creating a certain structure, the energy level of the material as a whole can be specified. And this will allow us to provide the necessary performance and mechanical properties. It means to create as many gripe bridges as possible to ensure continuous positioning i.e. a fixed connection of the contacting surfaces.It was determined that to increase a value of the friction coefficient, the physical and mechanical properties of the surface layer of the parts material must be taken into account, namely, in the part body accumulate the energy to be consumed for forming the surface.The paper gives recommendations for including the parts of the surface energy in the qualitative indicators of characteristics. This will make a technologist, when routing a process, to choose such operations and modes to provide the designer-specified parameters not only of the accuracy and surface finish, but also of the

  17. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  18. Prediction of antigenic epitopes on protein surfaces by consensus scoring

    Directory of Open Access Journals (Sweden)

    Zhang Chi

    2009-09-01

    Full Text Available Abstract Background Prediction of antigenic epitopes on protein surfaces is important for vaccine design. Most existing epitope prediction methods focus on protein sequences to predict continuous epitopes linear in sequence. Only a few structure-based epitope prediction algorithms are available and they have not yet shown satisfying performance. Results We present a new antigen Epitope Prediction method, which uses ConsEnsus Scoring (EPCES from six different scoring functions - residue epitope propensity, conservation score, side-chain energy score, contact number, surface planarity score, and secondary structure composition. Applied to unbounded antigen structures from an independent test set, EPCES was able to predict antigenic eptitopes with 47.8% sensitivity, 69.5% specificity and an AUC value of 0.632. The performance of the method is statistically similar to other published methods. The AUC value of EPCES is slightly higher compared to the best results of existing algorithms by about 0.034. Conclusion Our work shows consensus scoring of multiple features has a better performance than any single term. The successful prediction is also due to the new score of residue epitope propensity based on atomic solvent accessibility.

  19. Energy based prediction models for building acoustics

    DEFF Research Database (Denmark)

    Brunskog, Jonas

    2012-01-01

    In order to reach robust and simplified yet accurate prediction models, energy based principle are commonly used in many fields of acoustics, especially in building acoustics. This includes simple energy flow models, the framework of statistical energy analysis (SEA) as well as more elaborated...... principles as, e.g., wave intensity analysis (WIA). The European standards for building acoustic predictions, the EN 12354 series, are based on energy flow and SEA principles. In the present paper, different energy based prediction models are discussed and critically reviewed. Special attention is placed...... on underlying basic assumptions, such as diffuse fields, high modal overlap, resonant field being dominant, etc., and the consequences of these in terms of limitations in the theory and in the practical use of the models....

  20. Prediction of reservoir compaction and surface subsidence

    Energy Technology Data Exchange (ETDEWEB)

    De Waal, J.A.; Smits, R.M.M.

    1988-06-01

    A new loading-rate-dependent compaction model for unconsolidated clastic reservoirs is presented that considerably improves the accuracy of predicting reservoir rock compaction and surface subsidence resulting from pressure depletion in oil and gas fields. The model has been developed on the basis of extensive laboratory studies and can be derived from a theory relating compaction to time-dependent intergranular friction. The procedure for calculating reservoir compaction from laboratory measurements with the new model is outlined. Both field and laboratory compaction behaviors appear to be described by one single normalized, nonlinear compaction curve. With the new model, the large discrepancies usually observed between predictions based on linear compaction models and actual (nonlinear) field behavior can be explained.

  1. Probing Free-Energy Surfaces with Differential Scanning Calorimetry

    Science.gov (United States)

    Sanchez-Ruiz, Jose M.

    2011-05-01

    Many aspects of protein folding can be understood in terms of projections of the highly dimensional energy landscape onto a few (or even only one) particularly relevant coordinates. These free-energy surfaces can be probed conveniently from experimental differential scanning calorimetry (DSC) thermograms, as DSC provides a direct relation with the protein partition function. Free-energy surfaces thus obtained are consistent with two fundamental scenarios predicted by the energy-landscape perspective: (a) well-defined macrostates separated by significant free-energy barriers, in some cases, and, in many other cases, (b) marginal or even vanishingly small barriers, which furthermore show a good correlation with kinetics for fast- and ultrafast-folding proteins. Overall, the potential of DSC to assess free-energy surfaces for a wide variety of proteins makes it possible to address fundamental issues, such as the molecular basis of the barrier modulations produced by natural selection in response to functional requirements or to ensure kinetic stability.

  2. Waves energy comes to surface

    International Nuclear Information System (INIS)

    Guezel, J.Ch.

    2006-01-01

    The wave- or thalasso-energy, potentially as promising as wind energy, have started to develop in Europe. Great Britain has already a good experience in this domain but France shows also ambitions in this beginning industry with several projects in progress. This article makes an overview of the existing tide-, current- and wave-powered generators: tide mills, underwater hydro-turbines, immersed linear generators, air-compression systems, buoy systems, etc. (J.S.)

  3. Short communication: Prediction of energy requirements of ...

    African Journals Online (AJOL)

    Data collected on metabolizable energy (ME) intake and growth performance of preruminant female kids of the Murciano-Granadina breed was used to assess the accuracy of the latest U. S. National Research Council (NRC) recommendations to predict their energy requirements. Female kids were fed a milk replacer ...

  4. Predictions of High Energy Experimental Results

    Directory of Open Access Journals (Sweden)

    Comay E.

    2010-10-01

    Full Text Available Eight predictions of high energy experimental results are presented. The predictions contain the $Sigma ^+$ charge radius and results of two kinds of experiments using energetic pionic beams. In addition, predictions of the failure to find the following objects are presented: glueballs, pentaquarks, Strange Quark Matter, magnetic monopoles searched by their direct interaction with charges and the Higgs boson. The first seven predictions rely on the Regular Charge-Monopole Theory and the last one relies on mathematical inconsistencies of the Higgs Lagrangian density.

  5. Solar energy converter using surface plasma waves

    Science.gov (United States)

    Anderson, L. M. (Inventor)

    1984-01-01

    Sunlight is dispersed over a diffraction grating formed on the surface of a conducting film on a substrate. The angular dispersion controls the effective grating period so that a matching spectrum of surface plasmons is excited for parallel processing on the conducting film. The resulting surface plasmons carry energy to an array of inelastic tunnel diodes. This solar energy converter does not require different materials for each frequency band, and sunlight is directly converted to electricity in an efficient manner by extracting more energy from the more energetic photons.

  6. Surface free energy analysis of adsorbents used for radioiodine adsorption

    International Nuclear Information System (INIS)

    González-García, C.M.; Román, S.; González, J.F.; Sabio, E.; Ledesma, B.

    2013-01-01

    In this work, the surface free energy of biomass-based activated carbons, both fresh and impregnated with triethylenediamine, has been evaluated. The contribution of Lifshitz van der Waals components was determined by the model proposed by van Oss et al. The results obtained allowed predicting the most probable configurations of the impregnant onto the carbon surface and its influence on the subsequent adsorption of radioactive methyl iodide.

  7. Surface energy of metal alloy nanoparticles

    Science.gov (United States)

    Takrori, Fahed M.; Ayyad, Ahmed

    2017-04-01

    The measurement of surface energy of alloy nanoparticles experimentally is still a challenge therefore theoretical work is necessary to estimate its value. In continuation of our previous work on the calculation of the surface energy of pure metallic nanoparticles we have extended our work to calculate the surface energy of different alloy systems, namely, Co-Ni, Au-Cu, Cu-Al, Cu-Mg and Mo-Cs binary alloys. It is shown that the surface energy of metallic binary alloy decreases with decreasing particle size approaching relatively small values at small sizes. When both metals in the alloy obey the Hume-Rothery rules, the difference in the surface energy is small at the macroscopic as well as in the nano-scale. However when the alloy deviated from these rules the difference in surface energy is large in the macroscopic and in the nano scales. Interestingly when solid solution formation is not possible at the macroscopic scale according to the Hume-Rothery rules, it is shown it may form at the nano-scale. To our knowledge these findings here are presented for the first time and is challenging from fundamental as well as technological point of views.

  8. Predictability of Wave Energy and Electricity Markets

    DEFF Research Database (Denmark)

    Chozas, Julia Fernandez

    2012-01-01

    The articlw addresses an important challenge ahead the integration of the electricity generated by wave energy conversion technologies into the electric grid. Particularly, it looks into the role of wave energy within the day-ahead electricity market. For that the predictability of the theoretical...... power outputs of three wave energy technologies in the Danish North Sea are examined. The simultaneous and co-located forecast and buoy-measured wave parameters at Hanstholm, Denmark, during a non-consecutive autumn and winter 3-month period form the basis of the investigation. The objective...

  9. Effect of surface energy on powder compactibility.

    Science.gov (United States)

    Fichtner, Frauke; Mahlin, Denny; Welch, Ken; Gaisford, Simon; Alderborn, Göran

    2008-12-01

    The influence of surface energy on the compactibility of lactose particles has been investigated. Three powders were prepared by spray drying lactose solutions without or with low proportions of the surfactant polysorbate 80. Various powder and tablet characterisation procedures were applied. The surface energy of the powders was characterized by Inverse Gas Chromatography and the compressibility of the powders was described by the relationship between tablet porosity and compression pressure. The compactibility of the powders was analyzed by studying the evolution of tablet tensile strength with increasing compaction pressure and porosity. All powders were amorphous and similar in particle size, shape, and surface area. The compressibility of the powders and the microstructure of the formed tablets were equal. However, the compactibility and dispersive surface energy was dependent of the composition of the powders. The decrease in tablet strength correlated to the decrease in powder surface energy at constant tablet porosities. This supports the idea that tablet strength is controlled by formation of intermolecular forces over the areas of contact between the particles and that the strength of these bonding forces is controlled by surface energy which, in turn, can be altered by the presence of surfactants.

  10. Simplified Approach to Predicting Rough Surface Transition

    Science.gov (United States)

    Boyle, Robert J.; Stripf, Matthias

    2009-01-01

    Turbine vane heat transfer predictions are given for smooth and rough vanes where the experimental data show transition moving forward on the vane as the surface roughness physical height increases. Consiste nt with smooth vane heat transfer, the transition moves forward for a fixed roughness height as the Reynolds number increases. Comparison s are presented with published experimental data. Some of the data ar e for a regular roughness geometry with a range of roughness heights, Reynolds numbers, and inlet turbulence intensities. The approach ta ken in this analysis is to treat the roughness in a statistical sense , consistent with what would be obtained from blades measured after e xposure to actual engine environments. An approach is given to determ ine the equivalent sand grain roughness from the statistics of the re gular geometry. This approach is guided by the experimental data. A roughness transition criterion is developed, and comparisons are made with experimental data over the entire range of experimental test co nditions. Additional comparisons are made with experimental heat tran sfer data, where the roughness geometries are both regular as well a s statistical. Using the developed analysis, heat transfer calculatio ns are presented for the second stage vane of a high pressure turbine at hypothetical engine conditions.

  11. SURFACE ENERGY BALANCE OVER ORANGE ORCHARD USING SURFACE RENEWAL ANALYSIS

    Directory of Open Access Journals (Sweden)

    Salvatore Barbagallo

    2009-12-01

    Full Text Available Reliable estimation of surface sensible and latent heat flux is the most important process to appraise energy and mass exchange among atmosphere and biosphere. In this study the surface energy fluxes were measured over an irrigated orange orchard during 2005-2008 monitoring periods using a Surface Renewal- Energy Balance approach. The experimental area is located in a representative orchard growing area of eastern Sicily (Italy. The performance of Surface Renewal (SR analysis for estimating sensible heat flux (H was analysed and evaluated in terms of correlation with H fluxes from the eddy covariance (EC method. Study revealed that the mean available energy (RN- G and latent heat flux (LE were of about 300 W m-2 and 237 W m-2, respectively, during dry periods and unstable-case atmospheric conditions. The estimated crop coefficient Kc values for the orchard crop averaged close to 0.80, which is considerably higher than previous FAO studies that found the value to be 0.65 for citrus with 70% of ground cover. The intercepted photosynthetically active radiation (LI PAR by the crop was measured and relationships between LAI and crop coefficient (Kc were established.

  12. Energy loss spectroscopy applied to surface studies

    International Nuclear Information System (INIS)

    Lecante, J.

    1975-01-01

    The analysis of energy losses suffered by slow electrons (5eV to 300eV) back-scattered by single crystal surfaces appears to be a powerful method for surfaces studies. The inelastic scattering of these slow electrons limits their escape depth to the surface region. After a review of the basic excitation processes due to the interaction between electrons and surfaces (phonons, plasmons and electronic transitions) a brief discussion is given about the instruments needed for this electrons spectroscopy. Finally some experimental results are listed and it is shown that the comparison of the results given by ELS with other surface sensitive methods such as UPS is very fruitful and new information can be obtained. The improvement of theoretical studies on surface excitations due to slow electrons will provide in the next future the possibility of analysing in a more quantitative way the results given by ELS [fr

  13. Daylight prediction techniques in energy design tools

    Energy Technology Data Exchange (ETDEWEB)

    Milne, M.; Zurick, J. [California Univ., Los Angeles, Dept. of Architecture, CA (United States)

    1998-09-01

    Four different whole-building energy design tool systems that calculate energy savings from daylighting and that display annual performance on an-hour-by-hour basis, have been tested. The nature of design tools, the sources of hourly outdoor illuminance data, the ways of predicting indoor illumination, the assumptions of each tool, and the resulting energy savings of the design tools tested are discussed. The tests were carried out with the essential criteria for evaluating whole-building daylighting and energy design tools in mind. These have been identified as user confidence, accuracy, response time, and the amount of detail. Results of the tests, all four of them run on a single elementary school classroom for the sake of comparability, were provided. 9 refs., 2 figs.

  14. Surface Plasmon-Assisted Solar Energy Conversion.

    Science.gov (United States)

    Dodekatos, Georgios; Schünemann, Stefan; Tüysüz, Harun

    2016-01-01

    The utilization of localized surface plasmon resonance (LSPR) from plasmonic noble metals in combination with semiconductors promises great improvements for visible light-driven photocatalysis, in particular for energy conversion. This review summarizes the basic principles of plasmonic photocatalysis, giving a comprehensive overview about the proposed mechanisms for enhancing the performance of photocatalytically active semiconductors with plasmonic devices and their applications for surface plasmon-assisted solar energy conversion. The main focus is on gold and, to a lesser extent, silver nanoparticles in combination with titania as semiconductor and their usage as active plasmonic photocatalysts. Recent advances in water splitting, hydrogen generation with sacrificial organic compounds, and CO2 reduction to hydrocarbons for solar fuel production are highlighted. Finally, further improvements for plasmonic photocatalysts, regarding performance, stability, and economic feasibility, are discussed for surface plasmon-assisted solar energy conversion.

  15. A topological screening heuristic for low-energy, high-index surfaces

    Science.gov (United States)

    Sun, Wenhao; Ceder, Gerbrand

    2018-03-01

    Robust ab initio investigations of nanoparticle surface properties require a method to identify candidate low-energy surface facets a priori. By assuming that low-energy surfaces are planes with high atomic density, we devise an efficient algorithm to screen for low-energy surface orientations, even if they have high (hkl) miller indices. We successfully predict the observed low-energy, high-index { 10 12 bar } and { 10 1 bar 4 } surfaces of hematite α-Fe2O3, the {311} surfaces of cuprite Cu2O, and the {112} surfaces of anatase TiO2. We further tabulate candidate low-energy surface orientations for nine of the most common binary oxide structures. Screened surfaces are found to be generally applicable across isostructural compounds with varying chemistries, although relative surface energies between facets may vary based on the preferred coordination of the surface atoms.

  16. Prediction and Migration of Surface-related Resonant Multiples

    KAUST Repository

    Guo, Bowen

    2015-08-19

    Surface-related resonant multiples can be migrated to achieve better resolution than migrating primary reflections. We now derive the formula for migrating surface-related resonant multiples, and show its super-resolution characteristics. Moreover, a method is proposed to predict surface-related resonant multiples with zero-offset primary reflections. The prediction can be used to indentify and extract the true resonant multiple from other events. Both synthetic and field data are used to validate this prediction.

  17. Energy loss spectroscopy applied to surface studies

    International Nuclear Information System (INIS)

    Lecante, J.

    1975-01-01

    The analysis of energy losses suffered by slow electrons (5 eV to 300 eV) back-scattered by single crystal surfaces appears to be a powerful method for surfaces studies. The inelastic scattering of these slow electrons limits their escape depth to the surface region which is defined here. After a review of the basic excitation processes due to the interaction between electrons and surfaces (phonons, plasmons and electronic transitions) a brief discussion is given about the instruments needed for this electron spectroscopy. Finally some experimental results are listed and it is shown that the comparison of the results given by ELS with other surface sensitive methods such as UPS is very fruitful and new information can be obtained [fr

  18. Fracture surface energy of the Punchbowl fault, San Andreas system.

    Science.gov (United States)

    Chester, Judith S; Chester, Frederick M; Kronenberg, Andreas K

    2005-09-01

    Fracture energy is a form of latent heat required to create an earthquake rupture surface and is related to parameters governing rupture propagation and processes of slip weakening. Fracture energy has been estimated from seismological and experimental rock deformation data, yet its magnitude, mechanisms of rupture surface formation and processes leading to slip weakening are not well defined. Here we quantify structural observations of the Punchbowl fault, a large-displacement exhumed fault in the San Andreas fault system, and show that the energy required to create the fracture surface area in the fault is about 300 times greater than seismological estimates would predict for a single large earthquake. If fracture energy is attributed entirely to the production of fracture surfaces, then all of the fracture surface area in the Punchbowl fault could have been produced by earthquake displacements totalling <1 km. But this would only account for a small fraction of the total energy budget, and therefore additional processes probably contributed to slip weakening during earthquake rupture.

  19. Surface energy of very neutron rich nuclei

    CERN Document Server

    Von Groote, H

    1976-01-01

    For a microscopic model calculation of the nuclear surface-energy coefficient sigma the surface energy is defined as the energy loss of an uncharged, semiinfinite (inhomogeneous) two-component system compared to an infinite (homogeneous) system with the same particle asymmetry delta . Using the Thomas-Fermi model the calculations are performed for a series of systems with increasing delta , starting from symmetric matter ( delta =0) and extending beyond the drip line of the neutrons, until the system undergoes a phase transition to a homogeneous system. The results for the surface energy as well as for the neutron skin and for the surface diffuseness are compared to the macroscopic approach of the Droplet Model (DM), which turns out to be a good approximation for small asymmetries typical for the region of the valley of beta -stability. For larger asymmetries, close to the drip lines, terms of higher order than contained in the DM approach are no longer negligible. Beyond the drip lines the pressure of the ou...

  20. Potential energy surface of alanine polypeptide chains

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    The multidimensional potential energy surfaces of the peptide chains consisting of three and six alanine (Ala) residues have been studied with respect to the degrees of freedom related to the twist of these molecules relative to the peptide backbone (these degrees of freedom are responsible...

  1. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-12-20

    We study the bulk deformation properties of the Skyrme nuclear energy density functionals. 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 energy density functionals. 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.

  2. Predicting hydration energies for multivalent ions

    DEFF Research Database (Denmark)

    Andersson, Martin Peter; Stipp, Susan Louise Svane

    2014-01-01

    We have predicted the free energy of hydration for 40 monovalent and multivalent cations and anions using density functional theory and the implicit solvent model COnductor like Screening MOdel for Real Solvents (COSMO-RS) at the Becke-Perdew (BP)/Triple zeta valence with polarization functions...... (TZVP) level. Agreement with experimental data for monovalent and divalent ions is good and shows no significant systematic errors. Predictions are noticeably better than with standard COSMO. The agreement with experimental data for trivalent and tetravalent ions is slightly worse and shows systematic...... errors. Our results indicate that quantum chemical calculations combined with COSMO-RS solvent treatment is a reliable method for treating multivalent ions in solution, provided one hydration shell of explicit water molecules is included for metal cations. The accuracy is not high enough to allow...

  3. Modelling of low energy ion sputtering from oxide surfaces

    International Nuclear Information System (INIS)

    Kubart, T; Nyberg, T; Berg, S

    2010-01-01

    The main aim of this work is to present a way to estimate the values of surface binding energy for oxides. This is done by fitting results from the binary collisions approximation code Tridyn with data from the reactive sputtering processing curves, as well as the elemental composition obtained from x-ray photoelectron spectroscopy (XPS). Oxide targets of Al, Ti, V, Nb and Ta are studied. The obtained surface binding energies are then used to predict the partial sputtering yields. Anomalously high sputtering yield is observed for the TiO 2 target. This is attributed to the high sputtering yield of Ti lower oxides. Such an effect is not observed for the other studied metals. XPS measurement of the oxide targets confirms the formation of suboxides during ion bombardment as well as an oxygen deficient surface in the steady state. These effects are confirmed from the processing curves from the oxide targets showing an elevated sputtering rate in pure argon.

  4. Energy redistribution in diatomic molecules on surfaces

    International Nuclear Information System (INIS)

    Asscher, M.; Somorjai, G.A.

    1984-04-01

    Translational and internal degrees of freedom of a scattered beam of NO molecules from a Pt(111) single crystal surface were measured as a function of scattering angle and crystal temperature in the range 450 to 1250K. None of the three degrees of freedom were found to fully accommodate to the crystal temperature, the translational degree being the most accommodated and the rotational degree of freedom the least. A precursor state model is suggested to account for the incomplete accommodation of translational and vibrational degrees of freedom as a function of crystal temperature and incident beam energy. The vibrational accommodation is further discussed in terms of a competition between desorption and vibrational excitation processes, thus providing valuable information on the interaction between vibrationally excited molecules and surfaces. Energy transfer into rotational degrees of freedom is qualitatively discussed

  5. Surface energy budget and turbulent fluxes at Arctic terrestrial sites

    Science.gov (United States)

    Grachev, Andrey; Persson, Ola; Uttal, Taneil; Konopleva-Akish, Elena; Crepinsek, Sara; Cox, Christopher; Fairall, Christopher; Makshtas, Alexander; Repina, Irina

    2017-04-01

    Determination of the surface energy budget (SEB) and all SEB components at the air-surface interface are required in a wide variety of applications including atmosphere-land/snow simulations and validation of the surface fluxes predicted by numerical models over different spatial and temporal scales. Here, comparisons of net surface energy budgets at two Arctic sites are made using long-term near-continuous measurements of hourly averaged surface fluxes (turbulent, radiation, and soil conduction). One site, Eureka (80.0 N; Nunavut, Canada), is located in complex topography near a fjord about 200 km from the Arctic Ocean. The other site, Tiksi (71.6 N; Russian East Siberia), is located on a relatively flat coastal plain less than 1 km from the shore of Tiksi Bay, a branch of the Arctic Ocean. We first analyzed diurnal and annual cycles of basic meteorological parameters and key SEB components at these locations. Although Eureka and Tiksi are located on different continents and at different latitudes, the annual course of the surface meteorology and SEB components are qualitatively similar. Surface energy balance closure is a formulation of the conservation of energy principle. Our direct measurements of energy balance for both Arctic sites show that the sum of the turbulent sensible and latent heat fluxes and the ground (conductive) heat flux systematically underestimate the net radiation by about 25-30%. This lack of energy balance closure is a fundamental and pervasive problem in micrometeorology. We discuss a variety of factors which may be responsible for the lack of SEB closure. In particular, various storage terms (e.g., air column energy storage due to radiative and/or sensible heat flux divergence, ground heat storage above the soil flux plate, energy used in photosynthesis, canopy biomass heat storage). For example, our observations show that the photosynthesis storage term is relatively small (about 1-2% of the net radiation), but about 8-12% of the

  6. Summertime influences of tidal energy advection on the surface energy balance in a mangrove forest

    Directory of Open Access Journals (Sweden)

    J. G. Barr

    2013-01-01

    Full Text Available Mangrove forests are ecosystems susceptible to changing water levels and temperatures due to climate change as well as perturbations resulting from tropical storms. Numerical models can be used to project mangrove forest responses to regional and global environmental changes, and the reliability of these models depends on surface energy balance closure. However, for tidal ecosystems, the surface energy balance is complex because the energy transport associated with tidal activity remains poorly understood. This study aimed to quantify impacts of tidal flows on energy dynamics within a mangrove ecosystem. To address the research objective, an intensive 10-day study was conducted in a mangrove forest located along the Shark River in the Everglades National Park, FL, USA. Forest–atmosphere turbulent exchanges of energy were quantified with an eddy covariance system installed on a 30-m-tall flux tower. Energy transport associated with tidal activity was calculated based on a coupled mass and energy balance approach. The mass balance included tidal flows and accumulation of water on the forest floor. The energy balance included temporal changes in enthalpy, resulting from tidal flows and temperature changes in the water column. By serving as a net sink or a source of available energy, flood waters reduced the impact of high radiational loads on the mangrove forest. Also, the regression slope of available energy versus sink terms increased from 0.730 to 0.754 and from 0.798 to 0.857, including total enthalpy change in the water column in the surface energy balance for 30-min periods and daily daytime sums, respectively. Results indicated that tidal inundation provides an important mechanism for heat removal and that tidal exchange should be considered in surface energy budgets of coastal ecosystems. Results also demonstrated the importance of including tidal energy advection in mangrove biophysical models that are used for predicting ecosystem

  7. Research of performance prediction to energy on hydraulic turbine

    International Nuclear Information System (INIS)

    Quan, H; Li, R N; Li, Q F; Han, W; Su, Q M

    2012-01-01

    Refer to the low specific speed Francis turbine blade design principle and double-suction pump structure. Then, design a horizontal double-channel hydraulic turbine Francis. Through adding different guide vane airfoil and and no guide vane airfoil on the hydraulic conductivity components to predict hydraulic turbine energy and using Fluent software to numerical simulation that the operating conditions and point. The results show that the blade pressure surface and suction surface pressure is low when the hydraulic turbine installation is added standard positive curvature of the guide vane and modified positive curvature of guide vane. Therefore, the efficiency of energy recovery is low. However, the pressure of negative curvature guide vane and symmetric guide vane added on hydraulic turbine installations is larger than that of the former ones, and it is conducive to working of runner. With the decreasing of guide vane opening, increasing of inlet angle, flow state gets significantly worse. Then, others obvious phenomena are that the reflux and horizontal flow appeared in blade pressure surface. At the same time, the vortex was formed in Leaf Road, leading to the loss of energy. Through analyzing the distribution of pressure, velocity, flow lines of over-current flow in the the back hydraulic conductivity components in above programs we can known that the hydraulic turbine installation added guide vane is more reasonable than without guide vanes, it is conducive to improve efficiency of energy conversion.

  8. Predicting Induced Radioactivity at High Energy Accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Fasso, Alberto

    1999-08-27

    Radioactive nuclides are produced at high-energy electron accelerators by different kinds of particle interactions with accelerator components and shielding structures. Radioactivity can also be induced in air, cooling fluids, soil and groundwater. The physical reactions involved include spallations due to the hadronic component of electromagnetic showers, photonuclear reactions by intermediate energy photons and low-energy neutron capture. Although the amount of induced radioactivity is less important than that of proton accelerators by about two orders of magnitude, reliable methods to predict induced radioactivity distributions are essential in order to assess the environmental impact of a facility and to plan its decommissioning. Conventional techniques used so far are reviewed, and a new integrated approach is presented, based on an extension of methods used at proton accelerators and on the unique capability of the FLUKA Monte Carlo code to handle the whole joint electromagnetic and hadronic cascade, scoring residual nuclei produced by all relevant particles. The radiation aspects related to the operation of superconducting RF cavities are also addressed.

  9. Prediction of Ductile Fracture Surface Roughness Scaling

    DEFF Research Database (Denmark)

    Needleman, Alan; Tvergaard, Viggo; Bouchaud, Elisabeth

    2012-01-01

    . Ductile crack growth in a thin strip under mode I, overall plane strain, small scale yielding conditions is analyzed. Although overall plane strain loading conditions are prescribed, full 3D analyses are carried out to permit modeling of the three dimensional material microstructure and of the resulting......Experimental observations have shown that the roughness of fracture surfaces exhibit certain characteristic scaling properties. Here, calculations are carried out to explore the extent to which a ductile damage/fracture constitutive relation can be used to model fracture surface roughness scaling...... three dimensional stress and deformation states that develop in the fracture process region. An elastic-viscoplastic constitutive relation for a progressively cavitating plastic solid is used to model the material. Two populations of second phase particles are represented: large inclusions with low...

  10. Low Energy Nuclear Reaction Products at Surfaces

    Science.gov (United States)

    Nagel, David J.

    2008-03-01

    This paper examines the evidence for LENR occurring on or very near to the surface of materials. Several types of experimental indications for LENR surface reactions have been reported and will be reviewed. LENR result in two types of products, energy and the appearance of new elements. The level of instantaneous power production can be written as the product of four factors: (1) the total area of the surface on which the reactions can occur, (2) the fraction of the area that is active at any time, (3) the reaction rate, that is, the number of reactions per unit active area per second, and (4) the energy produced per reaction. Each of these factors, and their limits, are reviewed. A graphical means of relating these four factors over their wide variations has been devised. The instantaneous generation of atoms of new elements can also be written as the product of the first three factors and the new elemental mass produced per reaction. Again, a graphical means of presenting the factors and their results over many orders of magnitude has been developed.

  11. Robust Prediction of High Lift Using Surface Vorticity, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — FlightStream has been developed a fast, accurate, aerodynamic prediction code based on vorticity computations on the surface of an aircraft. The code, though still a...

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

    Science.gov (United States)

    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

  13. The prediction of BRDFs from surface profile measurements

    International Nuclear Information System (INIS)

    Church, E.L.; Takacs, P.Z.; Leonard, T.A.

    1989-01-01

    This paper discusses methods of predicting the BRDF of smooth surfaces from profile measurements of their surface finish. The conversion of optical profile data to the BRDF at the same wavelength is essentially independent of scattering models, while the conversion of mechanical measurements, and wavelength scaling in general, are model dependent. Procedures are illustrated for several surfaces, including two from the recent HeNe BRDF round robin, and results are compared with measured data. Reasonable agreement is found except for surfaces which involve significant scattering from isolated surface defects which are poorly sampled in the profile data

  14. Electronic energy transfer from molecules to metal and semiconductor surfaces, and chemisorption-induced changes in optical response of the nickel (111) surface

    International Nuclear Information System (INIS)

    Whitmore, P.M.

    1982-10-01

    The evolution of molecular excited states near solid surfaces is investigated. The mechanisms through which energy is transferred to the surface are described within a classical image dipole picture of the interaction. More sophisticated models for the dielectric response of the solid surface add important new decay channels for the energy dissipation. The predictions and applicability of three of these refined theories are discussed

  15. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    KAUST Repository

    Bealing, Clive R.; Baumgardner, William J.; Choi, Joshua J.; Hanrath, Tobias; Hennig, Richard G.

    2012-01-01

    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind

  16. Method of predicting surface deformation in the form of sinkholes

    Energy Technology Data Exchange (ETDEWEB)

    Chudek, M.; Arkuszewski, J.

    1980-06-01

    Proposes a method for predicting probability of sinkhole shaped subsidence, number of funnel-shaped subsidences and size of individual funnels. The following factors which influence the sudden subsidence of the surface in the form of funnels are analyzed: geologic structure of the strata between mining workings and the surface, mining depth, time factor, and geologic disolocations. Sudden surface subsidence is observed only in the case of workings situated up to a few dozen meters from the surface. Using the proposed method is explained with some examples. It is suggested that the method produces correct results which can be used in coal mining and in ore mining. (1 ref.) (In Polish)

  17. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

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

    Science.gov (United States)

    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.

  19. RELATIONSHIP BETWEEN FOAMING BEHAVIOR AND SURFACE ENERGY OF ASPHALT BINDER

    Directory of Open Access Journals (Sweden)

    Jian-ping Xu

    2017-12-01

    Full Text Available To solve the problem of insufficiency in microscopic performance of foamed asphalt binder, surface energy theory was utilized to analyze the foaming behavior and wettability of asphalt binder. Based on the surface energy theory, the Wilhelmy plate method and universal sorption device method were employed to measure the surface energy components of asphalt binders and aggregates, respectively. Combined with the traditional evaluation indictor for foamed asphalt, the relationship between the foaming property and surface energy of asphalt binder was analyzed. According to the surface energy components, the wettability of asphalt binder to aggregate was calculated to verify the performance of foamed asphalt mixture. Results indicate that the foaming behavior of asphalt will be influenced by surface energy, which will increase with the decline of surface energy. In addition, the surface energy of asphalt binder significantly influences the wettability of asphalt binder to aggregates. Meanwhile, there is an inversely proportional relationship between surface energy of asphalt binder and wettability. Therefore, it can be demonstrated that surface energy is a good indictor which can be used to evaluate the foaming behavior of the asphalt binder. And it is suggested to choose the asphalt binder with lower surface energy in the process of design of foamed asphalt mixture.

  20. Model Predictive Control for Smart Energy Systems

    DEFF Research Database (Denmark)

    Halvgaard, Rasmus

    pumps, heat tanks, electrical vehicle battery charging/discharging, wind farms, power plants). 2.Embed forecasting methodologies for the weather (e.g. temperature, solar radiation), the electricity consumption, and the electricity price in a predictive control system. 3.Develop optimization algorithms....... Chapter 3 introduces Model Predictive Control (MPC) including state estimation, filtering and prediction for linear models. Chapter 4 simulates the models from Chapter 2 with the certainty equivalent MPC from Chapter 3. An economic MPC minimizes the costs of consumption based on real electricity prices...... that determined the flexibility of the units. A predictive control system easily handles constraints, e.g. limitations in power consumption, and predicts the future behavior of a unit by integrating predictions of electricity prices, consumption, and weather variables. The simulations demonstrate the expected...

  1. Predicting Surface Runoff from Catchment to Large Region

    Directory of Open Access Journals (Sweden)

    Hongxia Li

    2015-01-01

    Full Text Available Predicting surface runoff from catchment to large region is a fundamental and challenging task in hydrology. This paper presents a comprehensive review for various studies conducted for improving runoff predictions from catchment to large region in the last several decades. This review summarizes the well-established methods and discusses some promising approaches from the following four research fields: (1 modeling catchment, regional and global runoff using lumped conceptual rainfall-runoff models, distributed hydrological models, and land surface models, (2 parameterizing hydrological models in ungauged catchments, (3 improving hydrological model structure, and (4 using new remote sensing precipitation data.

  2. Improved Modeling and Prediction of Surface Wave Amplitudes

    Science.gov (United States)

    2017-05-31

    AFRL-RV-PS- AFRL-RV-PS- TR-2017-0162 TR-2017-0162 IMPROVED MODELING AND PREDICTION OF SURFACE WAVE AMPLITUDES Jeffry L. Stevens, et al. Leidos...data does not license the holder or any other person or corporation; or convey any rights or permission to manufacture, use, or sell any patented...SUBTITLE Improved Modeling and Prediction of Surface Wave Amplitudes 5a. CONTRACT NUMBER FA9453-14-C-0225 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER

  3. Prediction-based Dynamic Energy Management in Wireless Sensor Networks

    Science.gov (United States)

    Wang, Xue; Ma, Jun-Jie; Wang, Sheng; Bi, Dao-Wei

    2007-01-01

    Energy consumption is a critical constraint in wireless sensor networks. Focusing on the energy efficiency problem of wireless sensor networks, this paper proposes a method of prediction-based dynamic energy management. A particle filter was introduced to predict a target state, which was adopted to awaken wireless sensor nodes so that their sleep time was prolonged. With the distributed computing capability of nodes, an optimization approach of distributed genetic algorithm and simulated annealing was proposed to minimize the energy consumption of measurement. Considering the application of target tracking, we implemented target position prediction, node sleep scheduling and optimal sensing node selection. Moreover, a routing scheme of forwarding nodes was presented to achieve extra energy conservation. Experimental results of target tracking verified that energy-efficiency is enhanced by prediction-based dynamic energy management.

  4. Prediction-based Dynamic Energy Management in Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Dao-Wei Bi

    2007-03-01

    Full Text Available Energy consumption is a critical constraint in wireless sensor networks. Focusing on the energy efficiency problem of wireless sensor networks, this paper proposes a method of prediction-based dynamic energy management. A particle filter was introduced to predict a target state, which was adopted to awaken wireless sensor nodes so that their sleep time was prolonged. With the distributed computing capability of nodes, an optimization approach of distributed genetic algorithm and simulated annealing was proposed to minimize the energy consumption of measurement. Considering the application of target tracking, we implemented target position prediction, node sleep scheduling and optimal sensing node selection. Moreover, a routing scheme of forwarding nodes was presented to achieve extra energy conservation. Experimental results of target tracking verified that energy-efficiency is enhanced by prediction-based dynamic energy management.

  5. The energy balance of the earth's surface : a practical approach

    NARCIS (Netherlands)

    Bruin, de H.A.R.

    1982-01-01

    This study is devoted to the energy balance of the earth's surface with a special emphasis on practical applications. A simple picture of the energy exchange processes that take place at the ground is the following. Per unit time and area an amount of radiant energy is supplied to the surface. This

  6. Surface energy loss processes in XPS studied by absolute reflection electron energy loss spectroscopy

    International Nuclear Information System (INIS)

    Nagatomi, T.; Goto, K.

    2010-01-01

    The results of the investigation of the inelastic interaction of 300-3000 eV electrons with the Ni and Au surfaces by the analysis of absolute reflection electron energy loss spectroscopy (REELS) spectra were described. The present analysis enables the inelastic mean free path (IMFP), surface excitation parameter (SEP) and differential SEP (DSEP) to be obtained simultaneously from an absolute REELS spectrum. The obtained IMFPs for Ni and Au showed a good agreement with those calculated using the TPP-2M predictive equation. The present SEPs determined for Ni and Au were fitted to the Chen's formula describing the dependence of the SEP on the electron energy, and material parameters for Ni and Au in Chen's formula were proposed. The present DESPs were compared with the theoretical results, and a reasonable agreement between the experimentally determined DSEPs and theoretical results was confirmed. The MC modeling of calculating the REELS spectrum, in which energy loss processes due to surface excitations are taken into account, was also described. The IMFP, SEP and DSEP determined by the present absolute REELS analysis were employed to describe energy loss processes by inelastic scattering in the proposed MC simulation. The simulated REELS spectra were found to be in a good agreement with the experimental spectra for both Ni and Au.

  7. Tuning and predicting the wetting of nanoengineered material surface

    Science.gov (United States)

    Ramiasa-MacGregor, M.; Mierczynska, A.; Sedev, R.; Vasilev, K.

    2016-02-01

    The wetting of a material can be tuned by changing the roughness on its surface. Recent advances in the field of nanotechnology open exciting opportunities to control macroscopic wetting behaviour. Yet, the benchmark theories used to describe the wettability of macroscopically rough surfaces fail to fully describe the wetting behaviour of systems with topographical features at the nanoscale. To shed light on the events occurring at the nanoscale we have utilised model gradient substrata where surface nanotopography was tailored in a controlled and robust manner. The intrinsic wettability of the coatings was varied from hydrophilic to hydrophobic. The measured water contact angle could not be described by the classical theories. We developed an empirical model that effectively captures the experimental data, and further enables us to predict the wetting of surfaces with nanoscale roughness by considering the physical and chemical properties of the material. The fundamental insights presented here are important for the rational design of advanced materials having tailored surface nanotopography with predictable wettability.The wetting of a material can be tuned by changing the roughness on its surface. Recent advances in the field of nanotechnology open exciting opportunities to control macroscopic wetting behaviour. Yet, the benchmark theories used to describe the wettability of macroscopically rough surfaces fail to fully describe the wetting behaviour of systems with topographical features at the nanoscale. To shed light on the events occurring at the nanoscale we have utilised model gradient substrata where surface nanotopography was tailored in a controlled and robust manner. The intrinsic wettability of the coatings was varied from hydrophilic to hydrophobic. The measured water contact angle could not be described by the classical theories. We developed an empirical model that effectively captures the experimental data, and further enables us to predict the

  8. Energy Accommodation from Surface Catalyzed Reactions in Air Plasmas

    Data.gov (United States)

    National Aeronautics and Space Administration — Understanding energy transport at the gas-surface interface between catalytic/reacting surfaces exposed to highly dissociated plasmas remains a significant research...

  9. Predicting supramolecular self-assembly on reconstructed metal surfaces

    Science.gov (United States)

    Roussel, Thomas J.; Barrena, Esther; Ocal, Carmen; Faraudo, Jordi

    2014-06-01

    The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule-molecule interactions are enhanced in a way that long-range order is promoted. Also, the presence of a distortion in a reconstructed surface pattern not only induces the presence of long-range order but also is able to drive the organization of DIP into two coexisting homochiral domains, in quantitative agreement with STM experiments. On the other hand, only short range order is obtained in other reconstructions of the Au(111) surface. The simulation strategy opens interesting perspectives to tune the supramolecular structure by simulation design and surface engineering if choosing the right molecular building blocks and stabilising the chosen reconstruction pattern.The prediction of supramolecular self-assembly onto solid surfaces is still challenging in many situations of interest for nanoscience. In particular, no previous simulation approach has been capable to simulate large self-assembly patterns of organic molecules over reconstructed surfaces (which have periodicities over large distances) due to the large number of surface atoms and adsorbing molecules involved. Using a novel simulation technique, we report here large scale simulations of the self-assembly patterns of an organic molecule (DIP) over different reconstructions of the Au(111) surface. We show that on particular reconstructions, the molecule

  10. Chapter 16 - Predictive Analytics for Comprehensive Energy Systems State Estimation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yingchen [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yang, Rui [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Hodge, Brian S [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zhang, Jie [University of Texas at Dallas; Weng, Yang [Arizona State University

    2017-12-01

    Energy sustainability is a subject of concern to many nations in the modern world. It is critical for electric power systems to diversify energy supply to include systems with different physical characteristics, such as wind energy, solar energy, electrochemical energy storage, thermal storage, bio-energy systems, geothermal, and ocean energy. Each system has its own range of control variables and targets. To be able to operate such a complex energy system, big-data analytics become critical to achieve the goal of predicting energy supplies and consumption patterns, assessing system operation conditions, and estimating system states - all providing situational awareness to power system operators. This chapter presents data analytics and machine learning-based approaches to enable predictive situational awareness of the power systems.

  11. Energy models for commercial energy prediction and substitution of renewable energy sources

    International Nuclear Information System (INIS)

    Iniyan, S.; Suganthi, L.; Samuel, Anand A.

    2006-01-01

    In this paper, three models have been projected namely Modified Econometric Mathematical (MEM) model, Mathematical Programming Energy-Economy-Environment (MPEEE) model, and Optimal Renewable Energy Mathematical (OREM) model. The actual demand for coal, oil and electricity is predicted using the MEM model based on economic, technological and environmental factors. The results were used in the MPEEE model, which determines the optimum allocation of commercial energy sources based on environmental limitations. The gap between the actual energy demand from the MEM model and optimal energy use from the MPEEE model, has to be met by the renewable energy sources. The study develops an OREM model that would facilitate effective utilization of renewable energy sources in India, based on cost, efficiency, social acceptance, reliability, potential and demand. The economic variations in solar energy systems and inclusion of environmental constraint are also analyzed with OREM model. The OREM model will help policy makers in the formulation and implementation of strategies concerning renewable energy sources in India for the next two decades

  12. Energy quantization for approximate H-surfaces and applications

    Directory of Open Access Journals (Sweden)

    Shenzhou Zheng

    2013-07-01

    Full Text Available We consider weakly convergent sequences of approximate H-surface maps defined in the plane with their tension fields bounded in $L^p$ for p> 4/3, and establish an energy quantization that accounts for the loss of their energies by the sum of energies over finitely many nontrivial bubbles maps on $mathbb{R}^2$. As a direct consequence, we establish the energy identity at finite singular time to their H-surface flows.

  13. Departure Queue Prediction for Strategic and Tactical Surface Scheduler Integration

    Science.gov (United States)

    Zelinski, Shannon; Windhorst, Robert

    2016-01-01

    A departure metering concept to be demonstrated at Charlotte Douglas International Airport (CLT) will integrate strategic and tactical surface scheduling components to enable the respective collaborative decision making and improved efficiency benefits these two methods of scheduling provide. This study analyzes the effect of tactical scheduling on strategic scheduler predictability. Strategic queue predictions and target gate pushback times to achieve a desired queue length are compared between fast time simulations of CLT surface operations with and without tactical scheduling. The use of variable departure rates as a strategic scheduler input was shown to substantially improve queue predictions over static departure rates. With target queue length calibration, the strategic scheduler can be tuned to produce average delays within one minute of the tactical scheduler. However, root mean square differences between strategic and tactical delays were between 12 and 15 minutes due to the different methods the strategic and tactical schedulers use to predict takeoff times and generate gate pushback clearances. This demonstrates how difficult it is for the strategic scheduler to predict tactical scheduler assigned gate delays on an individual flight basis as the tactical scheduler adjusts departure sequence to accommodate arrival interactions. Strategic/tactical scheduler compatibility may be improved by providing more arrival information to the strategic scheduler and stabilizing tactical scheduler changes to runway sequence in response to arrivals.

  14. Predictive model for convective flows induced by surface reactivity contrast

    Science.gov (United States)

    Davidson, Scott M.; Lammertink, Rob G. H.; Mani, Ali

    2018-05-01

    Concentration gradients in a fluid adjacent to a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro- and diffusio-osmotic phenomena. In this study, we have analyzed reactive patterns that release and consume protons, analogous to bimetallic catalytic conversion of peroxide. Similar systems have typically been studied using either scaling analysis to predict trends or costly numerical simulation. Here, we present a simple analytical model, bridging the gap in quantitative understanding between scaling relations and simulations, to predict the induced potentials and consequent velocities in such systems without the use of any fitting parameters. Our model is tested against direct numerical solutions to the coupled Poisson, Nernst-Planck, and Stokes equations. Predicted slip velocities from the model and simulations agree to within a factor of ≈2 over a multiple order-of-magnitude change in the input parameters. Our analysis can be used to predict enhancement of mass transport and the resulting impact on overall catalytic conversion, and is also applicable to predicting the speed of catalytic nanomotors.

  15. Quantification of Uncertainty in Predicting Building Energy Consumption

    DEFF Research Database (Denmark)

    Brohus, Henrik; Frier, Christian; Heiselberg, Per

    2012-01-01

    Traditional building energy consumption calculation methods are characterised by rough approaches providing approximate figures with high and unknown levels of uncertainty. Lack of reliable energy resources and increasing concerns about climate change call for improved predictive tools. A new...... approach for the prediction of building energy consumption is presented. The approach quantifies the uncertainty of building energy consumption by means of stochastic differential equations. The approach is applied to a general heat balance for an arbitrary number of loads and zones in a building...... for the dynamic thermal behaviour of buildings. However, for air flow and energy consumption it is found to be much more significant due to less “damping”. Probabilistic methods establish a new approach to the prediction of building energy consumption, enabling designers to include stochastic parameters like...

  16. Sensitivity of point scale surface runoff predictions to rainfall resolution

    Directory of Open Access Journals (Sweden)

    A. J. Hearman

    2007-01-01

    Full Text Available This paper investigates the effects of using non-linear, high resolution rainfall, compared to time averaged rainfall on the triggering of hydrologic thresholds and therefore model predictions of infiltration excess and saturation excess runoff at the point scale. The bounded random cascade model, parameterized to three locations in Western Australia, was used to scale rainfall intensities at various time resolutions ranging from 1.875 min to 2 h. A one dimensional, conceptual rainfall partitioning model was used that instantaneously partitioned water into infiltration excess, infiltration, storage, deep drainage, saturation excess and surface runoff, where the fluxes into and out of the soil store were controlled by thresholds. The results of the numerical modelling were scaled by relating soil infiltration properties to soil draining properties, and in turn, relating these to average storm intensities. For all soil types, we related maximum infiltration capacities to average storm intensities (k* and were able to show where model predictions of infiltration excess were most sensitive to rainfall resolution (ln k*=0.4 and where using time averaged rainfall data can lead to an under prediction of infiltration excess and an over prediction of the amount of water entering the soil (ln k*>2 for all three rainfall locations tested. For soils susceptible to both infiltration excess and saturation excess, total runoff sensitivity was scaled by relating drainage coefficients to average storm intensities (g* and parameter ranges where predicted runoff was dominated by infiltration excess or saturation excess depending on the resolution of rainfall data were determined (ln g*<2. Infiltration excess predicted from high resolution rainfall was short and intense, whereas saturation excess produced from low resolution rainfall was more constant and less intense. This has important implications for the accuracy of current hydrological models that use time

  17. Analysis of surface with low energy ions

    International Nuclear Information System (INIS)

    Oliver, A.; Miranda, J.

    1989-01-01

    Nuclear techniques applied to element analysis presents different characteristics depending on projectile energy. It can seen observed than an energy (E ≅ 1 MeV) exists which separate two regions for which sensitivity, information analysis and resolution in detection are different. For this work, we describe for the energy region E ≤ 1 MeV, the advantage of the three most used techniques which are PIXE, RBS y RNR. (Author)

  18. Prediction of incipient flow boiling from a uniformly heated surface

    International Nuclear Information System (INIS)

    Yin, S.T.; Abdelmessih, A.H.

    1977-01-01

    This study was undertaken to investigate the phenomenon of liquid superheat during incipient boiling in a uniformly heated forced convection channel. Experimental data were obtained using Freon 11 as the test medium. Based on existing theories, an analytical method was developed for predicting the point of termination of nucleate boiling, observed during a decreasing heat flux process with a nucleation activated surface. The method may also be used to predict the point of boiling incipience, observed during an increasing heat flux process with a non-activated surface; this point does not appear to have been treated analytically in previous work. It can be shown that some of the existing models are special cases of the present formulation

  19. Numerically predicting horizontally oriented spent fuel rod surface temperatures

    International Nuclear Information System (INIS)

    Wix, S.D.; Koski, J.A.

    1993-01-01

    A comparison between numerical calculations with use of commercial thermal analysis software packages and experimental data simulating a horizontally oriented spent fuel rod array was performed. Twelve cases were analyzed using air and helium for the fill gas, with three different heat dissipation levels. The numerically predicted temperatures are higher than the experimental data for all levels of heat dissipation with air as the fill gas. The temperature differences are 4 degrees C and 23 degrees C for the low heat dissipation and high dissipation, respectively. The temperature predictions using helium as a fill gas are lower than the experimental data for the low and medium heat dissipation levels. The temperature predictions are 1 degrees C and 6 degrees C lower than the experimental data for the low and medium heat dissipation, respectively. For the high heat dissipation level, the temperature predictions are 16 degrees C higher than the experimental data. Differences between the predicted and experimental temperatures can be attributed to several factors. These factors include a experimental uncertainity in the temperature and heat dissipation measurements, actual convection effects not included in the model, and axial heat flow in the experimental data. This works demonstrates that horizontally oriented spent fuel rod surface temperature predictions can be made using existing commercial software packages. This work also shows that end effects, such as axial heat transfer through the spent fuel rods, will be increasingly important as the amount of dissipated heat increases

  20. Numerically predicting horizontally oriented spent fuel rod surface temperatures

    International Nuclear Information System (INIS)

    Wix, S.D.; Koski, J.A.

    1992-01-01

    A comparison between numerical calculations with use of commercial thermal analysis software packages and experimental data simulating a horizontally oriented spent fuel rod array was performed. Twelve cases were analyzed using air and helium for the fill gas, with three different heat dissipation levels. The numerically predicted temperatures are higher than the experimental data for all levels of heat dissipation with air as the fill gas. The temperature differences are 4 degree C and 23 degree C for the low heat dissipation and high heat dissipation, respectively. The temperature predictions using helium as a fill gas are lower than the experimental data for the low and medium heat dissipation levels. The temperature predictions are 1 degree C and 6 degree C lower than the experimental data for the low and medium heat dissipation, respectively. For the high heat dissipation level, the temperature predictions are 16 degree C higher than the experimental data. Differences between the predicted and experimental temperatures can be attributed to several factors. These factors include experimental uncertainty in the temperature and heat dissipation measurements, actual convection effects not included in the model, and axial heat flow in the experimental data. This work demonstrates that horizontally oriented spent fuel rod surface temperature predictions can be made using existing commercial software packages. This work also shows that end effects, such as axial heat transfer through the spent fuel rods, will be increasingly important as the amount of dissipated heat increases

  1. On the predictability of land surface fluxes from meteorological variables

    Science.gov (United States)

    Haughton, Ned; Abramowitz, Gab; Pitman, Andy J.

    2018-01-01

    Previous research has shown that land surface models (LSMs) are performing poorly when compared with relatively simple empirical models over a wide range of metrics and environments. Atmospheric driving data appear to provide information about land surface fluxes that LSMs are not fully utilising. Here, we further quantify the information available in the meteorological forcing data that are used by LSMs for predicting land surface fluxes, by interrogating FLUXNET data, and extending the benchmarking methodology used in previous experiments. We show that substantial performance improvement is possible for empirical models using meteorological data alone, with no explicit vegetation or soil properties, thus setting lower bounds on a priori expectations on LSM performance. The process also identifies key meteorological variables that provide predictive power. We provide an ensemble of empirical benchmarks that are simple to reproduce and provide a range of behaviours and predictive performance, acting as a baseline benchmark set for future studies. We reanalyse previously published LSM simulations and show that there is more diversity between LSMs than previously indicated, although it remains unclear why LSMs are broadly performing so much worse than simple empirical models.

  2. Reflections on the surface energy imbalance problem

    Science.gov (United States)

    Ray Leuning; Eva van Gorsela; William J. Massman; Peter R. Isaac

    2012-01-01

    The 'energy imbalance problem' in micrometeorology arises because at most flux measurement sites the sum of eddy fluxes of sensible and latent heat (H + λE) is less than the available energy (A). Either eddy fluxes are underestimated or A is overestimated. Reasons for the imbalance are: (1) a failure to satisfy the fundamental assumption of one-...

  3. Surface energy for electroluminescent polymers and indium-tin-oxide

    International Nuclear Information System (INIS)

    Zhong Zhiyou; Yin Sheng; Liu Chen; Zhong Youxin; Zhang Wuxing; Shi Dufang; Wang Chang'an

    2003-01-01

    The contact angles on the thin films of poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) and indium-tin-oxide (ITO) were measured by the sessile-drop technique. The surface energies of the films were calculated using the Owens-Wendt (OW) and van Oss-Chaudhury-Good (vOCG) approaches. The overall total surface energies of MEH-PPV and the as-received ITO were 30.75 and 30.07 mJ/m 2 , respectively. Both approaches yielded almost the same surface energies. The surface energies were mainly contributed from the dispersion interactions or Lifshitz-van der Waals (LW) interactions for both MEH-PPV and ITO. The changes in the contact angles and surface energies of the ITO films, due to different solvent cleaning processes and oxygen plasma treatments, were analyzed. Experimental results revealed that the total surface energy of the ITO films increased after various cleaning processes. In comparison with different solvents used in this study, we found that methanol is an effective solvent for ITO cleaning, as a higher surface energy was observed. ITO films treated with oxygen plasma showed the highest surface energy. This work demonstrated that contact angle measurement is a useful method to diagnose the cleaning effect on ITO films

  4. Economic Model Predictive Control for Smart Energy Systems

    DEFF Research Database (Denmark)

    Halvgaard, Rasmus

    Model Predictive Control (MPC) can be used to control the energy distribution in a Smart Grid with a high share of stochastic energy production from renewable energy sources like wind. Heat pumps for heating residential buildings can exploit the slow heat dynamics of a building to store heat and ...... and hereby shift the heat pump power consumption to periods with both low electricity prices and a high fraction of green energy in the grid.......Model Predictive Control (MPC) can be used to control the energy distribution in a Smart Grid with a high share of stochastic energy production from renewable energy sources like wind. Heat pumps for heating residential buildings can exploit the slow heat dynamics of a building to store heat...

  5. Can foot anthropometric measurements predict dynamic plantar surface contact area?

    Directory of Open Access Journals (Sweden)

    Collins Natalie

    2009-10-01

    Full Text Available Abstract Background Previous studies have suggested that increased plantar surface area, associated with pes planus, is a risk factor for the development of lower extremity overuse injuries. The intent of this study was to determine if a single or combination of foot anthropometric measures could be used to predict plantar surface area. Methods Six foot measurements were collected on 155 subjects (97 females, 58 males, mean age 24.5 ± 3.5 years. The measurements as well as one ratio were entered into a stepwise regression analysis to determine the optimal set of measurements associated with total plantar contact area either including or excluding the toe region. The predicted values were used to calculate plantar surface area and were compared to the actual values obtained dynamically using a pressure sensor platform. Results A three variable model was found to describe the relationship between the foot measures/ratio and total plantar contact area (R2 = 0.77, p R2 = 0.76, p Conclusion The results of this study indicate that the clinician can use a combination of simple, reliable, and time efficient foot anthropometric measurements to explain over 75% of the plantar surface contact area, either including or excluding the toe region.

  6. Prediction of Wind Energy Resources (PoWER) Users Guide

    Science.gov (United States)

    2016-01-01

    ARL-TR-7573● JAN 2016 US Army Research Laboratory Prediction of Wind Energy Resources (PoWER) User’s Guide by David P Sauter...manufacturer’s or trade names does not constitute an official endorsement or approval of the use thereof. Destroy this report when it is no longer needed. Do...not return it to the originator. ARL-TR-7573 ● JAN 2016 US Army Research Laboratory Prediction of Wind Energy Resources (PoWER

  7. Kramers-Kronig transform for the surface energy loss function

    International Nuclear Information System (INIS)

    Tan, G.L.; DeNoyer, L.K.; French, R.H.; Guittet, M.J.; Gautier-Soyer, M.

    2005-01-01

    A new pair of Kramers-Kronig (KK) dispersion relationships for the transformation of surface energy loss function Im[-1/(ε + 1)] has been proposed. The validity of the new surface KK transform is confirmed, using both a Lorentz oscillator model and the surface energy loss functions determined from the experimental complex dielectric function of SrTiO 3 and tungsten metal. The interband transition strength spectra (J cv ) have been derived either directly from the original complex dielectric function or from the derived dielectric function obtained from the KK transform of the surface energy loss function. The original J cv trace and post-J cv trace overlapped together for the three modes, indicating that the new surface Kramers-Kronig dispersion relationship is valid for the surface energy loss function

  8. Are inflationary predictions sensitive to very high energy physics?

    International Nuclear Information System (INIS)

    Burgess, C.P.; Lemieux, F.; Holman, R.; Cline, J.M.

    2003-01-01

    It has been proposed that the successful inflationary description of density perturbations on cosmological scales is sensitive to the details of physics at extremely high (trans-Planckian) energies. We test this proposal by examining how inflationary predictions depend on higher-energy scales within a simple model where the higher-energy physics is well understood. We find the best of all possible worlds: inflationary predictions are robust against the vast majority of high-energy effects, but can be sensitive to some effects in certain circumstances, in a way which does not violate ordinary notions of decoupling. This implies both that the comparison of inflationary predictions with CMB data is meaningful, and that it is also worth searching for small deviations from the standard results in the hopes of learning about very high energies. (author)

  9. Predicting the potential of energy from agricultural wastes in Malaysia

    International Nuclear Information System (INIS)

    Arifah Bahar; Ahmad Mahir Razali; Kamaruzzaman Sopian

    2000-01-01

    This paper presents the prediction of the potential of energy supply from agricultural wastes in Malaysia until the year 2005. The exponential smoothing method is used to predict the supply of energy from these resources. The prediction is based on four scenarios namely (a) business as usual, (b) increase in the plantation area by 1 % (c) increase in productivity by 1 % with no increase in plantation area and (d) decrease in plantation area of 1%. The agricultural wastes considered are from rubber, oil palm ,cocoa, paddy, coconut and pineapple resources. In Peninsular Malaysia, these resources include groundnut, sugar cane, and tapioca. Assuming an energy conversion of 30%, only three agricultural wastes can contribute as an energy supply i.e. oil palm, paddy and sugar cane wastes. The contribution of these resources to the demand of energy for Malaysia is 21% in the year 2000 and 17% in the year 2005. (Author)

  10. Model calculation for energy loss in ion-surface collisions

    International Nuclear Information System (INIS)

    Miraglia, J.E.; Gravielle, M.S.

    2003-01-01

    The so-called local plasma approximation is generalized to deal with projectiles colliding with surfaces of amorphous solids and with a specific crystalline structure (plannar channeling). Energy loss of protons grazingly colliding with aluminum, SnTe alloy, and LiF surfaces is investigated. The calculations agree quite well with previous theoretical results and explain the experimental findings of energy loss for aluminum and SnTe alloy, but they fall short to explain the data for LiF surfaces

  11. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Directory of Open Access Journals (Sweden)

    Hugo Lourenço-Martins

    2017-12-01

    Full Text Available Recently, two reports [Krivanek et al. Nature (London 514, 209 (2014NATUAS0028-083610.1038/nature13870, Lagos et al. Nature (London 543, 529 (2017NATUAS0028-083610.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS. While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014SCIEAS0036-807510.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989PMABDJ1364-281210.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997PRBMDO0163-182910.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008PRLTAO0031-900710.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012PRBMDO1098-012110.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015APCHD52330-402210.1021/acsphotonics.5b00421].

  12. Critical assessment of Pt surface energy - An atomistic study

    Science.gov (United States)

    Kim, Jin-Soo; Seol, Donghyuk; Lee, Byeong-Joo

    2018-04-01

    Despite the fact that surface energy is a fundamental quantity in understanding surface structure of nanoparticle, the results of experimental measurements and theoretical calculations for the surface energy of pure Pt show a wide range of scattering. It is necessary to further ensure the surface energy of Pt to find the equilibrium shape and atomic configuration in Pt bimetallic nanoparticles accurately. In this article, we critically assess and optimize the Pt surface energy using a semi-empirical atomistic approach based on the second nearest-neighbor modified embedded-atom method interatomic potential. That is, the interatomic potential of pure Pt was adjusted in a way that the surface segregation tendency in a wide range of Pt binary alloys is reproduced in accordance with experimental information. The final optimized Pt surface energy (mJ/m2) is 2036 for (100) surface, 2106 for (110) surface, and 1502 for (111) surface. The potential can be utilized to find the equilibrium shape and atomic configuration of Pt bimetallic nanoparticles more accurately.

  13. Improving Energy Efficiency In Thermal Oil Recovery Surface Facilities

    Energy Technology Data Exchange (ETDEWEB)

    Murthy Nadella, Narayana

    2010-09-15

    Thermal oil recovery methods such as Cyclic Steam Stimulation (CSS), Steam Assisted Gravity Drainage (SAGD) and In-situ Combustion are being used for recovering heavy oil and bitumen. These processes expend energy to recover oil. The process design of the surface facilities requires optimization to improve the efficiency of oil recovery by minimizing the energy consumption per barrel of oil produced. Optimization involves minimizing external energy use by heat integration. This paper discusses the unit processes and design methodology considering thermodynamic energy requirements and heat integration methods to improve energy efficiency in the surface facilities. A design case study is presented.

  14. Valence bond model potential energy surface for H4

    International Nuclear Information System (INIS)

    Silver, D.M.; Brown, N.J.

    1980-01-01

    Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

  15. Surface sterilization by low energy electron beams

    International Nuclear Information System (INIS)

    Sekiguchi, Masayuki; Tabei, Masae

    1989-01-01

    The germicidal effectiveness of low energy electron beams (175 KV) against bacterial cells was investigated. The dry spores of Bacillus pumilus ATCC 27142 and Bacillus globigii ATCC 9372 inoculated on carrier materials and irradiated by gamma rays showed the exponential type of survival curves whereas they showed sigmoidal ones when exposed to low energy electron beams. When similarly irradiated, the wet spores inoculated on membrane filter showed the same survival curves as the dry spores inoculated on carrier materials. The wet vegetative cells of Escherichia coli ATCC 25922 showed exponential curves when exposed to gamma and electron beam irradiation. Low energy electron beams in air showed little differences from nitrogen stream in their germicidal effectiveness against dry spores of B. pumilus. The D values of B. pumilus spores inoculated on metal plates decreased as the amounts of backscattering electrons from the plates increased. There was adequate correlation between the D value (linear region of survival curve), average D value (6D/6) and 1% survival dose and backscattering factor. Depth dose profile and backscatterig dose of low energy electron beams were measured by radiochromic dye film dosimeter (RCD). These figures were not always in accord with the observed germicidal effectiveness against B. pumilus spores because of varying thickness of RCD and spores inoculated on carrier material. The dry spores were very thin and this thinness was useful in evaluating the behavior of low energy electrons. (author)

  16. Predicting accurate absolute binding energies in aqueous solution

    DEFF Research Database (Denmark)

    Jensen, Jan Halborg

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

  17. Prediction of water droplet evaporation on zircaloy surface

    International Nuclear Information System (INIS)

    Lee, Chi Young; In, Wang Kee

    2014-01-01

    In the present experimental study, the prediction of water droplet evaporation on a zircaloy surface was investigated using various initial droplet sizes. To the best of our knowledge, this may be the first valuable effort for understanding the details of water droplet evaporation on a zircaloy surface. The initial contact diameters of the water droplets tested ranged from 1.76 to 3.41 mm. The behavior (i.e., time-dependent droplet volume, contact angle, droplet height, and contact diameter) and mode-transition time of the water droplet evaporation were strongly influenced by the initial droplet size. Using the normalized contact angle (θ*) and contact diameter (d*), the transitions between evaporation modes were successfully expressed by a single curve, and their criteria were proposed. To predict the temporal droplet volume change and evaporation rate, the range of θ* > 0.25 and d* > 0.9, which mostly covered the whole evaporation period and the initial contact diameter remained almost constant during evaporation, was targeted. In this range, the previous contact angle functions for the evaporation model underpredicted the experimental data. A new contact angle function of a zircaloy surface was empirically proposed, which represented the present experimental data within a reasonable degree of accuracy. (author)

  18. Potential energy surfaces for N = Z, 20Ne-112Ba nuclei

    International Nuclear Information System (INIS)

    Mehta, M.S.; Gupta, Raj K.; Jha, T.K.; Patra, S.K.

    2004-01-01

    We have calculated the potential energy surfaces for N = Z, 20 Ne- 112 Ba nuclei in an axially deformed relativistic mean field approach. A quadratic constraint scheme is applied to determine the complete energy surface for a wide range of the quadrupole deformation. The NL3, NL-RAl and TM1 parameter sets are used. The phenomenon of (multiple) shape coexistence is studied and the calculated ground and excited state binding energies, quadrupole deformation parameters and root mean square (rms) charge radii are compared with the available experimental data and other theoretical predictions. (author)

  19. Numerical prediction of energy consumption in buildings with controlled interior temperature

    Energy Technology Data Exchange (ETDEWEB)

    Jarošová, P.; Št’astník, S. [Brno University of Technology, Faculty of Civil Engineering, 602 00 Brno, Veveří 95, Czech Republic, e-mail jarosova.p@fce.vutbr.cz, stastnik.s@fce.vutbr.cz (Czech Republic)

    2015-03-10

    New European directives bring strong requirement to the energy consumption of building objects, supporting the renewable energy sources. Whereas in the case of family and similar houses this can lead up to absurd consequences, for building objects with controlled interior temperature the optimization of energy demand is really needed. The paper demonstrates the system approach to the modelling of thermal insulation and accumulation abilities of such objetcs, incorporating the significant influence of additional physical processes, as surface heat radiation and moisture-driven deterioration of insulation layers. An illustrative example shows the numerical prediction of energy consumption of a freezing plant in one Central European climatic year.

  20. Surface free energy for systems with integrable boundary conditions

    International Nuclear Information System (INIS)

    Goehmann, Frank; Bortz, Michael; Frahm, Holger

    2005-01-01

    The surface free energy is the difference between the free energies for a system with open boundary conditions and the same system with periodic boundary conditions. We use the quantum transfer matrix formalism to express the surface free energy in the thermodynamic limit of systems with integrable boundary conditions as a matrix element of certain projection operators. Specializing to the XXZ spin-1/2 chain we introduce a novel 'finite temperature boundary operator' which characterizes the thermodynamical properties of surfaces related to integrable boundary conditions

  1. Predicting daylight illuminance on inclined surfaces using sky luminance data

    Energy Technology Data Exchange (ETDEWEB)

    Li, D.H.W.; Lau, C.C.S.; Lam, J.C. [City University of Hong Kong, Kowloon (China). Dept. of Building and Construction

    2005-07-01

    Daylight illuminance, particularly on vertical surfaces, plays a major role in determining and evaluating the daylighting performance of a building. In many parts of the world, however, the basic daylight illuminance data for various vertical planes are not always readily available. The usual method to obtain diffuse illuminance on tilted planes would be based on inclined surface models using data from the horizontal measurements. Alternatively, the diffuse illuminance on a sloping plane can be computed by integrating the luminance distribution of the sky 'seen' by the plane. This paper presents an approach to estimate the vertical outdoor illuminance from sky luminance data and solar geometry. Sky luminance data recorded from January 1999 to December 2001 in Hong Kong and generated by two well-known sky luminance models (Kittler and Perez) were used to compute the outdoor illuminance for the four principal vertical planes (N, E, S and W). The performance of this approach was evaluated against data measured in the same period. Statistical analysis indicated that using sky luminance distributions to predict outdoor illuminance can give reasonably good agreement with measured data for all vertical surfaces. The findings provide an accurate alternative to determine the amount of daylight on vertical as well as other inclined surfaces when sky luminance data are available. (author)

  2. Cohesion and coordination effects on transition metal surface energies

    Science.gov (United States)

    Ruvireta, Judit; Vega, Lorena; Viñes, Francesc

    2017-10-01

    Here we explore the accuracy of Stefan equation and broken-bond model semiempirical approaches to obtain surface energies on transition metals. Cohesive factors are accounted for either via the vaporization enthalpies, as proposed in Stefan equation, or via cohesive energies, as employed in the broken-bond model. Coordination effects are considered including the saturation degree, as suggested in Stefan equation, employing Coordination Numbers (CN), or as the ratio of broken bonds, according to the bond-cutting model, considering as well the square root dependency of the bond strength on CN. Further, generalized coordination numbers CN bar are contemplated as well, exploring a total number of 12 semiempirical formulations on the three most densely packed surfaces of 3d, 4d, and 5d Transition Metals (TMs) displaying face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. Estimates are compared to available experimental surface energies obtained extrapolated to zero temperature. Results reveal that Stefan formula cohesive and coordination dependencies are only qualitative suited, but unadvised for quantitative discussion, as surface energies are highly overestimated, favoring in addition the stability of under-coordinated surfaces. Broken-bond cohesion and coordination dependencies are a suited basis for quantitative comparison, where square-root dependencies on CN to account for bond weakening are sensibly worse. An analysis using Wulff shaped averaged surface energies suggests the employment of broken-bond model using CN to gain surface energies for TMs, likely applicable to other metals.

  3. Direct Measurement of the Surface Energy of Graphene.

    Science.gov (United States)

    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.

  4. Modeling a Predictive Energy Equation Specific for Maintenance Hemodialysis.

    Science.gov (United States)

    Byham-Gray, Laura D; Parrott, J Scott; Peters, Emily N; Fogerite, Susan Gould; Hand, Rosa K; Ahrens, Sean; Marcus, Andrea Fleisch; Fiutem, Justin J

    2017-03-01

    Hypermetabolism is theorized in patients diagnosed with chronic kidney disease who are receiving maintenance hemodialysis (MHD). We aimed to distinguish key disease-specific determinants of resting energy expenditure to create a predictive energy equation that more precisely establishes energy needs with the intent of preventing protein-energy wasting. For this 3-year multisite cross-sectional study (N = 116), eligible participants were diagnosed with chronic kidney disease and were receiving MHD for at least 3 months. Predictors for the model included weight, sex, age, C-reactive protein (CRP), glycosylated hemoglobin, and serum creatinine. The outcome variable was measured resting energy expenditure (mREE). Regression modeling was used to generate predictive formulas and Bland-Altman analyses to evaluate accuracy. The majority were male (60.3%), black (81.0%), and non-Hispanic (76.7%), and 23% were ≥65 years old. After screening for multicollinearity, the best predictive model of mREE ( R 2 = 0.67) included weight, age, sex, and CRP. Two alternative models with acceptable predictability ( R 2 = 0.66) were derived with glycosylated hemoglobin or serum creatinine. Based on Bland-Altman analyses, the maintenance hemodialysis equation that included CRP had the best precision, with the highest proportion of participants' predicted energy expenditure classified as accurate (61.2%) and with the lowest number of individuals with underestimation or overestimation. This study confirms disease-specific factors as key determinants of mREE in patients on MHD and provides a preliminary predictive energy equation. Further prospective research is necessary to test the reliability and validity of this equation across diverse populations of patients who are receiving MHD.

  5. Performance of five surface energy balance models for estimating daily evapotranspiration in high biomass sorghum

    Science.gov (United States)

    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

  6. Molar Surface Gibbs Energy of the Aqueous Solution of Ionic Liquid [C4mim][Oac

    Institute of Scientific and Technical Information of China (English)

    TONG Jing; ZHENG Xu; TONG Jian; QU Ye; LIU Lu; LI Hui

    2017-01-01

    The values of density and surface tension for aqueous solution of ionic liquid(IL) 1-butyl-3-methylimidazolium acetate([C4mim][OAc]) with various molalities were measured in the range of 288.15-318.15 K at intervals of 5 K.On the basis of thermodynamics,a semi-empirical model-molar surface Gibbs energy model of the ionic liquid solution that could be used to predict the surface tension or molar volume of solutions was put forward.The predicted values of the surface tension for aqueous [C4im][OAc] and the corresponding experimental ones were highly correlated and extremely similar.In terms of the concept of the molar Gibbs energy,a new E(o)tv(o)s equation was obtained and each parameter of the new equation has a clear physical meaning.

  7. Predictive Maintenance (PdM) Centralization for Significant Energy Savings

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Dale

    2010-09-15

    Cost effective predictive maintenance (PdM) technologies and basic energy calculations can mine energy savings form processes or maintenance activities. Centralizing and packaging this information correctly empowers facility maintenance and reliability professionals to build financial justification and support for strategies and personnel to weather global economic downturns and competition. Attendees will learn how to: Systematically build a 'pilot project' for applying PdM and tracking systems; Break down a typical electrical bill to calculate energy savings; Use return on investment (ROI) calculations to identify the best and highest value options, strategies and tips for substantiating your energy reduction maintenance strategies.

  8. A Surface Temperature Initiated Closure (STIC) for surface energy balance fluxes

    DEFF Research Database (Denmark)

    Mallick, Kaniska; Jarvis, Andrew J.; Boegh, Eva

    2014-01-01

    The use of Penman–Monteith (PM) equation in thermal remote sensing based surface energy balance modeling is not prevalent due to the unavailability of any direct method to integrate thermal data into the PM equation and due to the lack of physical models expressing the surface (or stomatal......) and boundary layer conductances (gS and gB) as a function of surface temperature. Here we demonstrate a new method that physically integrates the radiometric surface temperature (TS) into the PM equation for estimating the terrestrial surface energy balance fluxes (sensible heat, H and latent heat, λ......E). The method combines satellite TS data with standard energy balance closure models in order to derive a hybrid closure that does not require the specification of surface to atmosphere conductance terms. We call this the Surface Temperature Initiated Closure (STIC), which is formed by the simultaneous solution...

  9. Impacts of Climate Change and Land use Changes on Land Surface Radiation and Energy Budgets

    Science.gov (United States)

    Land surface radiation and energy budgets are critical to address a variety of scientific and application issues related to climate trends, weather predictions, hydrologic and biogeophysical modeling, and the monitoring of ecosystem health and agricultural crops. This is an introductory paper to t...

  10. Surface energy and work function of elemental metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1992-01-01

    and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples......We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results...... are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition...

  11. Structure-based prediction of free energy changes of binding of PTP1B inhibitors

    Science.gov (United States)

    Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

    2003-08-01

    The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

  12. Various multistage ensembles for prediction of heating energy consumption

    Directory of Open Access Journals (Sweden)

    Radisa Jovanovic

    2015-04-01

    Full Text Available Feedforward neural network models are created for prediction of daily heating energy consumption of a NTNU university campus Gloshaugen using actual measured data for training and testing. Improvement of prediction accuracy is proposed by using neural network ensemble. Previously trained feed-forward neural networks are first separated into clusters, using k-means algorithm, and then the best network of each cluster is chosen as member of an ensemble. Two conventional averaging methods for obtaining ensemble output are applied; simple and weighted. In order to achieve better prediction results, multistage ensemble is investigated. As second level, adaptive neuro-fuzzy inference system with various clustering and membership functions are used to aggregate the selected ensemble members. Feedforward neural network in second stage is also analyzed. It is shown that using ensemble of neural networks can predict heating energy consumption with better accuracy than the best trained single neural network, while the best results are achieved with multistage ensemble.

  13. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  14. Energy exchange in thermal energy atom-surface scattering: impulsive models

    International Nuclear Information System (INIS)

    Barker, J.A.; Auerbach, D.J.

    1979-01-01

    Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

  15. Influences of biomass heat and biochemical energy storages on the land surface fluxes and radiative temperature

    Science.gov (United States)

    Gu, Lianhong; Meyers, Tilden; Pallardy, Stephen G.; Hanson, Paul J.; Yang, Bai; Heuer, Mark; Hosman, Kevin P.; Liu, Qing; Riggs, Jeffery S.; Sluss, Dan; Wullschleger, Stan D.

    2007-01-01

    The interest of this study was to develop an initial assessment on the potential importance of biomass heat and biochemical energy storages for land-atmosphere interactions, an issue that has been largely neglected so far. We conducted flux tower observations and model simulations at a temperate deciduous forest site in central Missouri in the summer of 2004. The model used was the comprehensive terrestrial ecosystem Fluxes and Pools Integrated Simulator (FAPIS). We first examined FAPIS performance by testing its predictions with and without the representation of biomass energy storages against measurements of surface energy and CO2 fluxes. We then evaluated the magnitudes and temporal patterns of the biomass energy storages calculated by FAPIS. Finally, the effects of biomass energy storages on land-atmosphere exchanges of sensible and latent heat fluxes and variations of land surface radiative temperature were investigated by contrasting FAPIS simulations with and without these storage terms. We found that with the representation of the two biomass energy storage terms, FAPIS predictions agreed with flux tower measurements fairly well; without the representation, however, FAPIS performance deteriorated for all predicted surface energy flux terms although the effect on the predicted CO2 flux was minimal. In addition, we found that the biomass heat storage and biochemical energy storage had clear diurnal patterns with typical ranges from -50 to 50 and -3 to 20 W m-2, respectively; these typical ranges were exceeded substantially when there were sudden changes in atmospheric conditions. Furthermore, FAPIS simulations without the energy storages produced larger sensible and latent heat fluxes during the day but smaller fluxes (more negative values) at night as compared with simulations with the energy storages. Similarly, without-storage simulations had higher surface radiative temperature during the day but lower radiative temperature at night, indicating that the

  16. Surface energy and crystallization phenomena of ammonium dinitramide

    Energy Technology Data Exchange (ETDEWEB)

    Teipel, Ulrich; Heintz, Thomas [Fraunhofer-Institut fuer Chemische Technologie (ICT), PO Box 1240, D-76318 Pfinztal (Germany)

    2005-12-01

    Ammonium dinitramide (ADN) was characterized during recrystallization from the melt. The surface tension of molten ADN at 97 C was measured to be 89 mN/m. The wetting angles between molten ADN and different solid surfaces (polytetrafluoroethylene, glass, steel, and aluminum) were determined. The wettability depends on the surface tension of molten ADN, the free surface energy of the solid surfaces and the interfacial tension between the solid and liquid. Observations of the recrystallization behavior of molten ADN showed that nucleation does not occur, even at super cooling rates of 70 K. Crystallization can be initiated by the application of seed crystals. (Abstract Copyright [2005], Wiley Periodicals, Inc.)

  17. Wettability and surface free energy of polarised ceramic biomaterials

    International Nuclear Information System (INIS)

    Nakamura, Miho; Hori, Naoko; Namba, Saki; Yamashita, Kimihiro; Toyama, Takeshi; Nishimiya, Nobuyuki

    2015-01-01

    The surface modification of ceramic biomaterials used for medical devices is expected to improve osteoconductivity through control of the interfaces between the materials and living tissues. Polarisation treatment induced surface charges on hydroxyapatite, β-tricalcium phosphate, carbonate-substituted hydroxyapatite and yttria-stabilized zirconia regardless of the differences in the carrier ions participating in the polarisation. Characterization of the surfaces revealed that the wettability of the polarised ceramic biomaterials was improved through the increase in the surface free energies compared with conventional ceramic surfaces. (note)

  18. Crystal Nucleation Using Surface-Energy-Modified Glass Substrates.

    Science.gov (United States)

    Nordquist, Kyle A; Schaab, Kevin M; Sha, Jierui; Bond, Andrew H

    2017-08-02

    Systematic surface energy modifications to glass substrates can induce nucleation and improve crystallization outcomes for small molecule active pharmaceutical ingredients (APIs) and proteins. A comparatively broad probe for function is presented in which various APIs, proteins, organic solvents, aqueous media, surface energy motifs, crystallization methods, form factors, and flat and convex surface energy modifications were examined. Replicate studies ( n ≥ 6) have demonstrated an average reduction in crystallization onset times of 52(4)% (alternatively 52 ± 4%) for acetylsalicylic acid from 91% isopropyl alcohol using two very different techniques: bulk cooling to 0 °C using flat surface energy modifications or microdomain cooling to 4 °C from the interior of a glass capillary having convex surface energy modifications that were immersed in the solution. For thaumatin and bovine pancreatic trypsin, a 32(2)% reduction in crystallization onset times was demonstrated in vapor diffusion experiments ( n ≥ 15). Nucleation site arrays have been engineered onto form factors frequently used in crystallization screening, including microscope slides, vials, and 96- and 384-well high-throughput screening plates. Nucleation using surface energy modifications on the vessels that contain the solutes to be crystallized adds a layer of useful variables to crystallization studies without requiring significant changes to workflows or instrumentation.

  19. Surface studies with high-energy ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Stensgaard, Ivan [Aarhus Univ. (Denmark). Inst. of Physics

    1992-07-01

    High-energy ion scattering is an extremely useful technique for surface studies. Three methods for surface composition analysis (Rutherford backscattering, nuclear-reaction analysis and elastic recoil detection) are discussed. Directional effects in ion-beam surface interactions (shadowing and blocking) form the basis for surface structure analysis with high-energy ion beams and these phenomena are addressed in some detail. It is shown how surface relaxation and reconstruction, as well as positions of adsorbed atoms, can be determined by comparison with computer simulations. A special technique called transmission channelling is introduced and shown to be particularly well suited for studies of adsorption positions, even of hydrogen. Recent developments in the field are demonstrated by discussing a large number of important (experimental) applications which also include surface dynamics and melting, as well as epitaxy and interface structure. (author).

  20. Ultralow energy ion beam surface modification of low density polyethylene.

    Science.gov (United States)

    Shenton, Martyn J; Bradley, James W; van den Berg, Jaap A; Armour, David G; Stevens, Gary C

    2005-12-01

    Ultralow energy Ar+ and O+ ion beam irradiation of low density polyethylene has been carried out under controlled dose and monoenergetic conditions. XPS of Ar+-treated surfaces exposed to ambient atmosphere show that the bombardment of 50 eV Ar+ ions at a total dose of 10(16) cm(-2) gives rise to very reactive surfaces with oxygen incorporation at about 50% of the species present in the upper surface layer. Using pure O+ beam irradiation, comparatively low O incorporation is achieved without exposure to atmosphere (approximately 13% O in the upper surface). However, if the surface is activated by Ar+ pretreatment, then large oxygen contents can be achieved under subsequent O+ irradiation (up to 48% O). The results show that for very low energy (20 eV) oxygen ions there is a dose threshold of about 5 x 10(15) cm(-2) before surface oxygen incorporation is observed. It appears that, for both Ar+ and O+ ions in this regime, the degree of surface modification is only very weakly dependent on the ion energy. The results suggest that in the nonequilibrium plasma treatment of polymers, where the ion flux is typically 10(18) m(-2) s(-1), low energy ions (<50 eV) may be responsible for surface chemical modification.

  1. Low energy quasi free scattering on nuclear surface

    Energy Technology Data Exchange (ETDEWEB)

    Shiyuan, S.

    1983-05-01

    The result of RGM calculation of low energy /sup 3/He(n, n)/sup 3/ He total elastic cross section does not agree well with experimental data for E/sub n/<1 MeV. This discrepancy can be improved by assuming lwo energy quasi-free scattering of particles beyond the nuclear surface.

  2. Soil heat flux and day time surface energy balance closure

    Indian Academy of Sciences (India)

    Soil heat flux; surface energy balance; Bowen's ratio; sensible and latent ... The energy storage term for the soil layer 0–0.05 m is calculated and the ground heat ... When a new method that accounts for both soil thermal conduction and soil ...

  3. Stochastic Model Predictive Control with Applications in Smart Energy Systems

    DEFF Research Database (Denmark)

    Sokoler, Leo Emil; Edlund, Kristian; Mølbak, Tommy

    2012-01-01

    to cover more than 50% of the total consumption by 2050. Energy systems based on significant amounts of renewable energy sources are subject to uncertainties. To accommodate the need for model predictive control (MPC) of such systems, the effect of the stochastic effects on the constraints must...... study, we consider a system consisting of fuel-fired thermal power plants, wind farms and electric vehicles....

  4. Pileup Subtraction and Jet Energy Prediction Using Machine Learning

    OpenAIRE

    Kong, Vein S; Li, Jiakun; Zhang, Yujia

    2015-01-01

    In the Large Hardron Collider (LHC), multiple proton-proton collisions cause pileup in reconstructing energy information for a single primary collision (jet). This project aims to select the most important features and create a model to accurately estimate jet energy. Different machine learning methods were explored, including linear regression, support vector regression and decision tree. The best result is obtained by linear regression with predictive features and the performance is improve...

  5. Atom-surface interaction: Zero-point energy formalism

    International Nuclear Information System (INIS)

    Paranjape, V.V.

    1985-01-01

    The interaction energy between an atom and a surface formed by a polar medium is derived with use of a new approach based on the zero-point energy formalism. It is shown that the energy depends on the separation Z between the atom and the surface. With increasing Z, the energy decreases according to 1/Z 3 , while with decreasing Z the energy saturates to a finite value. It is also shown that the energy is affected by the velocity of the atom, but this correction is small. Our result for large Z is consistent with the work of Manson and Ritchie [Phys. Rev. B 29, 1084 (1984)], who follow a more traditional approach to the problem

  6. Prediction Based Energy Balancing Forwarding in Cellular Networks

    Directory of Open Access Journals (Sweden)

    Yang Jian-Jun

    2017-01-01

    Full Text Available In the recent cellular network technologies, relay stations extend cell coverage and enhance signal strength for mobile users. However, busy traffic makes the relay stations in hot area run out of energy quickly. Energy is a very important factor in the forwarding of cellular network since mobile users(cell phones in hot cells often suffer from low throughput due to energy lack problems. In many situations, the energy lack problems take place because the energy loading is not balanced. In this paper, we present a prediction based forwarding algorithm to let a mobile node dynamically select the next relay station with highest potential energy capacity to resume communication. Key to this strategy is that a relay station only maintains three past status, and then it is able to predict the potential energy capacity. Then, the node selects the next hop with potential maximal energy. Moreover, a location based algorithm is developed to let the mobile node figure out the target region in order to avoid flooding. Simulations demonstrate that our approach significantly increase the aggregate throughput and decrease the delay in cellular network environment.

  7. Molecular adsorption of alkanes on platinum surfaces: A predictive theoretical model

    International Nuclear Information System (INIS)

    Stinnett, J.A.; Madix, R.J.

    1996-01-01

    The adsorption probabilities of methane and propane on Pt(111), and propane on Pt(110)-(1x2) have been successfully predicted for a wide range of incident energies and angles with classical stochastic trajectory simulations, using a pairwise additive Morse methyl endash platinum potential previously developed from the measured trapping probabilities of ethane on Pt(111). These predictions, along with those for ethane adsorption on Pt(110)endash(1x2), comprise a unified model for the molecular adsorption of alkanes on platinum surfaces. The simulations show the initial trapping probabilities of methane and propane on Pt(111) are determined to within approximately 10% by the fate of the first bounce. They also indicate that at normal incidence on Pt(111) energy conversions from perpendicular translational motion to both cartwheeling rotation and lattice phonons play increasingly important roles in increasing the trapping probability as the alkane increases in size and molecular weight. For methane itself excitation of parallel translational momentum after the first bounce serves as the most effective energy storage mechanism which facilitates trapping, whereas for propane cartwheel rotational motion plays the dominant role. Excessive excitation of these modes of motion, however, can cause scattering on subsequent bounces by reconversion of the energy into perpendicular translational energy. Collisions of methane with the hollow and bridge sites on the Pt(111) surface appear less effective in trapping than do atop sites. The simulations also suggest excitation of the C endash C endash C bending mode of propane has little effect on the trapping of propane on platinum surfaces for beam energies below 55 kJ/mol. copyright 1996 American Institute of Physics

  8. Energy loss in grazing proton-surface collisions

    Energy Technology Data Exchange (ETDEWEB)

    Juaristi, J I [Dept. Fisica de Materiales, Facultad de Quimicas, UPV/EHU, San Sebastian (Spain); Garcia de Abajo, F J [Dept. Ciencias de la Computacion e Inteligencia Artificial, Facultad de Informatica, UPV/EHU, San Sebastian (Spain)

    1994-05-01

    The energy loss of fast protons, with energy E > 100 keV, specularly reflected on a solid surface with glancing angle of incidence of the order of a mrad is analysed on theoretical grounds. Two different contributions can be distinguished: (i) energy losses originating from the interaction with the valence band, accounted for through an induced force, and (ii) the excitation of electron bound states of the target atoms. The results are compared with available experimental data. (orig.)

  9. Energy loss in grazing proton-surface collisions

    International Nuclear Information System (INIS)

    Juaristi, J.I.; Garcia de Abajo, F.J.

    1994-01-01

    The energy loss of fast protons, with energy E > 100 keV, specularly reflected on a solid surface with glancing angle of incidence of the order of a mrad is analysed on theoretical grounds. Two different contributions can be distinguished: i) energy losses originating from the interaction with the valence band, accounted for through an induced force, and ii) the excitation of electron bound states of the target atoms. The results are compared with available experimental data. (orig.)

  10. Predictability of surface currents and fronts off the Mississippi Delta

    International Nuclear Information System (INIS)

    Walker, N.D.; Rouse, L.J.; Wiseman, W.J.

    2001-01-01

    The dynamic coastal region of the lower Mississippi River was examined under varying conditions of wind, river discharge and circulation patterns of the Gulf of Mexico. Nearly 7,000 deep-sea merchant vessels enter the port complex each year and the area boasts the highest concentration of offshore drilling rigs, rendering the Mississippi delta and adjacent coastal areas vulnerable to risk from oil spills. Satellite imagery has been useful in tracking movements of the Mississippi river plume as recognizable turbidity and temperature fronts are formed where river waters encounter ambient shelf waters. Oil spill modelers often base their predictions of oil movement on the surface wind field and surface currents, but past studies have indicated that this can be overly simplistic in regions affected by river flow because river fronts have significant control over the movement of oil in opposition to prevailing winds. Frontal zones, such as those found where river waters meet oceanic waters, are characterized by strong convergence of surface flow. These frontal zones can provide large and efficient traps or natural booms for spilled oil. In an effort to facilitate cleanup operations, this study made use of the National Ocean and Atmospheric Administration (NOAA) AVHRR satellite imagery of temperature and reflectance to study front locations and their variability in space and time. The main objectives were to quantify surface temperature structure and locations of fronts throughout the year using satellite image data, to map the structure of the Mississippi sediment plume and to assess the forcing factors responsible for its variability over space and time. The final objective was to use in-situ measurements of surface currents together with satellite image data to better understand surface flow in this region of strong and variable currents. It was concluded that the main factors controlling circulation in the Mississippi River outflow region are river discharge and

  11. Potential energy surfaces for nucleon exchanging in dinuclear systems

    International Nuclear Information System (INIS)

    Li Jianfeng; Xu Hushan; Li Wenfei; Zuo Wei; Li Junqing; Wang Nan; Zhao Enguang

    2003-01-01

    The experimental measurements have provided the evidence that the suppression of fusion cross-section caused by quasi-fission is very important for the synthesis of super-heavy nuclei by heavy ion collisions. The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission. The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions

  12. Adsorption energy of iron-phthalocyanine on crystal surfaces

    International Nuclear Information System (INIS)

    Struzzi, C.; Scardamaglia, M.; Angelucci, M; Massimi, L.; Mariani, C.; Betti, G.

    2013-01-01

    The adsorption energy of iron-phthalocyanine (FePc) deposited on different crystal surfaces is studied by thermal desorption spectroscopy. A thin film of molecules has been absorbed on highly oriented pyrolytic graphite (HOPG), on graphene epitaxially grown on Ir(111), and on Au(110). Activation energies for the desorption of a molecular thin film and for the FePc single layer are determined at the three surfaces. The desorption temperature measured for the thin films is only slightly dependent on the substrate, since it is mostly dominated by molecule-molecule interactions. A definitely different desorption temperature is found at the single-layer coverage: we find an increasing desorption temperature going from HOPG, to graphene/Ir, to the Au(110) surface. The different adsorption energies of the first FePc layer in contact with the substrate surface are discussed taking into account the interaction and the growth morphology.

  13. A simulation of laser energy absorption by nanowired surface

    Energy Technology Data Exchange (ETDEWEB)

    Vasconcelos, Miguel F.S.; Ramos, Alexandre F., E-mail: miguel.vasconcelos@usp.br, E-mail: alex.ramos@usp.br [Universidade de São Paulo (USP), SP (Brazil). Escola de Artes, Ciências e Humanidades

    2017-07-01

    Despite recent advances on research about laser inertial fusion energy, to increase the portion of energy absorbed by the target's surface from lasers remains as an important challenge. The plasma formed during the initial instants of laser arrival shields the target and prevents the absorption of laser energy by the deeper layers of the material. One strategy to circumvent that effect is the construction of targets whose surfaces are populated with nanowires. The nanowired surfaces have increased absorption of laser energy and constitutes a promising pathway for enhancing laser-matter coupling. In our work we present the results of simulations aiming to investigate how target's geometrical properties might contribute for maximizing laser energy absorption by material. Simulations have been carried out using the software FLASH, a multi-physics platform developed by researchers from the University of Chicago, written in FORTRAN 90 and Python. Different tools for generating target's geometry and analysis of results were developed using Python. Our results show that a nanowired surfaces has an increased energy absorption when compared with non wired surface. The software for visualization developed in this work also allowed an analysis of the spatial dynamics of the target's temperature, electron density, ionization levels and temperature of the radiation emitted by it. (author)

  14. A simulation of laser energy absorption by nanowired surface

    International Nuclear Information System (INIS)

    Vasconcelos, Miguel F.S.; Ramos, Alexandre F.

    2017-01-01

    Despite recent advances on research about laser inertial fusion energy, to increase the portion of energy absorbed by the target's surface from lasers remains as an important challenge. The plasma formed during the initial instants of laser arrival shields the target and prevents the absorption of laser energy by the deeper layers of the material. One strategy to circumvent that effect is the construction of targets whose surfaces are populated with nanowires. The nanowired surfaces have increased absorption of laser energy and constitutes a promising pathway for enhancing laser-matter coupling. In our work we present the results of simulations aiming to investigate how target's geometrical properties might contribute for maximizing laser energy absorption by material. Simulations have been carried out using the software FLASH, a multi-physics platform developed by researchers from the University of Chicago, written in FORTRAN 90 and Python. Different tools for generating target's geometry and analysis of results were developed using Python. Our results show that a nanowired surfaces has an increased energy absorption when compared with non wired surface. The software for visualization developed in this work also allowed an analysis of the spatial dynamics of the target's temperature, electron density, ionization levels and temperature of the radiation emitted by it. (author)

  15. A thermal spike analysis of low energy ion activated surface processes

    International Nuclear Information System (INIS)

    Gilmore, G.M.; Haeri, A.; Sprague, J.A.

    1989-01-01

    This paper reports a thermal spike analysis utilized to predict the time evolution of energy propagation through a solid resulting from energetic particle impact. An analytical solution was developed that can predict the number of surface excitations such as desorption, diffusion or chemical reaction activated by an energetic particle. The analytical solution is limited to substrates at zero Kelvin and to materials with constant thermal diffusivities. These limitations were removed by developing a computer numerical integration of the propagation of the thermal spike through the solid and the subsequent activation of surface processes

  16. Elastic layer under axisymmetric indentation and surface energy effects

    Science.gov (United States)

    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.

  17. Predicting Energy Consumption for Potential Effective Use in Hybrid Vehicle Powertrain Management Using Driver Prediction

    Science.gov (United States)

    Magnuson, Brian

    A proof-of-concept software-in-the-loop study is performed to assess the accuracy of predicted net and charge-gaining energy consumption for potential effective use in optimizing powertrain management of hybrid vehicles. With promising results of improving fuel efficiency of a thermostatic control strategy for a series, plug-ing, hybrid-electric vehicle by 8.24%, the route and speed prediction machine learning algorithms are redesigned and implemented for real- world testing in a stand-alone C++ code-base to ingest map data, learn and predict driver habits, and store driver data for fast startup and shutdown of the controller or computer used to execute the compiled algorithm. Speed prediction is performed using a multi-layer, multi-input, multi- output neural network using feed-forward prediction and gradient descent through back- propagation training. Route prediction utilizes a Hidden Markov Model with a recurrent forward algorithm for prediction and multi-dimensional hash maps to store state and state distribution constraining associations between atomic road segments and end destinations. Predicted energy is calculated using the predicted time-series speed and elevation profile over the predicted route and the road-load equation. Testing of the code-base is performed over a known road network spanning 24x35 blocks on the south hill of Spokane, Washington. A large set of training routes are traversed once to add randomness to the route prediction algorithm, and a subset of the training routes, testing routes, are traversed to assess the accuracy of the net and charge-gaining predicted energy consumption. Each test route is traveled a random number of times with varying speed conditions from traffic and pedestrians to add randomness to speed prediction. Prediction data is stored and analyzed in a post process Matlab script. The aggregated results and analysis of all traversals of all test routes reflect the performance of the Driver Prediction algorithm. The

  18. Prediction of wind energy distribution in complex terrain using CFD

    DEFF Research Database (Denmark)

    Xu, Chang; Li, Chenqi; Yang, Jianchuan

    2013-01-01

    Based on linear models, WAsP software predicts wind energy distribution, with a good accuracy for flat terrain, but with a large error under complicated topography. In this paper, numerical simulations are carried out using the FLUENT software on a mesh generated by the GAMBIT and ARGIS software ...

  19. Statistics and predictions of population, energy and environment problems

    International Nuclear Information System (INIS)

    Sobajima, Makoto

    1999-03-01

    In the situation that world's population, especially in developing countries, is rapidly growing, humankind is facing to global problems that they cannot steadily live unless they find individual places to live, obtain foods, and peacefully get energy necessary for living for centuries. For this purpose, humankind has to think what behavior they should take in the finite environment, talk, agree and execute. Though energy has been long respected as a symbol for improving living, demanded and used, they have come to limit the use making the global environment more serious. If there is sufficient energy not loading cost to the environment. If nuclear energy regarded as such one sustain the resource for long and has market competitiveness. What situation of realization of compensating new energy is now in the case the use of nuclear energy is restricted by the society fearing radioactivity. If there are promising ones for the future. One concerning with the study of energy cannot go without knowing these. The statistical materials compiled here are thought to be useful for that purpose, and are collected mainly from ones viewing future prediction based on past practices. Studies on the prediction is so important to have future measures that these data bases are expected to be improved for better accuracy. (author)

  20. Predicting energy performance of a net-zero energy building: A statistical approach

    International Nuclear Information System (INIS)

    Kneifel, Joshua; Webb, David

    2016-01-01

    Highlights: • A regression model is applied to actual energy data from a net-zero energy building. • The model is validated through a rigorous statistical analysis. • Comparisons are made between model predictions and those of a physics-based model. • The model is a viable baseline for evaluating future models from the energy data. - Abstract: Performance-based building requirements have become more prevalent because it gives freedom in building design while still maintaining or exceeding the energy performance required by prescriptive-based requirements. In order to determine if building designs reach target energy efficiency improvements, it is necessary to estimate the energy performance of a building using predictive models and different weather conditions. Physics-based whole building energy simulation modeling is the most common approach. However, these physics-based models include underlying assumptions and require significant amounts of information in order to specify the input parameter values. An alternative approach to test the performance of a building is to develop a statistically derived predictive regression model using post-occupancy data that can accurately predict energy consumption and production based on a few common weather-based factors, thus requiring less information than simulation models. A regression model based on measured data should be able to predict energy performance of a building for a given day as long as the weather conditions are similar to those during the data collection time frame. This article uses data from the National Institute of Standards and Technology (NIST) Net-Zero Energy Residential Test Facility (NZERTF) to develop and validate a regression model to predict the energy performance of the NZERTF using two weather variables aggregated to the daily level, applies the model to estimate the energy performance of hypothetical NZERTFs located in different cities in the Mixed-Humid Climate Zone, and compares these

  1. Developments in outburst prediction by microseismic monitoring from the surface

    Energy Technology Data Exchange (ETDEWEB)

    Davies, A W; Styles, P; Jones, V K

    1987-01-01

    Violent outbursts of coal and firedamp affect production operations in most of the coal producing countries of the world, often leading to heavy loss of life. Significant changes in the pattern of Welsh outbursts from 1978 onwards are described with a far larger proportion occurring on longwall faces than was previously the case and with a much higher incidence of spontaneous outbursts, which carry a greater risk than those which are deliberately induced. The elaborate defences in use appeared inadequate to deal with the changing circumstances as methane based alarms only operated after the outburst phenomenon had initiated. An earlier warning of an incipient outburst was required and evidence suggested that seismic monitoring might provide this early warning. A surface located seismometer was installed giving radio transmitted signals to a tape recorder in the colliery control room. This provided promising historical records and led to five surface seismometer stations being commissioned feeding signals, suitably treated, to a micro-processor located in the mine control room. The programming of the micro-processor was arranged to give a real time alarm at pre-set levels of seismic activity in defined areas of the mine. Experience with the new predictive tool is described, as well as the use made of the new facility by management, including changed methods of outburst stress relief.

  2. Development of a Mobile Application for Building Energy Prediction Using Performance Prediction Model

    Directory of Open Access Journals (Sweden)

    Yu-Ri Kim

    2016-03-01

    Full Text Available Recently, the Korean government has enforced disclosure of building energy performance, so that such information can help owners and prospective buyers to make suitable investment plans. Such a building energy performance policy of the government makes it mandatory for the building owners to obtain engineering audits and thereby evaluate the energy performance levels of their buildings. However, to calculate energy performance levels (i.e., asset rating methodology, a qualified expert needs to have access to at least the full project documentation and/or conduct an on-site inspection of the buildings. Energy performance certification costs a lot of time and money. Moreover, the database of certified buildings is still actually quite small. A need, therefore, is increasing for a simplified and user-friendly energy performance prediction tool for non-specialists. Also, a database which allows building owners and users to compare best practices is required. In this regard, the current study developed a simplified performance prediction model through experimental design, energy simulations and ANOVA (analysis of variance. Furthermore, using the new prediction model, a related mobile application was also developed.

  3. Surface properties of Ti-6Al-4V alloy part I: Surface roughness and apparent surface free energy.

    Science.gov (United States)

    Yan, Yingdi; Chibowski, Emil; Szcześ, Aleksandra

    2017-01-01

    Titanium (Ti) and its alloys are the most often used implants material in dental treatment and orthopedics. Topography and wettability of its surface play important role in film formation, protein adhesion, following osseointegration and even duration of inserted implant. In this paper, we prepared Ti-6Al-4V alloy samples using different smoothing and polishing materials as well the air plasma treatment, on which contact angles of water, formamide and diiodomethane were measured. Then the apparent surface free energy was calculated using four different approaches (CAH, LWAB, O-W and Neumann's Equation of State). From LWAB approach the components of surface free energy were obtained, which shed more light on the wetting properties of samples surface. The surface roughness of the prepared samples was investigated with the help of optical profilometer and AFM. It was interesting whether the surface roughness affects the apparent surface free energy. It was found that both polar interactions the electron donor parameter of the energy and the work of water adhesion increased with decreasing roughness of the surfaces. Moreover, short time plasma treatment (1min) caused decrease in the surface hydrophilic character, while longer time (10min) treatment caused significant increase in the polar interactions and the work of water adhesion. Although Ti-6Al-4V alloy has been investigated many times, to our knowledge, so far no paper has been published in which surface roughness and changes in the surface free energy of the alloy were compared in the quantitative way in such large extent. This novel approach deliver better knowledge about the surface properties of differently smoothed and polished samples which may be helpful to facilitate cell adhesion, proliferation and mineralization. Therefore the results obtained present also potentially practical meaning. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Surface properties of Ti-6Al-4V alloy part I: Surface roughness and apparent surface free energy

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yingdi; Chibowski, Emil; Szcześ, Aleksandra, E-mail: aszczes@poczta.umcs.lublin.pl

    2017-01-01

    Titanium (Ti) and its alloys are the most often used implants material in dental treatment and orthopedics. Topography and wettability of its surface play important role in film formation, protein adhesion, following osseointegration and even duration of inserted implant. In this paper, we prepared Ti-6Al-4V alloy samples using different smoothing and polishing materials as well the air plasma treatment, on which contact angles of water, formamide and diiodomethane were measured. Then the apparent surface free energy was calculated using four different approaches (CAH, LWAB, O-W and Neumann's Equation of State). From LWAB approach the components of surface free energy were obtained, which shed more light on the wetting properties of samples surface. The surface roughness of the prepared samples was investigated with the help of optical profilometer and AFM. It was interesting whether the surface roughness affects the apparent surface free energy. It was found that both polar interactions the electron donor parameter of the energy and the work of water adhesion increased with decreasing roughness of the surfaces. Moreover, short time plasma treatment (1 min) caused decrease in the surface hydrophilic character, while longer time (10 min) treatment caused significant increase in the polar interactions and the work of water adhesion. Although Ti-6Al-4V alloy has been investigated many times, to our knowledge, so far no paper has been published in which surface roughness and changes in the surface free energy of the alloy were compared in the quantitative way in such large extent. This novel approach deliver better knowledge about the surface properties of differently smoothed and polished samples which may be helpful to facilitate cell adhesion, proliferation and mineralization. Therefore the results obtained present also potentially practical meaning. - Highlights: • Surface of five Ti-6Al-4V alloy samples were smoothed and polished successively. • The

  5. Influence of the target surface contamination on UHV screening energies

    Energy Technology Data Exchange (ETDEWEB)

    Targosz-Sleczka, N; Czerski, K; Kilic, A I [Institute of Physics, University of Szczecin, Szczecin (Poland); Huke, A; Martin, L; Heide, P [Institut fuer Atomare Physik und Optik, Technische Universitaet Berlin, Berlin (Germany); Blauth, D; Winter, H, E-mail: natalia.targosz@wmf.univ.szczecin.p [Institut fuer Physik, Humboldt-Universitaet zu Berlin, Berlin (Germany)

    2010-01-01

    The d + d fusion reactions have been investigated in the Zirconium environment under ultra high vacuum (UHV) conditions for projectile energies below 30 keV. The experimentally determined screening energy value of 497 {+-} 7 eV is larger than the previous results by a factor of almost two. Despite the UHV conditions a small deviation between experimental data and the theoretical curve arising from the target surface contamination could be still observed at the lowest projectile energies. Calculations made under the assumption of formation of a Zirconium oxide contamination, show that every atomic monolayer reduces the estimated screening energy significantly.

  6. Influence of the target surface contamination on UHV screening energies

    International Nuclear Information System (INIS)

    Targosz-Sleczka, N; Czerski, K; Kilic, A I; Huke, A; Martin, L; Heide, P; Blauth, D; Winter, H

    2010-01-01

    The d + d fusion reactions have been investigated in the Zirconium environment under ultra high vacuum (UHV) conditions for projectile energies below 30 keV. The experimentally determined screening energy value of 497 ± 7 eV is larger than the previous results by a factor of almost two. Despite the UHV conditions a small deviation between experimental data and the theoretical curve arising from the target surface contamination could be still observed at the lowest projectile energies. Calculations made under the assumption of formation of a Zirconium oxide contamination, show that every atomic monolayer reduces the estimated screening energy significantly.

  7. On the mechanics of continua with boundary energies and growing surfaces

    Science.gov (United States)

    Papastavrou, Areti; Steinmann, Paul; Kuhl, Ellen

    2013-06-01

    Many biological systems are coated by thin films for protection, selective absorption, or transmembrane transport. A typical example is the mucous membrane covering the airways, the esophagus, and the intestine. Biological surfaces typically display a distinct mechanical behavior from the bulk; in particular, they may grow at different rates. Growth, morphological instabilities, and buckling of biological surfaces have been studied intensely by approximating the surface as a layer of finite thickness; however, growth has never been attributed to the surface itself. Here, we establish a theory of continua with boundary energies and growing surfaces of zero thickness in which the surface is equipped with its own potential energy and is allowed to grow independently of the bulk. In complete analogy to the kinematic equations, the balance equations, and the constitutive equations of a growing solid body, we derive the governing equations for a growing surface. We illustrate their spatial discretization using the finite element method, and discuss their consistent algorithmic linearization. To demonstrate the conceptual differences between volume and surface growth, we simulate the constrained growth of the inner layer of a cylindrical tube. Our novel approach toward continua with growing surfaces is capable of predicting extreme growth of the inner cylindrical surface, which more than doubles its initial area. The underlying algorithmic framework is robust and stable; it allows to predict morphological changes due to surface growth during the onset of buckling and beyond. The modeling of surface growth has immediate biomedical applications in the diagnosis and treatment of asthma, gastritis, obstructive sleep apnoea, and tumor invasion. Beyond biomedical applications, the scientific understanding of growth-induced morphological instabilities and surface wrinkling has important implications in material sciences, manufacturing, and microfabrication, with applications in

  8. A hybrid Taguchi-artificial neural network approach to predict surface roughness during electric discharge machining of titanium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Sanjeev; Batish, Ajay [Thapar University, Patiala (India); Singh, Rupinder [GNDEC, Ludhiana (India); Singh, T. P. [Symbiosis Institute of Technology, Pune (India)

    2014-07-15

    In the present study, electric discharge machining process was used for machining of titanium alloys. Eight process parameters were varied during the process. Experimental results showed that current and pulse-on-time significantly affected the performance characteristics. Artificial neural network coupled with Taguchi approach was applied for optimization and prediction of surface roughness. The experimental results and the predicted results showed good agreement. SEM was used to investigate the surface integrity. Analysis for migration of different chemical elements and formation of compounds on the surface was performed using EDS and XRD pattern. The results showed that high discharge energy caused surface defects such as cracks, craters, thick recast layer, micro pores, pin holes, residual stresses and debris. Also, migration of chemical elements both from electrode and dielectric media were observed during EDS analysis. Presence of carbon was seen on the machined surface. XRD results showed formation of titanium carbide compound which precipitated on the machined surface.

  9. Surface relaxation and surface energy of face –centered Cubic ...

    African Journals Online (AJOL)

    DR. MIKE HORSFALL

    Surface relaxation and surface energy of face –centered Cubic metals. 1AGHEMENLO H E; *2IYAYI, S E; 3AVWIRI ,G O. 1, 3 Department of Physics, Ambrose Alli University, Ekpoma, Nigeria. 2 Department of Physics, University of Benin, Benin City, Nigeria. 3 Department of Physics, University of Port Harcourt, PH, Nigeria.

  10. Surface energies of metals in both liquid and solid states

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2011-01-01

    Although during the last years one has seen a number of systematic studies of the surface energies of metals, the aim and the scientific meaning of this research is to establish a simple and a straightforward theoretical model to calculate accurately the mechanical and the thermodynamic properties of metal surfaces due to their important application in materials processes and in the understanding of a wide range of surface phenomena. Through extensive theoretical calculations of the surface tension of most of the liquid metals, we found that the fraction of broken bonds in liquid metals (f) is constant which is equal to 0.287. Using our estimated f value, the surface tension (γ m ), surface energy (γ SV ), surface excess entropy (-dγ/dT), surface excess enthalpy (H s ), coefficient of thermal expansion (α m and α b ), sound velocity (c m ) and its temperature coefficient (-dc/dT) have been calculated for more than sixty metals. The results of the calculated quantities agree well with available experimental data.

  11. Comparisons Between Model Predictions and Spectral Measurements of Charged and Neutral Particles on the Martian Surface

    Science.gov (United States)

    Kim, Myung-Hee Y.; Cucinotta, Francis A.; Zeitlin, Cary; Hassler, Donald M.; Ehresmann, Bent; Rafkin, Scot C. R.; Wimmer-Schweingruber, Robert F.; Boettcher, Stephan; Boehm, Eckart; Guo, Jingnan; hide

    2014-01-01

    Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Radiation Assessment Detector (RAD) on the Curiosity rover since August 2012. RAD is a particle detector that measures the energy spectrum of charged particles (10 to approx. 200 MeV/u) and high energy neutrons (approx 8 to 200 MeV). The data obtained on the surface of Mars for 300 sols are compared to the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used. For describing the daily column depth of atmosphere, daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station (REMS) are implemented into transport calculations. Particle flux at RAD after traversing varying depths of atmosphere depends on the slant angles, and the model accounts for shielding of the RAD "E" dosimetry detector by the rest of the instrument. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and suggest that future radiation environments on Mars can be predicted accurately. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios

  12. Model Predictive Control of a Wave Energy Converter

    DEFF Research Database (Denmark)

    Andersen, Palle; Pedersen, Tom Søndergård; Nielsen, Kirsten Mølgaard

    2015-01-01

    In this paper reactive control and Model Predictive Control (MPC) for a Wave Energy Converter (WEC) are compared. The analysis is based on a WEC from Wave Star A/S designed as a point absorber. The model predictive controller uses wave models based on the dominating sea states combined with a model...... connecting undisturbed wave sequences to sequences of torque. Losses in the conversion from mechanical to electrical power are taken into account in two ways. Conventional reactive controllers are tuned for each sea state with the assumption that the converter has the same efficiency back and forth. MPC...

  13. Prediction of appliances energy use in smart homes

    International Nuclear Information System (INIS)

    Arghira, Nicoleta; Hawarah, Lamis; Ploix, Stéphane; Jacomino, Mireille

    2012-01-01

    This paper presents methods for prediction of energy consumption of different appliances in homes. The aim is to predict the next day electricity consumption for some services in homes. Historical data for a set of homes in France was used. Two basic predictors are tested and a stochastic based predictor is proposed. The performance of the predictors is studied and it shows that the proposed predictor gives better results than other approaches. Two processings are proposed to improve the performance of the predictor, segmentation and aggregation of data. Application results are provided.

  14. The role of surface topography in predicting scattering at grazing incidence from optical surfaces

    International Nuclear Information System (INIS)

    Rehn, V.; Jones, V.O.; Elson, J.M.; Bennett, J.M.

    1980-01-01

    Monochromator design and the design of optical experiments at XUV and X-ray wavelengths are frequently limited by scattering from optical components, yet theoretical treatments are few and untested experimentally. This is partly due to the failure of scattering models used in the visible and near UV when the wavelength becomes comparable to, or smaller than, the topographic features on the surface, and partly it is due to the difficulty in measuring the topography on the required size scale. We briefly review the theoretical problems and prospects for accurately predicting both the magnitude and angular distribution of scattering at grazing incidence from optical surfaces. Experimental methods for determining and representing the surface topography are also reviewed, together with their limitations and ranges of applicability. Finally, the first results of our experiments, conducted recently at the Stanford Synchrotron Radiation Laboratory on the angular distribution of scattering by surfaces of known topography are presented and discussed, along with their potential implications for the theory of scattering, and for XUV and X-ray optical components. (orig.)

  15. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  16. An adaptive interpolation scheme for molecular potential energy surfaces

    Science.gov (United States)

    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.

  17. Exchange energy of inhomogenous electron gas near a metal surface

    International Nuclear Information System (INIS)

    Miglio, L.; Tosi, M.P.; March, N.H.

    1980-12-01

    Using the first-order density matrix of an infinite-barrier model of a metal surface, the exchange energy density can be evaluated exactly as a function of distance z from the barrier. This result is compared with the local approximation -3/4e 2 (3/π)sup(1/3) rhosup(4/3)(z) where rho is the electron density in the model. The local approximation is demonstrated to be quantitatively accurate at all z. The integrated surface exchange energy is given to within 3% by the local theory. (author)

  18. Surface segregation energies in transition-metal alloys

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

    1999-01-01

    We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction...... to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple...

  19. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

    Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

  20. Urban Surface Radiative Energy Budgets Determined Using Aircraft Scanner Data

    Science.gov (United States)

    Luvall, Jeffrey C.; Quattrochi, Dale A.; Rickman, Doug L.; Estes, Maury G.; Arnold, James E. (Technical Monitor)

    2002-01-01

    It is estimated that by the year 2025, 80% of the world's population will live in cities. The extent of these urban areas across the world can be seen in an image of city lights from the Defense Meteorological Satellite Program. In many areas of North America and Europe, it is difficult to separate individual cities because of the dramatic growth and sprawl of urbanized areas. 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. One of the earliest recognized and measured phenomena of urbanization is the urban heat island (UHI) which was reported as early as 1833 for London and 1862 for Paris. The urban heat island 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 difference between the urban and surrounding countryside is highly dependent on the structure of the urban area, amount of solar immolation received during the day, and atmospheric conditions during the night. These night time air temperature differences can be in the range of 2 to 5 C. or greater. Although day time air temperature differences between urban areas and the countryside exists during the day, atmospheric mixing and stability reduce the magnitude. This phenomena is not limited to large urban areas, but also occurs in smaller metropolitan areas. The UHI has significant impacts on the urban air quality, meteorology, energy use, and human health. The UPI can be mitigated through increasing the amount of vegetation and modification of urban surfaces using high albedo materials for roofs and paved surfaces. To understand why the urban heat island phenomenon exists it is useful to define the surface in terms of the surface energy budget. Surface temperature and albedo is a major component of

  1. Self-energies and the interactions of particles with surfaces

    International Nuclear Information System (INIS)

    Manson, J.R.; Ritchie, R.H.; Echenique, P.M.; Gras-Marti, A.

    1987-01-01

    We have in this paper reviewed the method of treating many-body problems by means of an effective interaction self-energy. We have developed an alternatvie approach to the self-energy which is simpler and more straight-forward than standard methods, and we have illustrated its use with two examples of a charge interacting with a metal surface. In each case the self-energy produces the classical image potential together with corrections due to quantum mechanical effects. This method has also been successfully applied to the problem of an atom interacting with a surface. Corrections to the Van der Waals dispersion force are obtained, and via the non-conservative imaginary parts to /summation//sub i/(z) we discuss transition rates and energy exchange. 14 refs., 1 fig

  2. Evaluating conformational free energies: the colony energy and its application to the problem of loop prediction.

    Science.gov (United States)

    Xiang, Zhexin; Soto, Cinque S; Honig, Barry

    2002-05-28

    In this paper, we introduce a method to account for the shape of the potential energy curve in the evaluation of conformational free energies. The method is based on a procedure that generates a set of conformations, each with its own force-field energy, but adds a term to this energy that favors conformations that are close in structure (have a low rmsd) to other conformations. The sum of the force-field energy and rmsd-dependent term is defined here as the "colony energy" of a given conformation, because each conformation that is generated is viewed as representing a colony of points. The use of the colony energy tends to select conformations that are located in broad energy basins. The approach is applied to the ab initio prediction of the conformations of all of the loops in a dataset of 135 nonredundant proteins. By using an rmsd from a native criterion based on the superposition of loop stems, the average rmsd of 5-, 6-, 7-, and 8-residue long loops is 0.85, 0.92, 1.23, and 1.45 A, respectively. For 8-residue loops, 60 of 61 predictions have an rmsd of less than 3.0 A. The use of the colony energy is found to improve significantly the results obtained from the potential function alone. (The loop prediction program, "Loopy," can be downloaded at http://trantor.bioc.columbia.edu.)

  3. Surface Passivation and Junction Formation Using Low Energy Hydrogen Implants

    Science.gov (United States)

    Fonash, S. J.

    1985-01-01

    New applications for high current, low energy hydrogen ion implants on single crystal and polycrystal silicon grain boundaries are discussed. The effects of low energy hydrogen ion beams on crystalline Si surfaces are considered. The effect of these beams on bulk defects in crystalline Si is addressed. Specific applications of H+ implants to crystalline Si processing are discussed. In all of the situations reported on, the hydrogen beams were produced using a high current Kaufman ion source.

  4. Free energy surfaces in the superconducting mixed state

    Science.gov (United States)

    Finnemore, D. K.; Fang, M. M.; Bansal, N. P.; Farrell, D. E.

    1989-01-01

    The free energy surface for Tl2Ba2Ca2Cu3O1O has been measured as a function of temperature and magnetic field to determine the fundamental thermodynamic properties of the mixed state. The change in free energy, G(H)-G(O), is found to be linear in temperature over a wide range indicating that the specific heat is independent of field.

  5. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)

    2017-02-28

    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

  6. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    International Nuclear Information System (INIS)

    Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli

    2017-01-01

    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O"2"− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"3-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent insight into the

  7. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    DEFF Research Database (Denmark)

    Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

    2013-01-01

    Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

  8. A thermodynamic model for predicting surface melting and overheating of different crystal planes in BCC, FCC and HCP pure metallic thin films

    International Nuclear Information System (INIS)

    Jahangir, Vafa; Riahifar, Reza; Sahba Yaghmaee, Maziar

    2016-01-01

    In order to predict as well as study the surface melting phenomena in contradiction to surface overheating, a generalized thermodynamics model including the surface free energy of solid and the melt state along with the interfacial energy of solid–liquid (melt on substrate) has been introduced. In addition, the effect of different crystal structures of surfaces in fcc, bcc and hcp metals was included in surface energies as well as in the atomistic model. These considerations lead us to predict surface melting and overheating as two contradictory melting phenomena. The results of the calculation are demonstrated on the example of Pb and Al thin films in three groups of (100), (110) and (111) surface planes. Our conclusions show good agreement with experimental results and other theoretical investigations. Moreover, a computational algorithm has been developed which enables users to investigate the surface melt or overheating of single component metallic thin film with variable crystal structures and different crystalline planes. This model and developed software can be used for studying all related surface phenomena. - Highlights: • Investigating the surface melting and overheating phenomena • Effect of crystal orientations, surface energies, geometry and different atomic surface layers • Developing a computational algorithm and its related code (free-software SMSO-Ver1) • Thickness and orientation of surface plane dominate the surface melting or overheating. • Total excess surface energy as a function of thickness and temperature explains melting.

  9. A thermodynamic model for predicting surface melting and overheating of different crystal planes in BCC, FCC and HCP pure metallic thin films

    Energy Technology Data Exchange (ETDEWEB)

    Jahangir, Vafa, E-mail: vafa.jahangir@yahoo.com; Riahifar, Reza, E-mail: reza_rfr@yahoo.com; Sahba Yaghmaee, Maziar, E-mail: fkmsahba@uni-miskolc.hu

    2016-03-31

    In order to predict as well as study the surface melting phenomena in contradiction to surface overheating, a generalized thermodynamics model including the surface free energy of solid and the melt state along with the interfacial energy of solid–liquid (melt on substrate) has been introduced. In addition, the effect of different crystal structures of surfaces in fcc, bcc and hcp metals was included in surface energies as well as in the atomistic model. These considerations lead us to predict surface melting and overheating as two contradictory melting phenomena. The results of the calculation are demonstrated on the example of Pb and Al thin films in three groups of (100), (110) and (111) surface planes. Our conclusions show good agreement with experimental results and other theoretical investigations. Moreover, a computational algorithm has been developed which enables users to investigate the surface melt or overheating of single component metallic thin film with variable crystal structures and different crystalline planes. This model and developed software can be used for studying all related surface phenomena. - Highlights: • Investigating the surface melting and overheating phenomena • Effect of crystal orientations, surface energies, geometry and different atomic surface layers • Developing a computational algorithm and its related code (free-software SMSO-Ver1) • Thickness and orientation of surface plane dominate the surface melting or overheating. • Total excess surface energy as a function of thickness and temperature explains melting.

  10. Prediction of energy-related technology for next 30 years

    Energy Technology Data Exchange (ETDEWEB)

    Hashiguchi, Isao; Kondo, Satoru

    1987-12-01

    The report outlines major results of a survey concerning technologies expected to emerge during the next 30 years that was carried out by the Japan's Science and Technology Agency using the DELPHI method. The survey covered 51 technical issues in energy-related areas including fossil energy, nucler energy, natural energy, biomass and energy utilization techniques, and process-related areas including exploration, collection/extraction, transportation/storage, power generation, resources conversion and substitution. For each technical issue, investigation is made on its importance, time of realization, restrictions, procedure and responsible organization for promoting research and development, and government policy. Results show that the importance of nuclear energy will continue to increase and that diversification of energy sources, such as shift to coal, will also become more important. It is indicated that technological breakthroughs, such as the development of new superconducting materials, will accelerate the development of other techniques in related areas and simultaneously increase the importance of such techniques. The survey provides valuable basic data serving for predicting future social changes that may be caused by technical innovation or a shift in view on technology in the economic areas or in the society. (2 figs, 1 tab)

  11. Domestic appliances energy optimization with model predictive control

    International Nuclear Information System (INIS)

    Rodrigues, E.M.G.; Godina, R.; Pouresmaeil, E.; Ferreira, J.R.; Catalão, J.P.S.

    2017-01-01

    Highlights: • An alternative power management control for home appliances that require thermal regulation is presented. • A Model Predictive Control scheme is assessed and its performance studied and compared to the thermostat. • Problem formulation is explored through tuning weights with the aim of reducing energetic consumption and cost. • A modulation scheme of a two-level Model Predictive Control signal as an interface block is presented. • The implementation costs in home appliances with thermal regulation requirements are reduced. - Abstract: A vital element in making a sustainable world is correctly managing the energy in the domestic sector. Thus, this sector evidently stands as a key one for to be addressed in terms of climate change goals. Increasingly, people are aware of electricity savings by turning off the equipment that is not been used, or connect electrical loads just outside the on-peak hours. However, these few efforts are not enough to reduce the global energy consumption, which is increasing. Much of the reduction was due to technological improvements, however with the advancing of the years new types of control arise. Domestic appliances with the purpose of heating and cooling rely on thermostatic regulation technique. The study in this paper is focused on the subject of an alternative power management control for home appliances that require thermal regulation. In this paper a Model Predictive Control scheme is assessed and its performance studied and compared to the thermostat with the aim of minimizing the cooling energy consumption through the minimization of the energy cost while satisfying the adequate temperature range for the human comfort. In addition, the Model Predictive Control problem formulation is explored through tuning weights with the aim of reducing energetic consumption and cost. For this purpose, the typical consumption of a 24 h period of a summer day was simulated a three-level tariff scheme was used. The new

  12. Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface

    Energy Technology Data Exchange (ETDEWEB)

    Ríos Rubiano, C.A. [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, 1428 Buenos Aires (Argentina); Bocan, G.A. [Centro Atómico Bariloche, Comisión Nacional de Energía Ató mica, and Consejo Nacional de Investigaciones Científicas y Técnicas, S.C. de Bariloche, Río Negro (Argentina); Juaristi, J.I. [Departamento de Física de Materiales, Facultad de Químicas, UPV/EHU, 20018 San Sebastián (Spain); Donostia International Physics Center (DIPC) and Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), 20018 San Sebastián (Spain); Gravielle, M.S., E-mail: msilvia@iafe.uba.ar [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, 1428 Buenos Aires (Argentina)

    2014-12-01

    Angle- and energy-loss-resolved distributions of helium atoms grazingly scattered from a Ag(110) surface along low indexed crystallographic directions are investigated considering impact energies in the few keV range. Final projectile distributions are evaluated within a semi-classical formalism that includes dissipative effects due to electron–hole excitations through a friction force. For mono-energetic beams impinging along the [11{sup ¯}0],[11{sup ¯}2] and [001] directions, the model predicts the presence of multiple peak structures in energy-loss spectra. Such structures provide detailed information about the trajectory-dependent energy loss. However, when the experimental dispersion of the incident beam is taken into account, these energy-loss peaks are completely washed out, giving rise to a smooth energy-loss distribution, in fairly good agreement with available experimental data.

  13. Predicting residential energy and water demand using publicly available data

    International Nuclear Information System (INIS)

    Hoşgör, Enes; Fischbeck, Paul S.

    2015-01-01

    Highlights: • We built regression models using publicly available data as independent variables. • These models were used to predict monthly utility usage. • Such models can empower demand-side management program design, implementation and evaluation. • As well as planning for changes in energy and water demand. - Abstract: The overarching objective behind this work is to merge publicly available data with utility consumption histories and extract statistically significant insight on utility usage for a group of houses (n = 7022) in Gainesville, USA. This study investigates the statistical descriptive power of publicly available information for modeling utility usage. We first examine the deviations that arise from monthly utility usage reading dates as reading dates tend to shift and reading periods tend to vary across different months. Then we run regression models for individual months which in turn we compare to a yearly regression model which accounts for months as a dummy variable to understand whether a monthly model or a yearly model has a larger statistical power. It is shown that publicly available data can be used to model residential utility usage in the absence of highly private utility data. The obtained results are helpful for utilities for two reasons: (1) using the models to predict the monthly changes in demand; and (2) predicting utility usage can be translated into energy-use intensity as a first-cut metric for energy efficiency targeting in their service territory to meet their state demand reduction targets

  14. Predicting Output Power for Nearshore Wave Energy Harvesting

    Directory of Open Access Journals (Sweden)

    Henock Mamo Deberneh

    2018-04-01

    Full Text Available Energy harvested from a Wave Energy Converter (WEC varies greatly with the location of its installation. Determining an optimal location that can result in maximum output power is therefore critical. In this paper, we present a novel approach to predicting the output power of a nearshore WEC by characterizing ocean waves using floating buoys. We monitored the movement of the buoys using an Arduino-based data collection module, including a gyro-accelerometer sensor and a wireless transceiver. The collected data were utilized to train and test prediction models. The models were developed using machine learning algorithms: SVM, RF and ANN. The results of the experiments showed that measurements from the data collection module can yield a reliable predictor of output power. Furthermore, we found that the predictors work better when the regressors are combined with a classifier. The accuracy of the proposed prediction model suggests that it could be extremely useful in both locating optimal placement for wave energy harvesting plants and designing the shape of the buoys used by them.

  15. Re-examination of the threshold energy surface in copper

    International Nuclear Information System (INIS)

    King, W.E.; Benedek, R.; Merkle, K.L.; Meshii, M.

    1981-01-01

    Radiation-induced defect production in copper has been studied using in-situ electrical resistivity damage-rate measurements in the HVEM and molecular dynamics simulations. Analysis of the results yields a threshold energy surface characterized by two isolated pockets of low threshold energy centered at and surrounded by regions of much higher threshold energy; the corresponding damage function exhibits a plateau at 0.65 Frenkel pairs. A Frenkel pair resistivity of (2.75/sub -0.2/ + 0 6 ) x 10 - 4 Ω-cm is proposed. A model damage function is constructed and compared to results from ion irradiation damage-rate measurements. 7 figures

  16. Energy utilization in surface mining project : with case study illustration

    International Nuclear Information System (INIS)

    Sinha, D.K.; De, Amitosh

    1992-01-01

    The importance of reducing energy consumption per tonne of output in the mining projects needs an innovative approach and style to change the behaviour and postures of the technical characteristics. The need for suitable energy policy can not be overlooked with the addition of new large size surface mining projects having a lot of technological development. But the immediate prescription to the problem is to pinpoint specific high energy consuming areas prefixed by thorough diagnosis and followed by deep scientific thought into it. To that extent this paper makes a primary attempt to characterise the various problems. (author). 7 tabs

  17. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Limitations of the static Woods–Saxon potential and the applicability of the energy dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface excitations of the fusing nuclei are found to be ...

  18. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Abstract. Limitations of the static Woods–Saxon potential and the applicability of the energy- dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional. Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface exci- tations of the fusing nuclei are found to ...

  19. The evaporative fraction as a measure of surface energy partitioning

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, W.E. [Pacific Northwest Lab., Richland, WA (United States); Cuenca, R.H. [Oregon State Univ., Corvallis, OR (United States)

    1990-12-31

    The evaporative fraction is a ratio that expresses the proportion of turbulent flux energy over land surfaces devoted to evaporation and transpiration (evapotranspiration). It has been used to characterize the energy partition over land surfaces and has potential for inferring daily energy balance information based on mid-day remote sensing measurements. The HAPEX-MOBILHY program`s SAMER system provided surface energy balance data over a range of agricultural crops and soil types. The databases from this large-scale field experiment was analyzed for the purpose of studying the behavior and daylight stability of the evaporative fraction in both ideal and general meteorological conditions. Strong linear relations were found to exist between the mid-day evaporative fraction and the daylight mean evaporative fraction. Statistical tests however rejected the hypothesis that the two quantities were equal. The relations between the evaporative fraction and the surface soil moisture as well as soil moisture in the complete vegetation root zone were also explored.

  20. The evaporative fraction as a measure of surface energy partitioning

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, W.E. (Pacific Northwest Lab., Richland, WA (United States)); Cuenca, R.H. (Oregon State Univ., Corvallis, OR (United States))

    1990-01-01

    The evaporative fraction is a ratio that expresses the proportion of turbulent flux energy over land surfaces devoted to evaporation and transpiration (evapotranspiration). It has been used to characterize the energy partition over land surfaces and has potential for inferring daily energy balance information based on mid-day remote sensing measurements. The HAPEX-MOBILHY program's SAMER system provided surface energy balance data over a range of agricultural crops and soil types. The databases from this large-scale field experiment was analyzed for the purpose of studying the behavior and daylight stability of the evaporative fraction in both ideal and general meteorological conditions. Strong linear relations were found to exist between the mid-day evaporative fraction and the daylight mean evaporative fraction. Statistical tests however rejected the hypothesis that the two quantities were equal. The relations between the evaporative fraction and the surface soil moisture as well as soil moisture in the complete vegetation root zone were also explored.

  1. Universal binding energy relation for cleaved and structurally relaxed surfaces

    International Nuclear Information System (INIS)

    Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

    2014-01-01

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress–displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements. (paper)

  2. Universal binding energy relation for cleaved and structurally relaxed surfaces.

    Science.gov (United States)

    Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

    2014-02-05

    The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

  3. Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

    Science.gov (United States)

    Hošek, Petr; Spiwok, Vojtěch

    2016-01-01

    Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

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

    Science.gov (United States)

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

    2004-02-01

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

  5. The prediction of surface temperature in the new seasonal prediction system based on the MPI-ESM coupled climate model

    Science.gov (United States)

    Baehr, J.; Fröhlich, K.; Botzet, M.; Domeisen, D. I. V.; Kornblueh, L.; Notz, D.; Piontek, R.; Pohlmann, H.; Tietsche, S.; Müller, W. A.

    2015-05-01

    A seasonal forecast system is presented, based on the global coupled climate model MPI-ESM as used for CMIP5 simulations. We describe the initialisation of the system and analyse its predictive skill for surface temperature. The presented system is initialised in the atmospheric, oceanic, and sea ice component of the model from reanalysis/observations with full field nudging in all three components. For the initialisation of the ensemble, bred vectors with a vertically varying norm are implemented in the ocean component to generate initial perturbations. In a set of ensemble hindcast simulations, starting each May and November between 1982 and 2010, we analyse the predictive skill. Bias-corrected ensemble forecasts for each start date reproduce the observed surface temperature anomalies at 2-4 months lead time, particularly in the tropics. Niño3.4 sea surface temperature anomalies show a small root-mean-square error and predictive skill up to 6 months. Away from the tropics, predictive skill is mostly limited to the ocean, and to regions which are strongly influenced by ENSO teleconnections. In summary, the presented seasonal prediction system based on a coupled climate model shows predictive skill for surface temperature at seasonal time scales comparable to other seasonal prediction systems using different underlying models and initialisation strategies. As the same model underlying our seasonal prediction system—with a different initialisation—is presently also used for decadal predictions, this is an important step towards seamless seasonal-to-decadal climate predictions.

  6. Surface energy and radiation balance systems - General description and improvements

    Science.gov (United States)

    Fritschen, Leo J.; Simpson, James R.

    1989-01-01

    Surface evaluation of sensible and latent heat flux densities and the components of the radiation balance were desired for various vegetative surfaces during the ASCOT84 experiment to compare with modeled results and to relate these values to drainage winds. Five battery operated data systems equipped with sensors to determine the above values were operated for 105 station days during the ASCOT84 experiment. The Bowen ratio energy balance technique was used to partition the available energy into the sensible and latent heat flux densities. A description of the sensors and battery operated equipment used to collect and process the data is presented. In addition, improvements and modifications made since the 1984 experiment are given. Details of calculations of soil heat flow at the surface and an alternate method to calculate sensible and latent heat flux densities are provided.

  7. Prediction of residential building energy consumption: A neural network approach

    International Nuclear Information System (INIS)

    Biswas, M.A. Rafe; Robinson, Melvin D.; Fumo, Nelson

    2016-01-01

    Some of the challenges to predict energy utilization has gained recognition in the residential sector due to the significant energy consumption in recent decades. However, the modeling of residential building energy consumption is still underdeveloped for optimal and robust solutions while this research area has become of greater relevance with significant advances in computation and simulation. Such advances include the advent of artificial intelligence research in statistical model development. Artificial neural network has emerged as a key method to address the issue of nonlinearity of building energy data and the robust calculation of large and dynamic data. The development and validation of such models on one of the TxAIRE Research houses has been demonstrated in this paper. The TxAIRE houses have been designed to serve as realistic test facilities for demonstrating new technologies. The input variables used from the house data include number of days, outdoor temperature and solar radiation while the output variables are house and heat pump energy consumption. The models based on Levenberg-Marquardt and OWO-Newton algorithms had promising results of coefficients of determination within 0.87–0.91, which is comparable to prior literature. Further work will be explored to develop a robust model for residential building application. - Highlights: • A TxAIRE research house energy consumption data was collected in model development. • Neural network models developed using Levenberg–Marquardt or OWO-Newton algorithms. • Model results match well with data and statistically consistent with literature.

  8. Urbanization Process and Variation of Energy Budget of Land Surfaces

    Directory of Open Access Journals (Sweden)

    Ciro Gardi

    2007-06-01

    Full Text Available Urban areas are increasing at a rate much higher than human population growth in many part of the world; actually more than 73 towns in the world are larger than 1000 km2. The European Environmental Agency indicates an urban area average growth rate, over the last 20 years, of 20%. The urbanization process, and the consequent soil sealing, determines not only the losses of the ecological functions of the soil, but also a variation of the energy budget of land surfaces, that affect the microclimatic conditions (heat islands. The alteration of the energy budget are determined by the variations of albedo and roughness of surfaces, but especially by the net losses of evapotranspirating areas. In the present research we have assessed the variation of Parma territory energy budget, induced by the change in land use over the last 122 years. The urban area increase between 1881 and 2003 was 535%.

  9. Exploring the free energy surfaces of clusters using reconnaissance metadynamics

    Science.gov (United States)

    Tribello, Gareth A.; Cuny, Jérôme; Eshet, Hagai; Parrinello, Michele

    2011-09-01

    A new approach is proposed for exploring the low-energy structures of small to medium-sized aggregates of atoms and molecules. This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010), 10.1073/pnas.1011511107] in tandem with collective variables that describe the average structure of the coordination sphere around the atoms/molecules. We demonstrate this method on both Lennard-Jones and water clusters and show how it is able to quickly find the global minimum in the potential energy surface, while exploring the finite temperature free energy surface.

  10. Communication: Fitting potential energy surfaces with fundamental invariant neural network

    Energy Technology Data Exchange (ETDEWEB)

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China and University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China. (China)

    2016-08-21

    A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

  11. The Comparison Study of Short-Term Prediction Methods to Enhance the Model Predictive Controller Applied to Microgrid Energy Management

    Directory of Open Access Journals (Sweden)

    César Hernández-Hernández

    2017-06-01

    Full Text Available Electricity load forecasting, optimal power system operation and energy management play key roles that can bring significant operational advantages to microgrids. This paper studies how methods based on time series and neural networks can be used to predict energy demand and production, allowing them to be combined with model predictive control. Comparisons of different prediction methods and different optimum energy distribution scenarios are provided, permitting us to determine when short-term energy prediction models should be used. The proposed prediction models in addition to the model predictive control strategy appear as a promising solution to energy management in microgrids. The controller has the task of performing the management of electricity purchase and sale to the power grid, maximizing the use of renewable energy sources and managing the use of the energy storage system. Simulations were performed with different weather conditions of solar irradiation. The obtained results are encouraging for future practical implementation.

  12. State-of-the-Art Climate Predictions for Energy Climate Services

    Science.gov (United States)

    Torralba-Fernandez, Veronica; Davis, Melanie; Doblas-Reyes, Francisco J.; Gonzalez-Reviriego, Nube

    2015-04-01

    Climate predictions tailored to the energy sector represent the cutting edge in climate sciences to forecast wind power generation. At seasonal time scales, current energy practices use a deterministic approach based on retrospective climatology, but climate predictions have recently been shown to provide additional value. For this reason, probabilistic climate predictions of near surface winds can allow end users to take calculated, precautionary action with a potential cost savings to their operations. As every variable predicted in a coupled model forecast system, the prediction of wind speed is affected by biases. To overcome this, two different techniques for the post-processing of ensemble forecasts are considered: a simple bias correction and a calibration method. The former is based on the assumption that the reference and predicted distributions are well approximated by a normal distribution. The latter is a calibration technique which inflates the model variance, and the inflation of the ensemble is required in order to obtain a reliable outcome. Both methods use the "one-year out" cross-validated mode, and they provide corrected forecasts with improved statistical properties. The impact of these bias corrections on the quality of the ECMWF S4 predictions of near surface wind speed during winter is explored. To offer a comprehensive picture of the post-processing effect on the forecast quality of the system, it is necessary to use several scoring measures: rank histograms, reliability diagrams and skill maps. These tools are essential to assess different aspects of the forecasts, and to observe changes in their properties when the two methods are applied. This study reveals that the different techniques to correct the predictions produce a statistically consistent ensemble. However, the operations performed on the forecasts decrease their skill which correspond to an increase in the uncertainty. Therefore, even though the bias correction is fundamental

  13. Seasonal contrast in the surface energy balance of the Sahel

    Science.gov (United States)

    Miller, R. L.; Slingo, A.; Barnard, J. C.; Kassianov, E.

    2009-07-01

    Over much of the world, heating of the surface by sunlight is balanced predominately by evaporative cooling. However, at the Atmospheric Radiation Measurement (ARM) Mobile Facility (AMF) in Niamey, Niger, evaporation makes a significant contribution to the surface energy balance only at the height of the rainy season, when precipitation has replenished the reservoir of soil moisture. The AMF was placed at Niamey from late 2005 to early 2007 to provide measurements of surface fluxes in coordination with geostationary satellite retrievals of radiative fluxes at the top of the atmosphere, as part of the RADAGAST experiment to calculate atmospheric radiative divergence. We use observations at the mobile facility to investigate how the surface adjusts to radiative forcing throughout the year. The surface response to solar heating varies with changes in atmospheric water vapor associated with the seasonal reversal of the West African monsoon, which modulates the greenhouse effect and the ability of the surface to radiate thermal energy directly to space. During the dry season, sunlight is balanced mainly by longwave radiation and the turbulent flux of sensible heat. The ability of longwave radiation to cool the surface drops after the onset of southwesterly surface winds at Niamey, when moist, oceanic air flows onshore, increasing local column moisture and atmospheric opacity. Following the onset of southwesterly flow, evaporation remains limited by the supply of moisture from precipitation. By the height of the rainy season, however, sufficient precipitation has accumulated that evaporation is controlled by incident sunlight, and radiative forcing of the surface is balanced comparably by the latent, sensible, and longwave fluxes. Evaporation increases with the leaf area index, suggesting that plants are a significant source of atmospheric moisture and may tap moisture stored beneath the surface that accumulated during a previous rainy season. Surface radiative forcing

  14. Nano Sensing and Energy Conversion Using Surface Plasmon Resonance (SPR

    Directory of Open Access Journals (Sweden)

    Iltai (Isaac Kim

    2015-07-01

    Full Text Available Nanophotonic technique has been attracting much attention in applications of nano-bio-chemical sensing and energy conversion of solar energy harvesting and enhanced energy transfer. One approach for nano-bio-chemical sensing is surface plasmon resonance (SPR imaging, which can detect the material properties, such as density, ion concentration, temperature, and effective refractive index in high sensitivity, label-free, and real-time under ambient conditions. Recent study shows that SPR can successfully detect the concentration variation of nanofluids during evaporation-induced self-assembly process. Spoof surface plasmon resonance based on multilayer metallo-dielectric hyperbolic metamaterials demonstrate SPR dispersion control, which can be combined with SPR imaging, to characterize high refractive index materials because of its exotic optical properties. Furthermore, nano-biophotonics could enable innovative energy conversion such as the increase of absorption and emission efficiency and the perfect absorption. Localized SPR using metal nanoparticles show highly enhanced absorption in solar energy harvesting. Three-dimensional hyperbolic metamaterial cavity nanostructure shows enhanced spontaneous emission. Recently ultrathin film perfect absorber is demonstrated with the film thickness is as low as ~1/50th of the operating wavelength using epsilon-near-zero (ENZ phenomena at the wavelength close to SPR. It is expected to provide a breakthrough in sensing and energy conversion applications using the exotic optical properties based on the nanophotonic technique.

  15. Prediction and Migration of Surface-related Resonant Multiples

    KAUST Repository

    Guo, Bowen; Schuster, Gerard T.; Huang, Yunsong

    2015-01-01

    Surface-related resonant multiples can be migrated to achieve better resolution than migrating primary reflections. We now derive the formula for migrating surface-related resonant multiples, and show its super-resolution characteristics. Moreover

  16. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

    Science.gov (United States)

    Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien

    2018-01-01

    The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.

  17. Surface energy of amorphous carbon films containing iron

    International Nuclear Information System (INIS)

    Chen, J. S.; Lau, S. P.; Tay, B. K.; Chen, G. Y.; Sun, Z.; Tan, Y. Y.; Tan, G.; Chai, J. W.

    2001-01-01

    Iron containing diamond-like amorphous carbon (a-C:Fe) films were deposited by filtered cathodic vacuum arc technique. The influences of Fe content and substrate bias on the surface energy of the films were investigated. The surface energy of a-C:Fe films was determined by the contact angle measurement. Atomic force microscopy, Raman spectroscopy, and x-ray induced photoelectron spectroscopy were employed to analyze the origin of the variation of surface energy with various Fe content and substrate bias. It is found that the contact angle for water increases significantly after incorporating Fe into the films and the films become hydrophobic. The roughness of these films has no effect on the contact angle. The surface energy is reduced from 42.8 to 25 dyne/cm after incorporating Fe into the a-C film (10% Fe in the target), which is due to the reduction of both dispersive and polar component. The reduction in dispersive component is ascribed to the decrease of atomic density of the a-C:Fe films due to the increase in sp 2 bonded carbon. When sp 2 content increases to some extent, the atomic density remains constant and hence dispersive component does not change. The absorption of oxygen on the surface plays an important role in the reduction of the polar component for the a-C:Fe films. It is proposed that such network as (C n - O - Fe) - O - (Fe - O - C n ) may be formed and responsible for the reduction of polar component. [copyright] 2001 American Institute of Physics

  18. Low energy pion detection by a silicon surface barrier telescope

    International Nuclear Information System (INIS)

    Sealock, R.M.; Caplan, H.S.; Leung, M.K.

    1978-01-01

    Four telescopes of three (2-ΔE, 1-E) silicon surface barrier detectors each, mounted in the focal plane of a magnetic spectrometer, have been used to detect positive pions in the energy range from 4.7-17.9 MeV and negative pions from 14.1-17.9 MeV. Positive pions from 4.7-12.7 MeV were stopped in the third detector while positive and negative pions from 14.1-17.9 MeV were detected in transmission. For energies greater than 7.4 MeV aluminum moderators were placed in front of the first detector to degrade the pion energy. Energy spectra show well resolved pion peaks with extremely low background. Double differential cross sections for the 12 C(e,π + ) 12 B,e' reaction have been measured. (Auth.)

  19. Harvesting electrostatic energy using super-hydrophobic surfaces

    Science.gov (United States)

    Pociecha, Dominik; Zylka, Pawel

    2016-11-01

    Almost all environments are now being extensively populated by miniaturized, nano-powered electronic sensor devices communicated together through wireless sensor networks building Internet of Things (IoT). Various energy harvesting techniques are being more and more frequently proposed for battery-less powering of such remote, unattended, implantable or wearable sensors or other low-power electronic gadgets. Energy harvesting relays on extracting energy from the ambient sources readily accessible at the sensor location and converting it into electrical power. The paper exploits possibility of generating electric energy safely accessible for nano-power electronics using tribo-electric and electrostatic induction phenomena displayed at super-hydrophobic surfaces impinged by water droplets. Mechanism of such interaction is discussed and illustrated by experimental results.

  20. Comparison of surface energy fluxes with satellite-derived surface energy flux estimates from a shrub-steppe

    International Nuclear Information System (INIS)

    Kirkham, R.R.

    1993-12-01

    This thesis relates the components of the surface energy balance (i.e., net radiation, sensible and latent heat flux densities, soil heat flow) to remotely sensed data for native vegetation in a semi-arid environment. Thematic mapper data from Landsat 4 and 5 were used to estimate net radiation, sensible heat flux (H), and vegetation amount. Several sources of ground truth were employed. They included soil water balance using the neutron thermalization method and weighing lysimeters, and the measurement of energy fluxes with the Bowen ratio energy balance (BREB) technique. Sensible and latent heat flux were measured at four sites on the U.S. Department of Energy's Hanford Site using a weighing lysimeter and/or BREB stations. The objective was to calibrate an aerodynamic transport equation that related H to radiant surface temperature. The transport equation was then used with Landsat thermal data to generate estimates of H and compare these estimates against H values obtained with BREB/lysimeters at the time of overflight. Landsat and surface meteorologic data were used to estimate the radiation budget terms at the surface. Landsat estimates of short-wave radiation reflected from the surface correlate well with reflected radiation measured using inverted Eppley pyranometers. Correlation of net radiation estimates determined from satellite data, pyranometer, air temperature, and vapor pressure compared to net radiometer values obtained at time of overflight were excellent for a single image, but decrease for multiple images. Soil heat flux, G T , is a major component of the energy balance in arid systems and G T generally decreases as vegetation cover increases. Normalized difference vegetation index (NDVI) values generated from Landsat thermatic mapper data were representative of field observations of the presence of green vegetation, but it was not possible to determine a single relationship between NDVI and G T for all sites

  1. Surface wind energy trends near Taiwan in winter since 1871

    Directory of Open Access Journals (Sweden)

    Lei Zhang

    2017-01-01

    Full Text Available The tropical surface wind speed in boreal winter reaches a maximum near Taiwan. This stable wind resource may be used for future clean energy development. How this surface wind energy source has changed in past 141 years is investigated using the 20th century reanalysis dataset and CMIP5 models. Our observational analysis shows that the surface wind speed experienced a weakening trend in the past 141 years (1871 - 2010. The average decreasing rate is around -1.4 m s-1 per century. The decrease is primarily attributed to the relative sea surface temperature (SST cooling in the subtropical North Pacific, which forces a large-scale low-level anti-cyclonic circulation anomaly in situ and is thus responsible for the southerly trend near Taiwan. The relative SST trend pattern is attributed mainly to the greenhouse gas effect associated with anthropogenic activities. The southerly trend near Taiwan is more pronounced in the boreal winter than in summer. Such seasonal difference is attributed to the reversed seasonal mean wind, which promotes more efficient positive feedback in the boreal winter. The CMIP5 historical run analysis reveals that climate models capture less SST warming and large-scale anti-cyclonic circulation in the subtropical North Pacific, but the simulated weakening trend of the surface wind speed near Taiwan is too small.

  2. Scaling of surface energy fluxes using remotely sensed data

    Science.gov (United States)

    French, Andrew Nichols

    Accurate estimates of evapotranspiration (ET) across multiple terrains would greatly ease challenges faced by hydrologists, climate modelers, and agronomists as they attempt to apply theoretical models to real-world situations. One ET estimation approach uses an energy balance model to interpret a combination of meteorological observations taken at the surface and data captured by remote sensors. However, results of this approach have not been accurate because of poor understanding of the relationship between surface energy flux and land cover heterogeneity, combined with limits in available resolution of remote sensors. The purpose of this study was to determine how land cover and image resolution affect ET estimates. Using remotely sensed data collected over El Reno, Oklahoma, during four days in June and July 1997, scale effects on the estimation of spatially distributed ET were investigated. Instantaneous estimates of latent and sensible heat flux were calculated using a two-source surface energy balance model driven by thermal infrared, visible-near infrared, and meteorological data. The heat flux estimates were verified by comparison to independent eddy-covariance observations. Outcomes of observations taken at coarser resolutions were simulated by aggregating remote sensor data and estimated surface energy balance components from the finest sensor resolution (12 meter) to hypothetical resolutions as coarse as one kilometer. Estimated surface energy flux components were found to be significantly dependent on observation scale. For example, average evaporative fraction varied from 0.79, using 12-m resolution data, to 0.93, using 1-km resolution data. Resolution effects upon flux estimates were related to a measure of landscape heterogeneity known as operational scale, reflecting the size of dominant landscape features. Energy flux estimates based on data at resolutions less than 100 m and much greater than 400 m showed a scale-dependent bias. But estimates

  3. Improvement of energy expenditure prediction from heart rate during running

    International Nuclear Information System (INIS)

    Charlot, Keyne; Borne, Rachel; Richalet, Jean-Paul; Chapelot, Didier; Pichon, Aurélien; Cornolo, Jérémy; Brugniaux, Julien Vincent

    2014-01-01

    We aimed to develop new equations that predict exercise-induced energy expenditure (EE) more accurately than previous ones during running by including new parameters as fitness level, body composition and/or running intensity in addition to heart rate (HR). Original equations predicting EE were created from data obtained during three running intensities (25%, 50% and 70% of HR reserve) performed by 50 subjects. Five equations were conserved according to their accuracy assessed from error rates, interchangeability and correlations analyses: one containing only basic parameters, two containing VO 2max  or speed at VO 2max  and two including running speed with or without HR. Equations accuracy was further tested in an independent sample during a 40 min validation test at 50% of HR reserve. It appeared that: (1) the new basic equation was more accurate than pre-existing equations (R 2  0.809 versus. 0,737 respectively); (2) the prediction of EE was more accurate with the addition of VO 2max  (R 2  = 0.879); and (3) the equations containing running speed were the most accurate and were considered to have good agreement with indirect calorimetry. In conclusion, EE estimation during running might be significantly improved by including running speed in the predictive models, a parameter readily available with treadmill or GPS. (paper)

  4. ProtPOS: a python package for the prediction of protein preferred orientation on a surface.

    Science.gov (United States)

    Ngai, Jimmy C F; Mak, Pui-In; Siu, Shirley W I

    2016-08-15

    Atomistic molecular dynamics simulation is a promising technique to investigate the energetics and dynamics in the protein-surface adsorption process which is of high relevance to modern biotechnological applications. To increase the chance of success in simulating the adsorption process, favorable orientations of the protein at the surface must be determined. Here, we present ProtPOS which is a lightweight and easy-to-use python package that can predict low-energy protein orientations on a surface of interest. It combines a fast conformational sampling algorithm with the energy calculation of GROMACS. The advantage of ProtPOS is it allows users to select any force fields suitable for the system at hand and provide structural output readily available for further simulation studies. ProtPOS is freely available for academic and non-profit uses at http://cbbio.cis.umac.mo/software/protpos Supplementary data are available at Bioinformatics online. shirleysiu@umac.mo. © The Author 2016. Published by Oxford University Press.

  5. Surface modifications of polypropylene by high energy carbon ions

    International Nuclear Information System (INIS)

    Saha, A.; Chakraborty, V.; Dutta, R.K.; Chintalapudi, S.N.

    2000-01-01

    Polypropylene was irradiated with 12 C ions of 3.6 and 5.4 MeV energies using 3 MV tandem accelerator. The surface modification was investigated by Scanning Electron Microscopy (SEM). Optical changes were monitored by UV-VIS and FTIR spectroscopy. At the lowest ion fluence, only blister formation of various sizes (1-6 μm) was observed. Polymer when irradiated at a fluence of 1x10 14 ions/cm 2 exhibited a network structure. A comparative study on dose dependence of surface and bulk modification has been described. (author)

  6. Electrostatic energy and screened charge interaction near the surface of metals with different Fermi surface shape

    Science.gov (United States)

    Gabovich, A. M.; Il'chenko, L. G.; Pashitskii, E. A.; Romanov, Yu. A.

    1980-04-01

    Using the Poisson equation Green function for a self-consistent field in a spatially inhomogeneous system, expressions for the electrostatic energy and screened charge interaction near the surface of a semi-infinite metal and a thin quantizing film are derived. It is shown that the decrease law and Friedel oscillation amplitude of adsorbed atom indirect interaction are determined by the electron spectrum character and the Fermi surface shape. The results obtained enable us to explain, in particular, the submonolayer adsorbed film structure on the W and Mo surfaces.

  7. Surface free energy of polypropylene and polycarbonate solidifying at different solid surfaces

    International Nuclear Information System (INIS)

    Chibowski, Emil; Terpilowski, Konrad

    2009-01-01

    Advancing and receding contact angles of water, formamide, glycerol and diiodomethane were measured on polypropylene (PP) and polycarbonate (PC) sample surfaces which solidified at Teflon, glass or stainless steel as matrix surfaces. Then from the contact angle hystereses (CAH) the apparent free energies γ s tot of the surfaces were evaluated. The original PP surface is practically nonpolar, possessing small electron donor interaction (γ s - =1.91mJ/m 2 ), as determined from the advancing contact angles of these liquids. It may result from impurities of the polymerization process. However, it increases up to 8-10 mJ/m 2 for PP surfaces contacted with the solids. The PC surfaces both original and modified show practically the same γ s - =6.56.7mJ/m 2 . No electron acceptor interaction is found on the surfaces. The γ s tot of modified PP and PC surfaces depend on the kind of probe liquid and contacted solid surface. The modified PP γ s tot values determined from CAH of polar liquids are greater than that of original surface and they increase in the sequence: Teflon, glass, stainless steel surface, at which they solidified. No clear dependence is observed between γ s tot and dielectric constant or dipole moment of the polar probe liquids. The changes in γ s tot of the polymer surfaces are due to the polymer nature and changes in its surface structure caused by the structure and force field of the contacting solid. It has been confirmed by AFM images.

  8. The interaction of low energy ion beams with surfaces

    International Nuclear Information System (INIS)

    Carter, G.; Armour, D.G.

    1981-01-01

    Four of the most important physical processes which occur during ion plating and allied techniques (1) ion-induced (and energetic-atom-induced) desorption of adsorbed impurities from the substrate surface, (2) ion penetration and entrapment in the substrate and coating, (3) ion-induced sputtering of substrate and coating atoms and (4) recoil displacement of substrate and coating atoms leading to their intermixing. The ion and energetic atom energy range of importance is from thermal energies to the order of 1keV. Current understanding of these processes, supported by discussion of available experimental data, is reviewed. (Auth.)

  9. Model Predictive Control of Buoy Type Wave Energy Converter

    DEFF Research Database (Denmark)

    Soltani, Mohsen N.; Sichani, Mahdi T.; Mirzaei, Mahmood

    2014-01-01

    by forcing this condition. In the paper the theoretical framework for this principal is shown. The optimal controller requires information of the sea state for infinite horizon which is not applicable. Model Predictive Controllers (MPC) can have finite horizon which crosses out this requirement....... This approach is then taken into account and an MPC controller is designed for a model wave energy converter and implemented on a numerical example. Further, the power outtake of this controller is compared to the optimal controller as an indicator of the performance of the designed controller....

  10. Model predictive control of wind energy conversion systems

    CERN Document Server

    Yaramasu, Venkata Narasimha R

    2017-01-01

    The authors provide a comprehensive analysis on the model predictive control of power converters employed in a wide variety of variable-speed wind energy conversion systems (WECS). The contents of this book includes an overview of wind energy system configurations, power converters for variable-speed WECS, digital control techniques, MPC, modeling of power converters and wind generators for MPC design. Other topics include the mapping of continuous-time models to discrete-time models by various exact, approximate, and quasi-exact discretization methods, modeling and control of wind turbine grid-side two-level and multilevel voltage source converters. The authors also focus on the MPC of several power converter configurations for full variable-speed permanent magnet synchronous generator based WECS, squirrel-cage induction generator based WECS, and semi-variable-speed doubly fed induction generator based WECS.

  11. Modeling Smart Energy Systems for Model Predictive Control

    DEFF Research Database (Denmark)

    Halvgaard, Rasmus; Poulsen, Niels Kjølstad; Madsen, Henrik

    2012-01-01

    as it is produced requires a very exible and controllable power consumption. Examples of controllable electric loads are heat pumps in buildings and Electric Vehicles (EVs) that are expected to play a large role in the future danish energy system. These units in a smart energy system can potentially oer exibility...... on a time scale ranging from seconds to several days by moving power consumption, exploiting thermal inertia or battery storage capacity, respectively. Using advanced control algorithms these systems are able to reduce their own electricity costs by planning ahead and moving consumption to periods...... future price should also be available in order for the individual units to plan ahead in the most feasible way. This is necessary since Economic MPCs do not respond to the absolute cost of electricity, but to variations of the price over the prediction horizon. Economic MPC is ideal for price responsive...

  12. Condensation on superhydrophobic surfaces: the role of local energy barriers and structure length scale.

    Science.gov (United States)

    Enright, Ryan; Miljkovic, Nenad; Al-Obeidi, Ahmed; Thompson, Carl V; Wang, Evelyn N

    2012-10-09

    Water condensation on surfaces is a ubiquitous phase-change process that plays a crucial role in nature and across a range of industrial applications, including energy production, desalination, and environmental control. Nanotechnology has created opportunities to manipulate this process through the precise control of surface structure and chemistry, thus enabling the biomimicry of natural surfaces, such as the leaves of certain plant species, to realize superhydrophobic condensation. However, this "bottom-up" wetting process is inadequately described using typical global thermodynamic analyses and remains poorly understood. In this work, we elucidate, through imaging experiments on surfaces with structure length scales ranging from 100 nm to 10 μm and wetting physics, how local energy barriers are essential to understand non-equilibrium condensed droplet morphologies and demonstrate that overcoming these barriers via nucleation-mediated droplet-droplet interactions leads to the emergence of wetting states not predicted by scale-invariant global thermodynamic analysis. This mechanistic understanding offers insight into the role of surface-structure length scale, provides a quantitative basis for designing surfaces optimized for condensation in engineered systems, and promises insight into ice formation on surfaces that initiates with the condensation of subcooled water.

  13. Ab initio surface core-level shifts and surface segregation energies

    DEFF Research Database (Denmark)

    Aldén, Magnus; Skriver, Hans Lomholt; Johansson, Börje

    1993-01-01

    We have calculated the surface core-level energy shifts of the 4d and 5d transition metals by means of local-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method. Final-state effects are included by treating the core-ionized atom as an impurity located in...

  14. Electronic structure, molecular bonding and potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  15. The Global Energy Balance Archive (GEBA): A database for the worldwide measured surface energy fluxes

    Science.gov (United States)

    Wild, Martin; Ohmura, Atsumu; Schär, Christoph; Müller, Guido; Hakuba, Maria Z.; Mystakidis, Stefanos; Arsenovic, Pavle; Sanchez-Lorenzo, Arturo

    2017-02-01

    The Global Energy Balance Archive (GEBA) is a database for the worldwide measured energy fluxes at the Earth's surface. GEBA is maintained at ETH Zurich (Switzerland) and has been founded in the 1980s by Prof. Atsumu Ohmura. It has continuously been updated and currently contains around 2500 stations with 500`000 monthly mean entries of various surface energy balance components. Many of the records extend over several decades. The most widely measured quantity available in GEBA is the solar radiation incident at the Earth's surface ("global radiation"). The data sources include, in addition to the World Radiation Data Centre (WRDC) in St. Petersburg, data reports from National Weather Services, data from different research networks (BSRN, ARM, SURFRAD), data published in peer-reviewed publications and data obtained through personal communications. Different quality checks are applied to check for gross errors in the dataset. GEBA is used in various research applications, such as for the quantification of the global energy balance and its spatiotemporal variation, or for the estimation of long-term trends in the surface fluxes, which enabled the detection of multi-decadal variations in surface solar radiation, known as "global dimming" and "brightening". GEBA is further extensively used for the evaluation of climate models and satellite-derived surface flux products. On a more applied level, GEBA provides the basis for engineering applications in the context of solar power generation, water management, agricultural production and tourism. GEBA is publicly accessible over the internet via www.geba.ethz.ch.

  16. Constraining the Surface Energy Balance of Snow in Complex Terrain

    Science.gov (United States)

    Lapo, Karl E.

    Physically-based snow models form the basis of our understanding of current and future water and energy cycles, especially in mountainous terrain. These models are poorly constrained and widely diverge from each other, demonstrating a poor understanding of the surface energy balance. This research aims to improve our understanding of the surface energy balance in regions of complex terrain by improving our confidence in existing observations and improving our knowledge of remotely sensed irradiances (Chapter 1), critically analyzing the representation of boundary layer physics within land models (Chapter 2), and utilizing relatively novel observations to in the diagnoses of model performance (Chapter 3). This research has improved the understanding of the literal and metaphorical boundary between the atmosphere and land surface. Solar irradiances are difficult to observe in regions of complex terrain, as observations are subject to harsh conditions not found in other environments. Quality control methods were developed to handle these unique conditions. These quality control methods facilitated an analysis of estimated solar irradiances over mountainous environments. Errors in the estimated solar irradiance are caused by misrepresenting the effect of clouds over regions of topography and regularly exceed the range of observational uncertainty (up to 80Wm -2) in all regions examined. Uncertainty in the solar irradiance estimates were especially pronounced when averaging over high-elevation basins, with monthly differences between estimates up to 80Wm-2. These findings can inform the selection of a method for estimating the solar irradiance and suggest several avenues of future research for improving existing methods. Further research probed the relationship between the land surface and atmosphere as it pertains to the stable boundary layers that commonly form over snow-covered surfaces. Stable conditions are difficult to represent, especially for low wind speed

  17. A control method for agricultural greenhouses heating based on computational fluid dynamics and energy prediction model

    International Nuclear Information System (INIS)

    Chen, Jiaoliao; Xu, Fang; Tan, Dapeng; Shen, Zheng; Zhang, Libin; Ai, Qinglin

    2015-01-01

    Highlights: • A novel control method for the heating greenhouse with SWSHPS is proposed. • CFD is employed to predict the priorities of FCU loops for thermal performance. • EPM is act as an on-line tool to predict the total energy demand of greenhouse. • The CFD–EPM-based method can save energy and improve control accuracy. • The energy savings potential is between 8.7% and 15.1%. - Abstract: As energy heating is one of the main production costs, many efforts have been made to reduce the energy consumption of agricultural greenhouses. Herein, a novel control method of greenhouse heating using computational fluid dynamics (CFD) and energy prediction model (EPM) is proposed for energy savings and system performance. Based on the low-Reynolds number k–ε turbulence principle, a CFD model of heating greenhouse is developed, applying the discrete ordinates model for the radiative heat transfers and porous medium approach for plants considering plants sensible and latent heat exchanges. The CFD simulations have been validated, and used to analyze the greenhouse thermal performance and the priority of fan coil units (FCU) loops under the various heating conditions. According to the heating efficiency and temperature uniformity, the priorities of each FCU loop can be predicted to generate a database with priorities for control system. EPM is built up based on the thermal balance, and used to predict and optimize the energy demand of the greenhouse online. Combined with the priorities of FCU loops from CFD simulations offline, we have developed the CFD–EPM-based heating control system of greenhouse with surface water source heat pumps system (SWSHPS). Compared with conventional multi-zone independent control (CMIC) method, the energy savings potential is between 8.7% and 15.1%, and the control temperature deviation is decreased to between 0.1 °C and 0.6 °C in the investigated greenhouse. These results show the CFD–EPM-based method can improve system

  18. Predicting monsoon rainfall and pressure indices from sea surface temperature

    Digital Repository Service at National Institute of Oceanography (India)

    Sadhuram, Y.

    The relationship between the sea surface temperature (SST) in the Indian Ocean and monsoon rainfall has been examined by using 21 years data set (1967-87) of MOHSST.6 (Met. Office Historical Sea Surface Temperature data set, obtained from U.K. Met...

  19. The importance of surface finish to energy performance

    Directory of Open Access Journals (Sweden)

    Smith Geoff B.

    2017-01-01

    Full Text Available Power generation in solar energy systems, thermal control in buildings and mitigation of the Urban Heat Island problem, are all sensitive to directional response to incoming radiation. The radiation absorption and emission profile also plays a crucial role in each system's response and depends strongly on surface finish. This important sensitivity needs wider recognition in materials data sheets, system modeling, plus in materials and environmental engineering. The impact of surface roughness on thermal response of natural and man-made external environments is examined. Important examples will be given of the role of surface finish within each class. Total emittance links to the way surface finish influences directional emittance E(θ. Smooth surface thermal emittance on PV module covers, many solar absorbers, some roof paints, polished concrete, and glass windows can be up to 15% different from insulator results based on fully diffuse models of the same material. Widespread evidence indicates smooth metals and low-E solar absorber surfaces cool faster, and smooth insulators slower than previously thought. Matt paint is cooler than low sheen paint under the same solar heating impacts and normal concrete cooler than polished. Emittance for water is the prime environmental example of oblique impacts as it reflects strongly at oblique incidence, which leads to a significant drop in E(θ. Ripples or waves however raise water's average emittance. A surprise in this work was the high sensitivity of total E and its angular components to roughness in the depth range of 0.1–0.8 μm, which are well under ambient thermal IR wavelengths of 3–30 μm but common in metal finishing. Parallel energy flows such as evaporation and convective cooling vary if emittance varies. Thermal image analysis can provide insights into angular radiative effects.

  20. Fowler's approximation for the surface tension and surface energy of Lennard-Jones fluids revisited

    International Nuclear Information System (INIS)

    Mulero, A; Galan, C; Cuadros, F

    2003-01-01

    We present a detailed study of the validity of Fowler's approximation for calculating the surface tension and the surface energy of Lennard-Jones fluids. To do so, we consider three different explicit analytical expressions for the radial distribution function (RDF), including one proposed by our research group, together with very accurate expressions for the liquid and vapour densities, also proposed by our group. The calculation of the surface tension from the direct correlation function using both the Percus-Yevick and the hypernetted-chain approximations is also considered. Finally, our results are compared with those obtained by other authors by computer simulations or through relevant theoretical approximations. In particular, we consider the analytical expression proposed by Kalikmanov and Hofmans (1994 J. Phys.: Condens. Matter 6 2207-14) for the surface tension. Our results indicate that the values for the surface energy in Fowler's approximation obtained by other authors are adequate, and can be calculated from the RDF models. For the surface tension, however, the values considered as valid in previous works seem to be incorrect. The correct values can be obtained from our model for the RDF or from the Kalikmanov and Hofmans expression with suitable inputs

  1. Predicting geometry of slip surfaces beneath landslides by fuzzy theory. Fuzzy riron wo riyoshita suberimen yosoku

    Energy Technology Data Exchange (ETDEWEB)

    Ono, K [Mie Univ., Mie (Japan). Faculty of Biological and Resources

    1991-12-01

    In case a landslide occurs on a slope, grasping the area of influence (location and shape of the slip surface) is required to take a countermeasure against landslides. This paper describes a method developed by the author for predicting a slip surface by utilizing fuzzy theory. The method predicts a slip surface from observations on ground surface displacement vectors, and the validity of the method has been verified through slip experiments conducted on slopes with a centrifugal model experiment device. The developed method for predicting the location of a slip surface well matches the experiment results, indicating the validity of the method. It has been found that the difference between the predicted and observed locations of a slip surface mainly is due to the error of the prediction in the starting and ending locations of the slip surface. It is also pointed out that, in order to improve the prediction of the shape of a slip surface, the observation density must be increased at the location where the shape of the slip surface strongly varies, since the direction of the slip surface is determined by the direction of the ground surface displacement vectors. 4 refs., 7 figs.

  2. Study on the energy performance of glazing surfaces

    Directory of Open Access Journals (Sweden)

    Ligia MOGA

    2014-12-01

    Full Text Available A proper thermal design of the building envelope represents an important factor for the energy economics. Glazing surfaces represent one of the important elements in the hygrothermal design activity of a building envelope. The window’s thermal performance has also a strong influence on the thermal performance of the opaque area of the wall. This fact imposed the research of the real interaction, of cooperation and of mutual influences of the characteristics between the two components of the wall of the building envelope, respectively the opaque and the glazing area. Optimal constructive details for the opaque and glazing area of the wall need to be properly designed in order to achieve the required thermal and energy performances imposed for new types of buildings, e.g. passive houses, zero energy buildings.

  3. Impact of dissipation on the energy spectrum of experimental turbulence of gravity surface waves

    Science.gov (United States)

    Campagne, Antoine; Hassaini, Roumaissa; Redor, Ivan; Sommeria, Joël; Valran, Thomas; Viboud, Samuel; Mordant, Nicolas

    2018-04-01

    We discuss the impact of dissipation on the development of the energy spectrum in wave turbulence of gravity surface waves with emphasis on the effect of surface contamination. We performed experiments in the Coriolis facility, which is a 13-m-diam wave tank. We took care of cleaning surface contamination as well as possible, considering that the surface of water exceeds 100 m2. We observe that for the cleanest condition the frequency energy spectrum shows a power-law decay extending up to the gravity capillary crossover (14 Hz) with a spectral exponent that is increasing with the forcing strength and decaying with surface contamination. Although slightly higher than reported previously in the literature, the exponent for the cleanest water remains significantly below the prediction from the weak turbulence theory. By discussing length and time scales, we show that weak turbulence cannot be expected at frequencies above 3 Hz. We observe with a stereoscopic reconstruction technique that the increase with the forcing strength of energy spectrum beyond 3 Hz is mostly due to the formation and strengthening of bound waves.

  4. Global potential energy surface of ground state singlet spin O4

    Science.gov (United States)

    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.

  5. A dielectric matrix calculation of the surface-plasmon energy for the silicon (100) surface

    International Nuclear Information System (INIS)

    Forsyth, A.J.; Smith, A.E.; Josefsson, T.W.

    1996-01-01

    Full text: As an extension of previous work, we present preliminary calculations for the dielectric properties of the silicon (100) surface. In particular, the |q|→0 and |q|=2π/a(1,0,0) surface loss function, and corresponding surface plasmon energies have been calculated within a simple model for the silicon surface. The results have been obtained from the Adler and Wiser dielectric matrix (DM). The bandstructure used for the calculation was based on the highly successful empirical pseudopotential method of Cohen and Chelikovsky. We have used a 59 plane wave basis for the bandstructure, and have chosen a DM size of 59 x 59. Results are compared and contrasted with volume plasmon calculations, free electron calculations and experiment

  6. Comparison of tropical and subtropical glacier surface energy balance in Africa and South America

    Science.gov (United States)

    Nicholson, L.; Prinz, R.; Kinnard, C.; Mölg, T.; Winkler, M.; Kaser, G.

    2010-05-01

    Tropical glaciers exist only at high altitude, and meteorological and surface energy balance studies of these glaciers can tell us much about the conditions and changes occurring in the mid troposphere. Understanding the surface energy balance and resultant mass balance regime of tropical glaciers is prerequisite to predicting glacier evolution, and future meltwater contributions to local hydrological resources, in response to future climate scenarios. Tropical glacier mass balance variability is strongly linked to precipitation and, via this, to multi-annual climate oscillations such as ENSO and IOZM, so it is useful to understand what role these differing regional influences play in comparison to the similarities imposed by the overarching tropical climate conditions and seasonality. New surface energy balance and mass balance data is available from Lewis glacier (Kenya, 0°09' S; 37°18' E), and here we use an energy and mass balance model to determine the surface energy flux characteristics at this site through a wet and dry season. Results are compared with those from Kersten glacier (Tanzania, 3°04' S; 37°21' E) to understand how conditions at these two glaciers compare and thus what coherent and contrasting climatic information glaciological records from these two sites can be expected to deliver. Meteorological data available from glacier stations on Antizana (Ecuador, 0°25' S; 78°09' W), Artesonraju (Peru, 8°28' S; 77°38' W) Zongo (Bolivia, 16°39' S; 67°47' W) and Guanaco (Chile, 29°20' S; 70°00' W) glaciers in South America offer the opportunity to examine how the surface fluxes and seasonal variability of the energy balance compares to those of the African glaciers. We include the extra-tropical Chilean example for comparison with the similarly high altitude, cold ice of Kersten glacier.

  7. Measuring surface energy and evapotranspiration across Caribbean mangrove forests

    Science.gov (United States)

    Lagomasino, D.; Fatoyinbo, T. E.; Price, R.

    2014-12-01

    Coastal mangroves lose large amounts of water through evapotranspiration (ET) that can be equivalent to the amount of annual rainfall in certain years. Satellite remote sensing has been used to estimate surface energy and ET variability in many forested ecosystems, yet has been widely overlooked in mangrove forests. Using a combination of long-term datasets (30-year) acquired from the NASA Landsat 5 and 7 satellite databases, the present study investigated ET and surface energy balance variability between two mangrove forest sites in the Caribbean: 1) Everglades National Park (ENP; Florida, USA) and 2) Sian Ka'an Biosphere Reserve (SKBR; Quintana Roo, Mexico). A satellite-derived surface energy balance model was used to estimate ET in tall and scrub mangroves environments at ENP and SKBR. Results identified significant differences in soil heat flux measurements and ET between the tall and scrub mangrove environments. Scrub mangroves exhibited the highest soil heat flux coincident with the lowest biophysical indices (i.e., Fractional Vegetation Cover, Normalized Difference Vegetation Index, and Soil-Adjusted Vegetation Index) and ET rates. Mangrove damage and mortality was observed on the satellite images following strong tropical storms and associated with anthropogenic modifications and resulted in low values in spectral vegetation indices, higher soil heat flux, and higher ET. Recovery of the spectral characteristics, soil heat flux and ET was within 1-2 years following hurricane disturbance while, degradation caused by human disturbance persisted for many years. Remotely sensed ET of mangrove forests can provide estimates over a few decades and provide us with some understanding of how these environments respond to disturbances to the landscape in periods where no ground data exists or in locations that are difficult to access. Moreover, relationships between energy and water balance components developed for the coastal mangroves of Florida and Mexico could be

  8. Prediction of allosteric sites on protein surfaces with an elastic-network-model-based thermodynamic method.

    Science.gov (United States)

    Su, Ji Guo; Qi, Li Sheng; Li, Chun Hua; Zhu, Yan Ying; Du, Hui Jing; Hou, Yan Xue; Hao, Rui; Wang, Ji Hua

    2014-08-01

    Allostery is a rapid and efficient way in many biological processes to regulate protein functions, where binding of an effector at the allosteric site alters the activity and function at a distant active site. Allosteric regulation of protein biological functions provides a promising strategy for novel drug design. However, how to effectively identify the allosteric sites remains one of the major challenges for allosteric drug design. In the present work, a thermodynamic method based on the elastic network model was proposed to predict the allosteric sites on the protein surface. In our method, the thermodynamic coupling between the allosteric and active sites was considered, and then the allosteric sites were identified as those where the binding of an effector molecule induces a large change in the binding free energy of the protein with its ligand. Using the proposed method, two proteins, i.e., the 70 kD heat shock protein (Hsp70) and GluA2 alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid (AMPA) receptor, were studied and the allosteric sites on the protein surface were successfully identified. The predicted results are consistent with the available experimental data, which indicates that our method is a simple yet effective approach for the identification of allosteric sites on proteins.

  9. Tuning surface porosity on vanadium surface by low energy He{sup +} ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Tripathi, J.K., E-mail: jtripat@purdue.edu; Novakowski, T.J.; Hassanein, A.

    2016-08-15

    Highlights: • Surface nanostructuring on vanadium surface using novel He{sup +} ion irradiation process. • Tuning surface-porosity using high-flux, low-energy He{sup +} ion irradiation at constant elevated sample temperature (823–173 K). • Presented top-down approach guarantees good contact between different crystallites. • Sequential significant enhancement in surface-pore edge size (and corresponding reduction in surface-pore density) with increasing sample temperature. - Abstract: In the present study, we report on tuning the surface porosity on vanadium surfaces using high-flux, low-energy He{sup +} ion irradiation as function of sample temperature. Polished, mirror-finished vanadium samples were irradiated with 100 eV He{sup +} ions at a constant ion-flux of 7.2 × 10{sup 20} ions m{sup −2} s{sup −1} for 1 h duration at constant sample temperatures in the wide range of 823–1173 K. Our results show that the surface porosity of V{sub 2}O{sub 5} (naturally oxidized vanadium porous structure, after taking out from UHV) is strongly correlated to the sample temperature and is highly tunable. In fact, the surface porosity significantly increases with reducing sample temperature and reaches up to ∼87%. Optical reflectivity on these highly porous V{sub 2}O{sub 5} surfaces show ∼0% optical reflectivity at 670 nm wavelength, which is very similar to that of “black metal”. Combined with the naturally high melting point of V{sub 2}O{sub 5}, this very low optical reflectivity suggests potential application in solar power concentration technology. Additionally, this top-down approach guarantees relatively good contact between the different crystallites and avoids electrical conductivity limitations (if required). Since V{sub 2}O{sub 5} is naturally a potential photocatalytic material, the resulting sub-micron-sized cube-shaped porous structures could be used in solar water splitting for hydrogen production in energy applications.

  10. The surface-forming energy release rate versus the local energy release rate

    OpenAIRE

    Xiao, Si; Wang, He-ling; Landis, Chad M; Hwang, Keh-Chih; Liu, Bin

    2016-01-01

    This paper identifies two ways to extract the energy (or power) flowing into a crack tip during propagation based on the power balance of areas enclosed by a stationary contour and a comoving contour. It is very interesting to find a contradiction that two corresponding energy release rates (ERRs), a surface-forming ERR and a local ERR, are different when stress singularity exists at a crack tip. Besides a rigorous mathematical interpretation, we deduce that the stress singularity leads to an...

  11. Surface energy and surface stress on vicinals by revisiting the Shuttleworth relation

    Science.gov (United States)

    Hecquet, Pascal

    2018-04-01

    In 1998 [Surf. Sci. 412/413, 639 (1998)], we showed that the step stress on vicinals varies as 1/L, L being the distance between steps, while the inter-step interaction energy primarily follows the law as 1/L2 from the well-known Marchenko-Parshin model. In this paper, we give a better understanding of the interaction term of the step stress. The step stress is calculated with respect to the nominal surface stress. Consequently, we calculate the diagonal surface stresses in both the vicinal system (x, y, z) where z is normal to the vicinal and the projected system (x, b, c) where b is normal to the nominal terrace. Moreover, we calculate the surface stresses by using two methods: the first called the 'Zero' method, from the surface pressure forces and the second called the 'One' method, by homogeneously deforming the vicinal in the parallel direction, x or y, and by calculating the surface energy excess proportional to the deformation. By using the 'One' method on the vicinal Cu(0 1 M), we find that the step deformations, due to the applied deformation, vary as 1/L by the same factor for the tensor directions bb and cb, and by twice the same factor for the parallel direction yy. Due to the vanishing of the surface stress normal to the vicinal, the variation of the step stress in the direction yy is better described by using only the step deformation in the same direction. We revisit the Shuttleworth formula, for while the variation of the step stress in the direction xx is the same between the two methods, the variation in the direction yy is higher by 76% for the 'Zero' method with respect to the 'One' method. In addition to the step energy, we confirm that the variation of the step stress must be taken into account for the understanding of the equilibrium of vicinals when they are not deformed.

  12. Derivation of Hamaker Dispersion Energy of Amorphous Carbon Surfaces in Contact with Liquids Using Photoelectron Energy-Loss Spectra

    Science.gov (United States)

    Godet, Christian; David, Denis

    2017-12-01

    Hamaker interaction energies and cutoff distances have been calculated for disordered carbon films, in contact with purely dispersive (diiodomethane) or polar (water) liquids, using their experimental dielectric functions ɛ ( q, ω) obtained over a broad energy range. In contrast with previous works, a q-averaged q is derived from photoelectron energy-loss spectroscopy (XPS-PEELS) where the energy loss function (ELF) q is a weighted average over allowed transferred wave vector values, q, given by the physics of bulk plasmon excitation. For microcrystalline diamond and amorphous carbon films with a wide range of (sp3/sp2 + sp3) hybridization, non-retarded Hamaker energies, A 132 ( L < 1 nm), were calculated in several configurations, and distance and wavenumber cutoff values were then calculated based on A 132 and the dispersive work of adhesion obtained from contact angles. A geometric average approximation, H 0 CVL = ( H 0 CVC H 0 LVL )1/2, holds for the cutoff separation distances obtained for carbon-vacuum-liquid (CVL), carbon-vacuum-carbon (CVC) and liquid-vacuum-liquid (LVL) equilibrium configurations. The linear dependence found for A CVL, A CLC and A CLV values as a function of A CVC, for each liquid, allows predictive relationships for Hamaker energies (in any configuration) using experimental determination of the dispersive component of the surface tension, {γ}_{CV}^d , and a guess value of the cutoff distance H 0 CVC of the solid. [Figure not available: see fulltext.

  13. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  14. Treatment of surfaces with low-energy electrons

    Science.gov (United States)

    Frank, L.; Mikmeková, E.; Lejeune, M.

    2017-06-01

    Electron-beam-induced deposition of various materials from suitable precursors has represented an established branch of nanotechnology for more than a decade. A specific alternative is carbon deposition on the basis of hydrocarbons as precursors that has been applied to grow various nanostructures including masks for subsequent technological steps. Our area of study was unintentional electron-beam-induced carbon deposition from spontaneously adsorbed hydrocarbon molecules. This process traditionally constitutes a challenge for scanning electron microscopy practice preventing one from performing any true surface studies outside an ultrahigh vacuum and without in-situ cleaning of samples, and also jeopardising other electron-optical devices such as electron beam lithographs. Here we show that when reducing the energy of irradiating electrons sufficiently, the e-beam-induced deposition can be converted to e-beam-induced release causing desorption of hydrocarbons and ultimate cleaning of surfaces in both an ultrahigh and a standard high vacuum. Using series of experiments with graphene samples, we demonstrate fundamental features of e-beam-induced desorption and present results of checks for possible radiation damage using Raman spectroscopy that led to optimisation of the electron energy for damage-free cleaning. The method of preventing carbon contamination described here paves the way for greatly enhanced surface sensitivity of imaging and substantially reduced demands on vacuum systems for nanotechnological applications.

  15. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  16. Predictive Measures of Locomotor Performance on an Unstable Walking Surface

    Science.gov (United States)

    Bloomberg, J. J.; Peters, B. T.; Mulavara, A. P.; Caldwell, E. E.; Batson, C. D.; De Dios, Y. E.; Gadd, N. E.; Goel, R.; Wood, S. J.; Cohen, H. S.; hide

    2016-01-01

    Locomotion requires integration of visual, vestibular, and somatosensory information to produce the appropriate motor output to control movement. The degree to which these sensory inputs are weighted and reorganized in discordant sensory environments varies by individual and may be predictive of the ability to adapt to novel environments. The goals of this project are to: 1) develop a set of predictive measures capable of identifying individual differences in sensorimotor adaptability, and 2) use this information to inform the design of training countermeasures designed to enhance the ability of astronauts to adapt to gravitational transitions improving balance and locomotor performance after a Mars landing and enhancing egress capability after a landing on Earth.

  17. Protein energy malnutrition predicts complications in liver cirrhosis.

    Science.gov (United States)

    Huisman, Ellen J; Trip, Evelien J; Siersema, Peter D; van Hoek, Bart; van Erpecum, Karel J

    2011-11-01

    Protein energy malnutrition frequently occurs in liver cirrhosis. Hand-grip strength according to Jamar is most reliable to predict protein energy malnutrition. We aimed to determine whether protein energy malnutrition affects complication risk. In 84 cirrhotics, baseline nutritional state was determined and subsequent complications prospectively assessed. Influence of potentially relevant factors including malnutrition (by Jamar hand-grip strength) on complication rates were evaluated with univariate analysis. Effect of malnutrition was subsequently evaluated by multivariate logistic regression with adjustment for possible confounders. Underlying causes of cirrhosis were viral hepatitis in 31%, alcohol in 26%, and other in 43%. Baseline Child-Pugh (CP) class was A, B, or C in 58, 35, and 7%, respectively. Energy and protein intake decreased significantly with increasing CP class, with shift from proteins to carbohydrates. At baseline, according to Jamar hand-grip strength, malnutrition occurred in 67% (n=56). Malnutrition was associated with older age and higher CP class (CP class A 57%, B 79%, C 100%) but not with underlying disease or comorbidity. Complications occurred in 18 and 48% in well-nourished and malnourished patients, respectively, (P=0.007) during 13 ± 6 months follow-up. In multivariate analysis, malnutrition was an independent predictor of complications, after correcting for comorbidity, age, and CP score (adjusted odds ratio 4.230; 95% confidence interval 1.090-16.422; P=0.037). In univariate analysis, mortality (4 vs. 18%; P=0.1) tended to be worse in malnourished patients, but this trend was lost in multivariate analysis. Malnutrition is an independent predictor of complications in cirrhosis.

  18. Oxathiiranes 8 On the OCS2 Singlet Potential Energy Surface

    DEFF Research Database (Denmark)

    Carlsen, Lars

    1982-01-01

    The reaction between atomic oxygen and carbon disulfide is predicted to lead to at least two primary products, which are the dithiiranone (1) and the oxathiirane-thione (2) and/or the carbon disulfide S-oxide (4). The possible intramolecular equilibria 1 ⇄ 2, 1 ⇄ 3, 2 ⇄ 4, and 2 ⇄ 5 as well...... as the fragmentations of the possible intermediates 1–5 have been studied theoretically within the semiempirical cndo/B framework as conceivable ground-state reactions. On the basis of mo correlations and potential energy changes along the reaction paths, supplementary with previously reported experimental data...

  19. Prediction of fluid velocity slip at solid surfaces

    DEFF Research Database (Denmark)

    Hansen, Jesper Schmidt; Todd, Billy; Daivis, Peter

    2011-01-01

    methods, it allows us to directly compute the intrinsic wall-fluid friction coefficient rather than an empirical friction coefficient that includes all sources of friction for planar shear flow. The slip length predicted by our method is in excellent agreement with the slip length obtained from direct...

  20. Predicting fire severity using surface fuels and moisture

    Science.gov (United States)

    Pamela G. Sikkink; Robert E. Keane

    2012-01-01

    Fire severity classifications have been used extensively in fire management over the last 30 years to describe specific environmental or ecological impacts of fire on fuels, vegetation, wildlife, and soils in recently burned areas. New fire severity classifications need to be more objective, predictive, and ultimately more useful to fire management and planning. Our...

  1. Prediction of energy balance and utilization for solar electric cars

    Science.gov (United States)

    Cheng, K.; Guo, L. M.; Wang, Y. K.; Zafar, M. T.

    2017-11-01

    Solar irradiation and ambient temperature are characterized by region, season and time-domain, which directly affects the performance of solar energy based car system. In this paper, the model of solar electric cars used was based in Xi’an. Firstly, the meteorological data are modelled to simulate the change of solar irradiation and ambient temperature, and then the temperature change of solar cell is calculated using the thermal equilibrium relation. The above work is based on the driving resistance and solar cell power generation model, which is simulated under the varying radiation conditions in a day. The daily power generation and solar electric car cruise mileage can be predicted by calculating solar cell efficiency and power. The above theoretical approach and research results can be used in the future for solar electric car program design and optimization for the future developments.

  2. Model Predictive Control for Distributed Microgrid Battery Energy Storage Systems

    DEFF Research Database (Denmark)

    Morstyn, Thomas; Hredzak, Branislav; Aguilera, Ricardo P.

    2018-01-01

    , and converter current constraints to be addressed. In addition, nonlinear variations in the charge and discharge efficiencies of lithium ion batteries are analyzed and included in the control strategy. Real-time digital simulations were carried out for an islanded microgrid based on the IEEE 13 bus prototypical......This brief proposes a new convex model predictive control (MPC) strategy for dynamic optimal power flow between battery energy storage (ES) systems distributed in an ac microgrid. The proposed control strategy uses a new problem formulation, based on a linear $d$ – $q$ reference frame voltage...... feeder, with distributed battery ES systems and intermittent photovoltaic generation. It is shown that the proposed control strategy approaches the performance of a strategy based on nonconvex optimization, while reducing the required computation time by a factor of 1000, making it suitable for a real...

  3. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

    International Nuclear Information System (INIS)

    Osborn, David L.

    2017-01-01

    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 and 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.

  4. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

    Science.gov (United States)

    Osborn, David L.

    2017-05-01

    Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low-temperature combustion and in the oxidation of volatile organic compounds in Earth's atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization makes 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, and master equation methods enable a holistic treatment of both sequential and 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.

  5. Support vector machine in prediction of building energy demand using pseudo dynamic approach

    NARCIS (Netherlands)

    Paudel, S.; Nguyen, H.P.; Kling, W.L.; Elmitri, Mohamed; Lacarriere, B.; Corre, le O.

    2015-01-01

    Building’s energy consumption prediction is a major concern in the recent years and many efforts have been achieved in order to improve the energy management of buildings. In particular, the prediction of energy consumption in building is essential for the energy operator to build an optimal

  6. A highly accurate predictive-adaptive method for lithium-ion battery remaining discharge energy prediction in electric vehicle applications

    International Nuclear Information System (INIS)

    Liu, Guangming; Ouyang, Minggao; Lu, Languang; Li, Jianqiu; Hua, Jianfeng

    2015-01-01

    Highlights: • An energy prediction (EP) method is introduced for battery E RDE determination. • EP determines E RDE through coupled prediction of future states, parameters, and output. • The PAEP combines parameter adaptation and prediction to update model parameters. • The PAEP provides improved E RDE accuracy compared with DC and other EP methods. - Abstract: In order to estimate the remaining driving range (RDR) in electric vehicles, the remaining discharge energy (E RDE ) of the applied battery system needs to be precisely predicted. Strongly affected by the load profiles, the available E RDE varies largely in real-world applications and requires specific determination. However, the commonly-used direct calculation (DC) method might result in certain energy prediction errors by relating the E RDE directly to the current state of charge (SOC). To enhance the E RDE accuracy, this paper presents a battery energy prediction (EP) method based on the predictive control theory, in which a coupled prediction of future battery state variation, battery model parameter change, and voltage response, is implemented on the E RDE prediction horizon, and the E RDE is subsequently accumulated and real-timely optimized. Three EP approaches with different model parameter updating routes are introduced, and the predictive-adaptive energy prediction (PAEP) method combining the real-time parameter identification and the future parameter prediction offers the best potential. Based on a large-format lithium-ion battery, the performance of different E RDE calculation methods is compared under various dynamic profiles. Results imply that the EP methods provide much better accuracy than the traditional DC method, and the PAEP could reduce the E RDE error by more than 90% and guarantee the relative energy prediction error under 2%, proving as a proper choice in online E RDE prediction. The correlation of SOC estimation and E RDE calculation is then discussed to illustrate the

  7. Treatment of surfaces with low-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Frank, L., E-mail: ludek@isibrno.cz [Institute of Scientific Instruments of the CAS, v.v.i., Královopolská 147, 61264 Brno (Czech Republic); Mikmeková, E. [Institute of Scientific Instruments of the CAS, v.v.i., Královopolská 147, 61264 Brno (Czech Republic); FEI Company, Achtseweg Noord 5, 5651 GG Eindhoven (Netherlands); Lejeune, M. [LPMC – Faculte des Sciences d’Amiens, Universite de Picardie Jules Verne, 33 rue Saint Leu, 80039 Amiens Cedex 2 (France)

    2017-06-15

    Highlights: • Using proper irradiation parameters, adsorbed hydrocarbons are released from surfaces. • Slow electrons remove hydrocarbons instead of depositing carbon. • Prolonged irradiation with very slow electrons does not create defects in graphene. - Abstract: Electron-beam-induced deposition of various materials from suitable precursors has represented an established branch of nanotechnology for more than a decade. A specific alternative is carbon deposition on the basis of hydrocarbons as precursors that has been applied to grow various nanostructures including masks for subsequent technological steps. Our area of study was unintentional electron-beam-induced carbon deposition from spontaneously adsorbed hydrocarbon molecules. This process traditionally constitutes a challenge for scanning electron microscopy practice preventing one from performing any true surface studies outside an ultrahigh vacuum and without in-situ cleaning of samples, and also jeopardising other electron-optical devices such as electron beam lithographs. Here we show that when reducing the energy of irradiating electrons sufficiently, the e-beam-induced deposition can be converted to e-beam-induced release causing desorption of hydrocarbons and ultimate cleaning of surfaces in both an ultrahigh and a standard high vacuum. Using series of experiments with graphene samples, we demonstrate fundamental features of e-beam-induced desorption and present results of checks for possible radiation damage using Raman spectroscopy that led to optimisation of the electron energy for damage-free cleaning. The method of preventing carbon contamination described here paves the way for greatly enhanced surface sensitivity of imaging and substantially reduced demands on vacuum systems for nanotechnological applications.

  8. Treatment of surfaces with low-energy electrons

    Czech Academy of Sciences Publication Activity Database

    Frank, Luděk; Mikmeková, Eliška; Lejeune, M.

    2017-01-01

    Roč. 407, JUN 15 (2017), s. 105-108 ISSN 0169-4332 R&D Projects: GA TA ČR(CZ) TE01020118; GA MŠk(CZ) LO1212; GA MŠk ED0017/01/01 Institutional support: RVO:68081731 Keywords : Low- energy electrons * Electron beam induced release * Graphene * Ultimate cleaning of surfaces Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering OBOR OECD: Nano-processes (applications on nano-scale) Impact factor: 3.387, year: 2016

  9. Low-energy electron scattering from molecules, biomolecules and surfaces

    CERN Document Server

    Carsky, Petr

    2011-01-01

    Since the turn of the 21st century, the field of electron molecule collisions has undergone a renaissance. The importance of such collisions in applications from radiation chemistry to astrochemistry has flowered, and their role in industrial processes such as plasma technology and lighting are vital to the advancement of next generation devices. Furthermore, the development of the scanning tunneling microscope highlights the role of such collisions in the condensed phase, in surface processing, and in the development of nanotechnology.Low-Energy Electron Scattering from Molecules, Biomolecule

  10. Models for prediction of global solar radiation on horizontal surface ...

    African Journals Online (AJOL)

    The estimation of global solar radiation continues to play a fundamental role in solar engineering systems and applications. This paper compares various models for estimating the average monthly global solar radiation on horizontal surface for Akure, Nigeria, using solar radiation and sunshine duration data covering years ...

  11. Climate Prediction Center (CPC) Global Land Surface Air Temperature Analysis

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — A station observation-based global land monthly mean surface air temperature dataset at 0.5 0.5 latitude-longitude resolution for the period from 1948 to the present...

  12. Climate Prediction Center (CPC) Global Land Surface Air Temperature Analysis

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — A station observation-based global land monthly mean surface air temperature dataset at 0.5 x 0.5 latitude-longitude resolution for the period from 1948 to the...

  13. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    International Nuclear Information System (INIS)

    Schaefer, Bastian; Goedecker, Stefan; Alireza Ghasemi, S.; Roy, Shantanu

    2015-01-01

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods

  14. Experimental survey of the potential energy surfaces associated with fission

    International Nuclear Information System (INIS)

    Britt, H.C.

    1980-01-01

    Progress in the experimental determination of the properties of the potential energy surface associated with fission is reviewed. The importance of nuclear symmetry effects on the calculation of fission widths is demonstrated. Evidence is presented for the fragmentation of the mass-asymmetric second barrier in the thorium region and the axial asymmetric first barrier in the californium region. Detailed analyses of experimental data suggest the presence of two parallel second barriers; the normal mass-asymmetric, axial-symmetric barrier and a slightly higher mass-symmetric, axial-asymmetric barrier. Experimental barrier parameters are determined systematically and compared with calculations from various theoretical models. Techniques for expanding fission probability measurements to higher energies are discussed. (author)

  15. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland); Alireza Ghasemi, S. [Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, IR-Zanjan (Iran, Islamic Republic of); Roy, Shantanu [Computational and Systems Biology, Biozentrum, University of Basel, CH-4056 Basel (Switzerland)

    2015-01-21

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

  16. Polynomials, Riemann surfaces, and reconstructing missing-energy events

    CERN Document Server

    Gripaios, Ben; Webber, Bryan

    2011-01-01

    We consider the problem of reconstructing energies, momenta, and masses in collider events with missing energy, along with the complications introduced by combinatorial ambiguities and measurement errors. Typically, one reconstructs more than one value and we show how the wrong values may be correlated with the right ones. The problem has a natural formulation in terms of the theory of Riemann surfaces. We discuss examples including top quark decays in the Standard Model (relevant for top quark mass measurements and tests of spin correlation), cascade decays in models of new physics containing dark matter candidates, decays of third-generation leptoquarks in composite models of electroweak symmetry breaking, and Higgs boson decay into two tau leptons.

  17. Intermolecular potential energy surface and thermophysical properties of propane.

    Science.gov (United States)

    Hellmann, Robert

    2017-03-21

    A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.

  18. New Material Development for Surface Layer and Surface Technology in Tribology Science to Improve Energy Efficiency

    International Nuclear Information System (INIS)

    Ismail, R.; Tauviqirrahman, M.; Jamari; Schipper, D. J.

    2009-01-01

    This paper reviews the development of new material and surface technology in tribology and its contribution to energy efficiency. Two examples of the economic benefits, resulted from the optimum tribology in the transportation sector and the manufacturing industry are discussed. The new materials are proposed to modify the surface property by laminating the bulk material with thin layer/coating. Under a suitable condition, the thin layer on a surface can provide a combination of good wear, a low friction and corrosion resistance for the mechanical components. The innovation in layer technology results molybdenum disulfide (MoS2), diamond like carbon (DLC), cubic boron nitride (CBN) and diamond which perform satisfactory outcome. The application of the metallic coatings to carbon fibre reinforced polymer matrix composites (CFRP) has the capacity to provide considerable weight and power savings for many engineering components. The green material for lubricant and additives such as the use of sunflower oil which possesses good oxidation resistance and the use of mallee leaves as bio‐degradable solvent are used to answer the demand of the environmentally friendly material with good performance. The tribology research implementation for energy efficiency also touches the simple things around us such as: erasing the laser‐print in a paper with different abrasion techniques. For the technology in the engineering surface, the consideration for generating the suitable surface of the components in running‐in period has been discussed in order to prolong the components life and reduce the machine downtime. The conclusion, tribology can result in reducing manufacturing time, reducing the maintenance requirements, prolonging the service interval, improving durability, reliability and mechanical components life, and reducing harmful exhaust emission and waste. All of these advantages will increase the energy efficiency and the economic benefits.

  19. New Material Development for Surface Layer and Surface Technology in Tribology Science to Improve Energy Efficiency

    Science.gov (United States)

    Ismail, R.; Tauviqirrahman, M.; Jamari, Jamari; Schipper, D. J.

    2009-09-01

    This paper reviews the development of new material and surface technology in tribology and its contribution to energy efficiency. Two examples of the economic benefits, resulted from the optimum tribology in the transportation sector and the manufacturing industry are discussed. The new materials are proposed to modify the surface property by laminating the bulk material with thin layer/coating. Under a suitable condition, the thin layer on a surface can provide a combination of good wear, a low friction and corrosion resistance for the mechanical components. The innovation in layer technology results molybdenum disulfide (MoS2), diamond like carbon (DLC), cubic boron nitride (CBN) and diamond which perform satisfactory outcome. The application of the metallic coatings to carbon fibre reinforced polymer matrix composites (CFRP) has the capacity to provide considerable weight and power savings for many engineering components. The green material for lubricant and additives such as the use of sunflower oil which possesses good oxidation resistance and the use of mallee leaves as bio-degradable solvent are used to answer the demand of the environmentally friendly material with good performance. The tribology research implementation for energy efficiency also touches the simple things around us such as: erasing the laser-print in a paper with different abrasion techniques. For the technology in the engineering surface, the consideration for generating the suitable surface of the components in running-in period has been discussed in order to prolong the components life and reduce the machine downtime. The conclusion, tribology can result in reducing manufacturing time, reducing the maintenance requirements, prolonging the service interval, improving durability, reliability and mechanical components life, and reducing harmful exhaust emission and waste. All of these advantages will increase the energy efficiency and the economic benefits.

  20. Predicting the water-drop energy required to breakdown dry soil aggregates

    International Nuclear Information System (INIS)

    Mbagwu, J.S.C.; Bazzoffi, P.

    1995-04-01

    The raindrop energy required to breakdown dry soil aggregates is an index of structural stability which has been found very useful in modelling soil erosion process and in evaluating the suitability of tillage implements for different soils. The aim of this research was to develop and validate a model for predicting the specific water-drop energy required to breakdown aggregates (D) as influenced by soil properties. Air-dry aggregates (2-4 mm in diameter), collected from 15 surface (0-20 cm) soils in north central Italy were used for this study. The actual and natural log-transformed D values were regressed on the soil properties. Clay content, wilting point moisture content (WP) and percent water-stable aggregates (WSA) > 2.0 mm were good predictors of D. Empirical models developed from either clay content or WP predicted D in 70% of the test soils whereas the model developed from WSA > 2.0 mm predicted D in 90% of the test soils. The correlation coefficients (r) between measured and predicted D were 0.961, 0.963 and 0.997 respectively, for models developed from clay, WP and WSA > 2.0 mm. The validity of these models need to be tested on other soils with a wider variation in properties than those used to developed the models. (author). 42 refs, 5 tabs

  1. Theoretical prediction of the energy stability of graphene nanoblisters

    Science.gov (United States)

    Glukhova, O. E.; Slepchenkov, M. M.; Barkov, P. V.

    2018-04-01

    The paper presents the results of a theoretical prediction of the energy stability of graphene nanoblisters with various geometrical parameters. As a criterion for the evaluation of the stability of investigated carbon objects we propose to consider the value of local stress of the nanoblister atomic grid. Numerical evaluation of stresses experienced by atoms of the graphene blister framework was carried out by means of an original method for calculation of local stresses that is based on energy approach. Atomistic models of graphene nanoblisters corresponding to the natural experiment data were built for the first time in this work. New physical regularities of the influence of topology on the thermodynamic stability of nanoblisters were established as a result of the analysis of the numerical experiment data. We built the distribution of local stresses for graphene blister structures, whose atomic grid contains a variety of structural defects. We have shown how the concentration and location of defects affect the picture of the distribution of the maximum stresses experienced by the atoms of the nanoblisters.

  2. The Global Energy Balance Archive (GEBA) version 2017: a database for worldwide measured surface energy fluxes

    Science.gov (United States)

    Wild, Martin; Ohmura, Atsumu; Schär, Christoph; Müller, Guido; Folini, Doris; Schwarz, Matthias; Zyta Hakuba, Maria; Sanchez-Lorenzo, Arturo

    2017-08-01

    The Global Energy Balance Archive (GEBA) is a database for the central storage of the worldwide measured energy fluxes at the Earth's surface, maintained at ETH Zurich (Switzerland). This paper documents the status of the GEBA version 2017 dataset, presents the new web interface and user access, and reviews the scientific impact that GEBA data had in various applications. GEBA has continuously been expanded and updated and contains in its 2017 version around 500 000 monthly mean entries of various surface energy balance components measured at 2500 locations. The database contains observations from 15 surface energy flux components, with the most widely measured quantity available in GEBA being the shortwave radiation incident at the Earth's surface (global radiation). Many of the historic records extend over several decades. GEBA contains monthly data from a variety of sources, namely from the World Radiation Data Centre (WRDC) in St. Petersburg, from national weather services, from different research networks (BSRN, ARM, SURFRAD), from peer-reviewed publications, project and data reports, and from personal communications. Quality checks are applied to test for gross errors in the dataset. GEBA has played a key role in various research applications, such as in the quantification of the global energy balance, in the discussion of the anomalous atmospheric shortwave absorption, and in the detection of multi-decadal variations in global radiation, known as global dimming and brightening. GEBA is further extensively used for the evaluation of climate models and satellite-derived surface flux products. On a more applied level, GEBA provides the basis for engineering applications in the context of solar power generation, water management, agricultural production and tourism. GEBA is publicly accessible through the internet via http://www.geba.ethz.ch. Supplementary data are available at https://doi.org/10.1594/PANGAEA.873078.

  3. Analysis of the free-energy surface of proteins from reversible folding simulations.

    Directory of Open Access Journals (Sweden)

    Lucy R Allen

    2009-07-01

    Full Text Available 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.

  4. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

    Science.gov (United States)

    Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

    2018-04-10

    We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

  5. High Predictive Skill of Global Surface Temperature a Year Ahead

    Science.gov (United States)

    Folland, C. K.; Colman, A.; Kennedy, J. J.; Knight, J.; Parker, D. E.; Stott, P.; Smith, D. M.; Boucher, O.

    2011-12-01

    We discuss the high skill of real-time forecasts of global surface temperature a year ahead issued by the UK Met Office, and their scientific background. Although this is a forecasting and not a formal attribution study, we show that the main instrumental global annual surface temperature data sets since 1891 are structured consistently with a set of five physical forcing factors except during and just after the second World War. Reconstructions use a multiple application of cross validated linear regression to minimise artificial skill allowing time-varying uncertainties in the contribution of each forcing factor to global temperature to be assessed. Mean cross validated reconstructions for the data sets have total correlations in the range 0.93-0.95,interannual correlations in the range 0.72-0.75 and root mean squared errors near 0.06oC, consistent with observational uncertainties.Three transient runs of the HadCM3 coupled model for 1888-2002 demonstrate quite similar reconstruction skill from similar forcing factors defined appropriately for the model, showing that skilful use of our technique is not confined to observations. The observed reconstructions show that the Atlantic Multidecadal Oscillation (AMO) likely contributed to the re-commencement of global warming between 1976 and 2010 and to global cooling observed immediately beforehand in 1965-1976. The slowing of global warming in the last decade is likely to be largely due to a phase-delayed response to the downturn in the solar cycle since 2001-2, with no net ENSO contribution. The much reduced trend in 2001-10 is similar in size to other weak decadal temperature trends observed since global warming resumed in the 1970s. The causes of variations in decadal trends can be mostly explained by variations in the strength of the forcing factors. Eleven real-time forecasts of global mean surface temperature for the year ahead for 2000-2010, based on broadly similar methods, provide an independent test of the

  6. Downscaling Satellite Land Surface Temperatures in Urban Regions for Surface Energy Balance Study and Heat Index Development

    Science.gov (United States)

    Norouzi, H.; Bah, A.; Prakash, S.; Nouri, N.; Blake, R.

    2017-12-01

    A great percentage of the world's population reside in urban areas that are exposed to the threats of global and regional climate changes and associated extreme weather events. Among them, urban heat islands have significant health and economic impacts due to higher thermal gradients of impermeable surfaces in urban regions compared to their surrounding rural areas. Therefore, accurate characterization of the surface energy balance in urban regions are required to predict these extreme events. High spatial resolution Land surface temperature (LST) in the scale of street level in the cities can provide wealth of information to study surface energy balance and eventually providing a reliable heat index. In this study, we estimate high-resolution LST maps using combination of LandSat 8 and infrared based satellite products such as Moderate Resolution Imaging Spectroradiometer (MODIS) and newly launched Geostationary Operational Environmental Satellite-R Series (GOES-R). Landsat 8 provides higher spatial resolution (30 m) estimates of skin temperature every 16 days. However, MODIS and GOES-R have lower spatial resolution (1km and 4km respectively) with much higher temporal resolution. Several statistical downscaling methods were investigated to provide high spatiotemporal LST maps in urban regions. The results reveal that statistical methods such as Principal Component Analysis (PCA) can provide reliable estimations of LST downscaling with 2K accuracy. Other methods also were tried including aggregating (up-scaling) the high-resolution data to a coarse one to examine the limitations and to build the model. Additionally, we deployed flux towers over distinct materials such as concrete, asphalt, and rooftops in New York City to monitor the sensible and latent heat fluxes through eddy covariance method. To account for the incoming and outgoing radiation, a 4-component radiometer is used that can observe both incoming and outgoing longwave and shortwave radiation. This

  7. Forces on nuclei moving on autoionizing molecular potential energy surfaces.

    Science.gov (United States)

    Moiseyev, Nimrod

    2017-01-14

    Autoionization of molecular systems occurs in diatomic molecules and in small biochemical systems. Quantum chemistry packages enable calculation of complex potential energy surfaces (CPESs). The imaginary part of the CPES is associated with the autoionization decay rate, which is a function of the molecular structure. Molecular dynamics simulations, within the framework of the Born-Oppenheimer approximation, require the definition of a force field. The ability to calculate the forces on the nuclei in bio-systems when autoionization takes place seems to rely on an understanding of radiative damages in RNA and DNA arising from the release of slow moving electrons which have long de Broglie wavelengths. This work addresses calculation of the real forces on the nuclei moving on the CPES. By using the transformation of the time-dependent Schrödinger equation, previously used by Madelung, we proved that the classical forces on nuclei moving on the CPES correlated with the gradient of the real part of the CPES. It was proved that the force on the nuclei of the metastable molecules is time independent although the probability to detect metastable molecules exponentially decays. The classical force is obtained from the transformed Schrödinger equation when ℏ=0 and the Schrödinger equation is reduced to the classical (Newtonian) equations of motion. The forces on the nuclei regardless on what potential energy surface they move (parent CPES or product real PESs) vary in time due to the autoionization process.

  8. An Energy Conservation Approach to Adsorbate-Induced Surface Stress and the Extraction of Binding Energy Using Nanomechanics

    Energy Technology Data Exchange (ETDEWEB)

    Pinnaduwage, Lal A [ORNL; Boiadjiev, Vassil I [ORNL; Fernando, G. W. [University of Connecticut, Storrs; Hawk, J. E. [Oak Ridge National Laboratory (ORNL); Wijewardhana, L.C. R. [University of Cincinnati; Gehl, Anthony C [ORNL

    2008-01-01

    Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.

  9. Surface Energy and Mass Balance Model for Greenland Ice Sheet and Future Projections

    Science.gov (United States)

    Liu, Xiaojian

    The Greenland Ice Sheet contains nearly 3 million cubic kilometers of glacial ice. If the entire ice sheet completely melted, sea level would raise by nearly 7 meters. There is thus considerable interest in monitoring the mass balance of the Greenland Ice Sheet. Each year, the ice sheet gains ice from snowfall and loses ice through iceberg calving and surface melting. In this thesis, we develop, validate and apply a physics based numerical model to estimate current and future surface mass balance of the Greenland Ice Sheet. The numerical model consists of a coupled surface energy balance and englacial model that is simple enough that it can be used for long time scale model runs, but unlike previous empirical parameterizations, has a physical basis. The surface energy balance model predicts ice sheet surface temperature and melt production. The englacial model predicts the evolution of temperature and meltwater within the ice sheet. These two models can be combined with estimates of precipitation (snowfall) to estimate the mass balance over the Greenland Ice Sheet. We first compare model performance with in-situ observations to demonstrate that the model works well. We next evaluate how predictions are degraded when we statistically downscale global climate data. We find that a simple, nearest neighbor interpolation scheme with a lapse rate correction is able to adequately reproduce melt patterns on the Greenland Ice Sheet. These results are comparable to those obtained using empirical Positive Degree Day (PDD) methods. Having validated the model, we next drove the ice sheet model using the suite of atmospheric model runs available through the CMIP5 atmospheric model inter-comparison, which in turn built upon the RCP 8.5 (business as usual) scenarios. From this exercise we predict how much surface melt production will increase in the coming century. This results in 4-10 cm sea level equivalent, depending on the CMIP5 models. Finally, we try to bound melt water

  10. Positronium formation at surfaces and studies towards the production of low energy antihydrogen

    Science.gov (United States)

    Cassidy, David Barry

    A magnetically guided slow positron beam has been used to measure positronium formation fractions via spectroscopy of annihilation radiation. Positrons with energies in the range 0-3 keV were implanted into tungsten, copper, magnesium oxide powder and silica aerogel targets at room temperature and at cryogenic temperatures ( 30 K). This was done with and without nitrogen gas condensed on the surface of these materials. The resulting gamma rays were detected by a CsI detector and an associated PC-based spectroscopy system. In most cases studied the measured energy dependence of the positronium fractions was consistent with previous similar work, however, anomalous behaviour was found in some of the data when gas was condensed on metal surfaces. Using the same positron beam initial measurements of positronium energy distributions have been made. This was accomplished using a HPGe detector to measure the Doppler shift of the energy' of the positronium annihilation radiation. This novel technique has not yet been refined and estimates of its potential are reported. A Monte Carlo simulation of the reaction to form antihydrogen by positronium impact upon antiprotons has been undertaken. Total and differential cross sections have been utilised as input to the simulation which models the conditions foreseen in planned antihydrogen formation experiments using antiprotons and positrons held in Penning traps. Thus, predictions of antihydrogen production rates, angular distributions and the variation of the mean antihydrogen temperature as a function of the incident positronium energy have been made.

  11. Low-energy particle treatment of GaAs surface

    International Nuclear Information System (INIS)

    Pincik, E.; Ivanco, J.; Brunner, R.; Jergel, M.; Falcony, C.; Ortega, L.; Kucera, J. M.

    2002-01-01

    The paper presents results of a complex study of surface properties of high-doped (2x10 18 cm -3 ) and semi-insulating GaAs after an interaction with the particles coming from low-energy ion sources such as RF plasma and ion beams. The virgin samples were mechano-chemically polished liquid-encapsulated Czochralski-grown GaAs (100) oriented wafers. The crystals were mounted on the grounded electrode (holder). The mixture Ar+H 2 as well as O 2 and CF 4 were used as working gases: In addition, a combination of two different in-situ exposures was applied, such as e.g. hydrogen and oxygen. Structural, electrical and optical properties of the exposed surfaces were investigated using X-ray diffraction at grazing incidence, quasi-static and high-frequency C-V curve measurements, deep-level transient spectroscopy, photo-reflectance, and photoluminescence. Plasma and ion beam exposures were performed in a commercial RF capacitively coupled plasma equipment SECON XPL-200P and a commercial LPAI device, respectively. The evolution of surface properties as a function of the pressure of working gas and the duration of exposure was observed. (Authors)

  12. Body surface area prediction in normal, hypermuscular, and obese mice.

    Science.gov (United States)

    Cheung, Michael C; Spalding, Paul B; Gutierrez, Juan C; Balkan, Wayne; Namias, Nicholas; Koniaris, Leonidas G; Zimmers, Teresa A

    2009-05-15

    Accurate determination of body surface area (BSA) in experimental animals is essential for modeling effects of burn injury or drug metabolism. Two-dimensional surface area is related to three-dimensional body volume, which in turn can be estimated from body mass. The Meeh equation relates body surface area to the two-thirds power of body mass, through a constant, k, which must be determined empirically by species and size. We found older values of k overestimated BSA in certain mice; thus we determined empirically k for various strains of normal, obese, and hypermuscular mice. BSA was computed from digitally scanned pelts and nonlinear regression analysis was used to determine the best-fit k. The empirically determined k for C57BL/6J mice of 9.82 was not significantly different from other inbred and outbred mouse strains of normal body composition. However, mean k of the nearly spheroid, obese lepr(db/db) mice (k = 8.29) was significantly lower than for normals, as were values for dumbbell-shaped, hypermuscular mice with either targeted deletion of the myostatin gene (Mstn) (k = 8.48) or with skeletal muscle specific expression of a dominant negative myostatin receptor (Acvr2b) (k = 8.80). Hypermuscular and obese mice differ substantially from normals in shape and density, resulting in considerably altered k values. This suggests Meeh constants should be determined empirically for animals of altered body composition. Use of these new, improved Meeh constants will allow greater accuracy in experimental models of burn injury and pharmacokinetics.

  13. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  14. Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces.

    Science.gov (United States)

    Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B

    2013-05-16

    Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.

  15. Physical origin of photonic energy gaps in the propagation of surface plasmons on gratings

    International Nuclear Information System (INIS)

    Barnes, W.L.; Preist, T.W.; Kitson, S.C.; Sambles, J.R.

    1996-01-01

    We present an analytic model to describe the existence of photonic energy gaps in the propagation of surface plasmon polaritons on corrugated surfaces. We concentrate on elucidating the physical origin of the band gap, and accordingly we place strong emphasis on the physical reasoning and assumptions that we use. Our model is designed to give direct access to expressions for the electromagnetic field and surface charge distributions associated with modes at the band edges, thus allowing their physical character to be easily appreciated. Having established why a band gap occurs we then find expressions for the central position and width of the gap. We compare the results of our model for the gap width with those already in the literature, and find excellent agreement. Our results for the central position of the gap, notably the prediction that it should fall as the corrugation amplitude rises, contradicts one prediction made in the literature. We also reexamine the comparisons made in the literature between experiment and theory for the gap width, and find them inadequate because the theories have been compared to inappropriate experimental data. Consequently we present our own recent experimental data, enabling us to validate our theoretical results, in particular confirming our prediction that the central position of the gap falls as the corrugation amplitude is increased. The limitations of our model are discussed, as well as possible extensions and areas for future research. copyright 1996 The American Physical Society

  16. Nanoscale control of energy and matter in plasma-surface interactions: towards energy-efficient nanotech

    Science.gov (United States)

    Ostrikov, Kostya

    2010-11-01

    This presentation focuses on the plasma issues related to the solution of the grand challenge of directing energy and matter at nanoscales. This ability is critical for the renewable energy and energy-efficient technologies for sustainable future development. It will be discussed how to use environmentally and human health benign non-equilibrium plasma-solid systems and control the elementary processes of plasma-surface interactions to direct the fluxes of energy and matter at multiple temporal and spatial scales. In turn, this makes it possible to achieve the deterministic synthesis of self- organised arrays of metastable nanostructures in the size range beyond the reach of the present-day nanofabrication. Such structures have tantalising prospects to enhance performance of nanomaterials in virtually any area of human activity yet remain almost inaccessible because the Nature's energy minimisation rules allow only a small number of stable equilibrium states. By using precisely controlled and kinetically fast nanoscale transfer of energy and matter under non-equilibrium conditions and harnessing numerous plasma- specific controls of species creation, delivery to the surface, nucleation and large-scale self-organisation of nuclei and nanostructures, the arrays of metastable nanostructures can be created, arranged, stabilised, and further processed to meet the specific requirements of the envisaged applications. These approaches will eventually lead to faster, unprecedentedly- clean, human-health-friendly, and energy-efficient nanoscale synthesis and processing technologies for the next-generation renewable energy and light sources, biomedical devices, information and communication systems, as well as advanced functional materials for applications ranging from basic food, water, health and clean environment needs to national security and space missions.

  17. Surface layer scintillometry for estimating the sensible heat flux component of the surface energy balance

    Directory of Open Access Journals (Sweden)

    M. J. Savage

    2010-01-01

    Full Text Available The relatively recently developed scintillometry method, with a focus on the dual-beam surface layer scintillometer (SLS, allows boundary layer atmospheric turbulence, surface sensible heat and momentum flux to be estimated in real-time. Much of the previous research using the scintillometer method has involved the large aperture scintillometer method, with only a few studies using the SLS method. The SLS method has been mainly used by agrometeorologists, hydrologists and micrometeorologists for atmospheric stability and surface energy balance studies to obtain estimates of sensible heat from which evaporation estimates representing areas of one hectare or larger are possible. Other applications include the use of the SLS method in obtaining crucial input parameters for atmospheric dispersion and turbulence models. The SLS method relies upon optical scintillation of a horizontal laser beam between transmitter and receiver for a separation distance typically between 50 and 250 m caused by refractive index inhomogeneities in the atmosphere that arise from turbulence fluctuations in air temperature and to a much lesser extent the fluctuations in water vapour pressure. Measurements of SLS beam transmission allow turbulence of the atmosphere to be determined, from which sub-hourly, real-time and in situ path-weighted fluxes of sensible heat and momentum may be calculated by application of the Monin-Obukhov similarity theory. Unlike the eddy covariance (EC method for which corrections for flow distortion and coordinate rotation are applied, no corrections to the SLS measurements, apart from a correction for water vapour pressure, are applied. Also, path-weighted SLS estimates over the propagation path are obtained. The SLS method also offers high temporal measurement resolution and usually greater spatial coverage compared to EC, Bowen ratio energy balance, surface renewal and other sensible heat measurement methods. Applying the shortened surface

  18. Prediction of Industrial Electric Energy Consumption in Anhui Province Based on GA-BP Neural Network

    Science.gov (United States)

    Zhang, Jiajing; Yin, Guodong; Ni, Youcong; Chen, Jinlan

    2018-01-01

    In order to improve the prediction accuracy of industrial electrical energy consumption, a prediction model of industrial electrical energy consumption was proposed based on genetic algorithm and neural network. The model use genetic algorithm to optimize the weights and thresholds of BP neural network, and the model is used to predict the energy consumption of industrial power in Anhui Province, to improve the prediction accuracy of industrial electric energy consumption in Anhui province. By comparing experiment of GA-BP prediction model and BP neural network model, the GA-BP model is more accurate with smaller number of neurons in the hidden layer.

  19. Development of an aerodyanmic theory capable of predicting surface loads on slender wings with vortex flow

    Science.gov (United States)

    Gloss, B. B.; Johnson, F. T.

    1976-01-01

    The Boeing Commercial Airplane Company developed an inviscid three-dimensional lifting surface method that shows promise in being able to accurately predict loads, subsonic and supersonic, on wings with leading-edge separation and reattachment.

  20. High-resolution electron-energy-loss spectroscopy studies of clean and hydrogen-covered tungsten (100) surfaces

    International Nuclear Information System (INIS)

    Woods, J.P.

    1986-01-01

    High-resolution (10-meV FWHM) low-energy (≤ 100eV) electrons are scattered from the tungsten (100) surface. Electron-energy-loss spectroscopy (EELS) selection rules are utilized to identify vibrational modes of the surface tungsten atoms. A 36-meV mode is measured on the c(2 X 2) thermally reconstructed surface and is modeled as an overtone of the 18-meV mode at M in the surface Brillouin zone. The superstructure of the reconstructed surface allows this mode to be observed in specular scattering. The surface tungsten atoms return to their bulk lateral positions with saturated hydrogen (β 1 phase) adsorption; and a 26-meV mode identified is due to the perpendicular vibration of the surface tungsten layers. The clean-room temperature surface does not display either low-energy vibrations and the surface is modeled as disordered. The three β 1 phase hydrogen vibrations are observed and a new vibration at 118 meV is identified. The 118-meV cross section displays characteristics of a parallel mode, but calculations show this assignment to be erroneous. There are two hydrogen atoms for each surface tungsten atom in the β 1 phase, and lattice-dynamical calculations show that the 118-meV mode is due to a hydrogen-zone edge vibration. The predicted breakdown of the parallel hydrogen vibration selection rule was not observed

  1. Making waves: Kinetic processes controlling surface evolution during low energy ion sputtering

    International Nuclear Information System (INIS)

    Chan, W.L.; Chason, Eric

    2007-01-01

    When collimated beams of low energy ions are used to bombard materials, the surface often develops a periodic pattern or ''ripple'' structure. Different types of patterns are observed to develop under different conditions, with characteristic features that depend on the substrate material, the ion beam parameters, and the processing conditions. Because the patterns develop spontaneously, without applying any external mask or template, their formation is the expression of a dynamic balance among fundamental surface kinetic processes, e.g., erosion of material from the surface, ion-induced defect creation, and defect-mediated evolution of the surface morphology. In recent years, a comprehensive picture of the different kinetic mechanisms that control the different types of patterns that form has begun to emerge. In this article, we provide a review of different mechanisms that have been proposed and how they fit together in terms of the kinetic regimes in which they dominate. These are grouped into regions of behavior dominated by the directionality of the ion beam, the crystallinity of the surface, the barriers to surface roughening, and nonlinear effects. In sections devoted to each type of behavior, we relate experimental observations of patterning in these regimes to predictions of continuum models and to computer simulations. A comparison between theory and experiment is used to highlight strengths and weaknesses in our understanding. We also discuss the patterning behavior that falls outside the scope of the current understanding and opportunities for advancement

  2. Binding Ligand Prediction for Proteins Using Partial Matching of Local Surface Patches

    Directory of Open Access Journals (Sweden)

    Lee Sael

    2010-12-01

    Full Text Available Functional elucidation of uncharacterized protein structures is an important task in bioinformatics. We report our new approach for structure-based function prediction which captures local surface features of ligand binding pockets. Function of proteins, specifically, binding ligands of proteins, can be predicted by finding similar local surface regions of known proteins. To enable partial comparison of binding sites in proteins, a weighted bipartite matching algorithm is used to match pairs of surface patches. The surface patches are encoded with the 3D Zernike descriptors. Unlike the existing methods which compare global characteristics of the protein fold or the global pocket shape, the local surface patch method can find functional similarity between non-homologous proteins and binding pockets for flexible ligand molecules. The proposed method improves prediction results over global pocket shape-based method which was previously developed by our group.

  3. Binding ligand prediction for proteins using partial matching of local surface patches.

    Science.gov (United States)

    Sael, Lee; Kihara, Daisuke

    2010-01-01

    Functional elucidation of uncharacterized protein structures is an important task in bioinformatics. We report our new approach for structure-based function prediction which captures local surface features of ligand binding pockets. Function of proteins, specifically, binding ligands of proteins, can be predicted by finding similar local surface regions of known proteins. To enable partial comparison of binding sites in proteins, a weighted bipartite matching algorithm is used to match pairs of surface patches. The surface patches are encoded with the 3D Zernike descriptors. Unlike the existing methods which compare global characteristics of the protein fold or the global pocket shape, the local surface patch method can find functional similarity between non-homologous proteins and binding pockets for flexible ligand molecules. The proposed method improves prediction results over global pocket shape-based method which was previously developed by our group.

  4. AN ARTIFICIAL INTELLIGENCE APPROACH FOR THE PREDICTION OF SURFACE ROUGHNESS IN CO2 LASER CUTTING

    Directory of Open Access Journals (Sweden)

    MILOŠ MADIĆ

    2012-12-01

    Full Text Available In laser cutting, the cut quality is of great importance. Multiple non-linear effects of process parameters and their interactions make very difficult to predict cut quality. In this paper, artificial intelligence (AI approach was applied to predict the surface roughness in CO2 laser cutting. To this aim, artificial neural network (ANN model of surface roughness was developed in terms of cutting speed, laser power and assist gas pressure. The experimental results obtained from Taguchi’s L25 orthogonal array were used to develop ANN model. The ANN mathematical model of surface roughness was expressed as explicit nonlinear function of the selected input parameters. Statistical results indicate that the ANN model can predict the surface roughness with good accuracy. It was showed that ANNs may be used as a good alternative in analyzing the effects of cutting parameters on the surface roughness.

  5. Direct Measurement of the Surface Energy of Bimetallic Nanoparticles: Evidence of Vegard's Rulelike Dependence.

    Science.gov (United States)

    Chmielewski, Adrian; Nelayah, Jaysen; Amara, Hakim; Creuze, Jérôme; Alloyeau, Damien; Wang, Guillaume; Ricolleau, Christian

    2018-01-12

    We use in situ transmission electron microscopy to monitor in real time the evaporation of gold, copper, and bimetallic copper-gold nanoparticles at high temperature. Besides, we extend the Kelvin equation to two-component systems to predict the evaporation rates of spherical liquid mono- and bimetallic nanoparticles. By linking this macroscopic model to experimental TEM data, we determine the surface energies of pure gold, pure copper, Cu_{50}Au_{50}, and Cu_{25}Au_{75} nanoparticles in the liquid state. Our model suggests that the surface energy varies linearly with the composition in the liquid Cu-Au nanoalloy; i.e., it follows a Vegard's rulelike dependence. To get atomic-scale insights into the thermodynamic properties of Cu-Au alloys on the whole composition range, we perform Monte Carlo simulations employing N-body interatomic potentials. These simulations at a microscopic level confirm the Vegard's rulelike behavior of the surface energy obtained from experiments combined with macroscopic modeling.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wharton, Sonia [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Simpson, Matthew [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Osuna, Jessica [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Newman, Jennifer [National Renewable Energy Lab. (NREL), Golden, CO (United States); Biraud, Sebastien [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2016-05-01

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

  7. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...

  8. Nuclear momentum distribution and potential energy surface in hexagonal ice

    Science.gov (United States)

    Lin, Lin; Morrone, Joseph; Car, Roberto; Parrinello, Michele

    2011-03-01

    The proton momentum distribution in ice Ih has been recently measured by deep inelastic neutron scattering and calculated from open path integral Car-Parrinello simulation. Here we report a detailed investigation of the relation between momentum distribution and potential energy surface based on both experiment and simulation results. The potential experienced by the proton is largely harmonic and characterized by 3 principal frequencies, which can be associated to weighted averages of phonon frequencies via lattice dynamics calculations. This approach also allows us to examine the importance of quantum effects on the dynamics of the oxygen nuclei close to the melting temperature. Finally we quantify the anharmonicity that is present in the potential acting on the protons. This work is supported by NSF and by DOE.

  9. The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

    Science.gov (United States)

    Nguyen, Duc; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Girolami, Gregory S.; Lyding, Joseph; Gruebele, Martin

    2014-11-01

    Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB2 glass surface, two-state hopping of 1-2 nm diameter cooperatively rearranging regions or "clusters" occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how "mixed" features can show up in surface dynamics of glasses.

  10. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  11. The puckering free-energy surface of proline

    Directory of Open Access Journals (Sweden)

    Di Wu

    2013-03-01

    Full Text Available Proline has two preferred puckering states, which are often characterized by the pseudorotation phase angle and amplitude. Although proline's five endocyclic torsion angles can be utilized to calculate the phase angle and amplitude, it is not clear if there is any direct correlation between each torsion angle and the proline-puckering pathway. Here we have designed five proline puckering pathways utilizing each torsion angle χj (j = 1∼5 as the reaction coordinate. By examining the free-energy surfaces of the five puckering pathways, we find they can be categorized into two groups. The χ2 pathway (χ2 is about the Cβ—Cγ bond is especially meaningful in describing proline puckering: it changes linearly with the puckering amplitude and symmetrically with the phase angle. Our results show that this conclusion applies to both trans and cis proline conformations. We have also analyzed the correlations of proline puckering and its backbone torsion angles ϕ and ψ. We show proline has preferred puckering states at the specific regions of ϕ, ψ angles. Interestingly, the shapes of ψ-χ2 free-energy surfaces are similar among the trans proline in water, cis proline in water and cis proline in the gas phase, but they differ substantially from that of the trans proline in the gas phase. Our calculations are conducted using molecular simulations; we also verify our results using the proline conformations selected from the Protein Data Bank. In addition, we have compared our results with those calculated by the quantum mechanical methods.

  12. Energy Prediction versus Energy Performance of Green Buildings in Malaysia. Comparison of Predicted and Operational Measurement of GBI Certified Green Office in Kuala Lumpur

    Directory of Open Access Journals (Sweden)

    Zaid Suzaini M

    2016-01-01

    Full Text Available Forward from the sustainability agenda of Brundtland in 1987 and the increasing demand for energy efficient buildings, the building industry has taken steps in meeting the challenge of reducing its environmental impact. Initiatives such as ‘green’ or ‘sustainable’ design have been at the forefront of architecture, while green assessment tools have been used to predict the energy performance of building during its operational phase. However, there is still a significant hap between predicted or simulated energy measurements compared to actual operational energy consumption, or is more commonly referred as the ‘performance gap’. This paper tries to bridge this gap by comparing measured operational energy consumption of a Green Building Index (GBI certified office building in Kuala Lumpur, with its predicted energy rating qualification.

  13. Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

    International Nuclear Information System (INIS)

    Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

    2004-01-01

    We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

  14. Experimental High-Resolution Land Surface Prediction System for the Vancouver 2010 Winter Olympic Games

    Science.gov (United States)

    Belair, S.; Bernier, N.; Tong, L.; Mailhot, J.

    2008-05-01

    The 2010 Winter Olympic and Paralympic Games will take place in Vancouver, Canada, from 12 to 28 February 2010 and from 12 to 21 March 2010, respectively. In order to provide the best possible guidance achievable with current state-of-the-art science and technology, Environment Canada is currently setting up an experimental numerical prediction system for these special events. This system consists of a 1-km limited-area atmospheric model that will be integrated for 16h, twice a day, with improved microphysics compared with the system currently operational at the Canadian Meteorological Centre. In addition, several new and original tools will be used to adapt and refine predictions near and at the surface. Very high-resolution two-dimensional surface systems, with 100-m and 20-m grid size, will cover the Vancouver Olympic area. Using adaptation methods to improve the forcing from the lower-resolution atmospheric models, these 2D surface models better represent surface processes, and thus lead to better predictions of snow conditions and near-surface air temperature. Based on a similar strategy, a single-point model will be implemented to better predict surface characteristics at each station of an observing network especially installed for the 2010 events. The main advantage of this single-point system is that surface observations are used as forcing for the land surface models, and can even be assimilated (although this is not expected in the first version of this new tool) to improve initial conditions of surface variables such as snow depth and surface temperatures. Another adaptation tool, based on 2D stationnary solutions of a simple dynamical system, will be used to produce near-surface winds on the 100-m grid, coherent with the high- resolution orography. The configuration of the experimental numerical prediction system will be presented at the conference, together with preliminary results for winter 2007-2008.

  15. A metamaterial electromagnetic energy rectifying surface with high harvesting efficiency

    Directory of Open Access Journals (Sweden)

    Xin Duan

    2016-12-01

    Full Text Available A novel metamaterial rectifying surface (MRS for electromagnetic energy capture and rectification with high harvesting efficiency is presented. It is fabricated on a three-layer printed circuit board, which comprises an array of periodic metamaterial particles in the shape of mirrored split rings, a metal ground, and integrated rectifiers employing Schottky diodes. Perfect impedance matching is engineered at two interfaces, i.e. one between free space and the surface, and the other between the metamaterial particles and the rectifiers, which are connected through optimally positioned vias. Therefore, the incident electromagnetic power is captured with almost no reflection by the metamaterial particles, then channeled maximally to the rectifiers, and finally converted to direct current efficiently. Moreover, the rectifiers are behind the metal ground, avoiding the disturbance of high power incident electromagnetic waves. Such a MRS working at 2.45 GHz is designed, manufactured and measured, achieving a harvesting efficiency up to 66.9% under an incident power density of 5 mW/cm2, compared with a simulated efficiency of 72.9%. This high harvesting efficiency makes the proposed MRS an effective receiving device in practical microwave power transmission applications.

  16. A metamaterial electromagnetic energy rectifying surface with high harvesting efficiency

    Science.gov (United States)

    Duan, Xin; Chen, Xing; Zhou, Lin

    2016-12-01

    A novel metamaterial rectifying surface (MRS) for electromagnetic energy capture and rectification with high harvesting efficiency is presented. It is fabricated on a three-layer printed circuit board, which comprises an array of periodic metamaterial particles in the shape of mirrored split rings, a metal ground, and integrated rectifiers employing Schottky diodes. Perfect impedance matching is engineered at two interfaces, i.e. one between free space and the surface, and the other between the metamaterial particles and the rectifiers, which are connected through optimally positioned vias. Therefore, the incident electromagnetic power is captured with almost no reflection by the metamaterial particles, then channeled maximally to the rectifiers, and finally converted to direct current efficiently. Moreover, the rectifiers are behind the metal ground, avoiding the disturbance of high power incident electromagnetic waves. Such a MRS working at 2.45 GHz is designed, manufactured and measured, achieving a harvesting efficiency up to 66.9% under an incident power density of 5 mW/cm2, compared with a simulated efficiency of 72.9%. This high harvesting efficiency makes the proposed MRS an effective receiving device in practical microwave power transmission applications.

  17. Quasilocal energy and surface geometry of Kerr spacetime

    Science.gov (United States)

    Yu, Chengjie; Liu, Jian-Liang

    2017-04-01

    We study the quasilocal energy (QLE) and the surface geometry for Kerr spacetime in the Boyer-Lindquist coordinates without taking the slow rotation approximation. We also consider in the region r ≤2 m , which is inside the ergosphere. For a certain region, r >rk(a ) , the Gaussian curvature of the surface with constant t , r is positive, and for r >√{3 }a the critical value of the QLE is positive. We found that the three curves: the outer horizon r =r+(a ), r =rk(a ) and r =√{3 }a intersect at the point a =√{3 }m /2 , which is the limit for the horizon to be isometrically embedded into R3. The numerical result indicates that the Kerr QLE is monotonically decreasing to the ADM m from the region inside the ergosphere to large r . Based on the second law of black hole dynamics, the QLE is increasing with respect to the irreducible mass Mir. From the results of Chen-Wang-Yau, we conclude that in a certain region, r >rh(a ), the critical value of the Kerr QLE is a global minimum.

  18. Critical insight into the influence of the potential energy surface on fission dynamics

    International Nuclear Information System (INIS)

    Mazurek, K.; Schmitt, C.; Wieleczko, J. P.; Ademard, G.; Nadtochy, P. N.

    2011-01-01

    The present work is dedicated to a careful investigation of the influence of the potential energy surface on the fission process. The time evolution of nuclei at high excitation energy and angular momentum is studied by means of three-dimensional Langevin calculations performed for two different parametrizations of the macroscopic potential: the Finite Range Liquid Drop Model (FRLDM) and the Lublin-Strasbourg Drop (LSD) prescription. Depending on the mass of the system, the topology of the potential throughout the deformation space of interest in fission is observed to noticeably differ within these two approaches, due to the treatment of curvature effects. When utilized in the dynamical calculation as the driving potential, the FRLDM and LSD models yield similar results in the heavy-mass region, whereas the predictions can be strongly dependent on the Potential Energy Surface (PES) for medium-mass nuclei. In particular, the mass, charge, and total kinetic energy distributions of the fission fragments are found to be narrower with the LSD prescription. The influence of critical model parameters on our findings is carefully investigated. The present study sheds light on the experimental conditions and signatures well suited for constraining the parametrization of the macroscopic potential. Its implication regarding the interpretation of available experimental data is briefly discussed.

  19. Master Sintering Surface: A practical approach to its construction and utilization for Spark Plasma Sintering prediction

    Directory of Open Access Journals (Sweden)

    Pouchly V.

    2012-01-01

    Full Text Available The sintering is a complex thermally activated process, thus any prediction of sintering behaviour is very welcome not only for industrial purposes. Presented paper shows the possibility of densification prediction based on concept of Master Sintering Surface (MSS for pressure assisted Spark Plasma Sintering (SPS. User friendly software for evaluation of the MSS is presented. The concept was used for densification prediction of alumina ceramics sintered by SPS.

  20. On analogy between surface fracture energy and activaiton energy of bonding in solid phase

    International Nuclear Information System (INIS)

    Shatinsky, V.F.; Kopylov, V.I.

    1976-01-01

    This article makes an attempt on the basis of experimental data to compare the processes of failure and formation of a bond by comparing the energy consumptions going in one case or another into initial plastic deformation of a certain volume and the further interatomic interaction at the boundary (separation, formation of the bond). Two values characterizing the different processes - the unit failure energy γ and the activation energy for the formation of a bond Q - are compared. It has been established that the energy consumed for plastic deformation and adhesion interaction of atoms on the surface of microprojections and providing the formation of a bond in the solid-phase condition is close to the specific failure energy. The equality of energies consumed for the formation of a bond and failure allows to make use of any of those characteristics to calculate parameters of processes of the formation of a bond and failure. It seems to be convenient in the analysis of the failure process at a temperature when the ductility is high and methodically, the crack propagation is hard to investigate, in particular to estimate the volume of the preliminary failure zone. Having determined γ from the contact interaction data, the strength characteristics can be evaluated. (author)

  1. Prediction of viscosities and surface tensions of fuels using a new corresponding states model

    DEFF Research Database (Denmark)

    Queimada, A.J.; Rolo, L.I.; Caco, A.I.

    2006-01-01

    While some properties of diesels are cheap, easy and fast to measure, such as densities, others such as surface tensions and viscosities are expensive and time consuming. A new approach that uses some basic information such as densities to predict viscosities and surface tensions is here proposed......) 2005 Elsevier Ltd. All rights reserved....

  2. Crystallization of glass-forming liquids: Specific surface energy

    International Nuclear Information System (INIS)

    Schmelzer, Jürn W. P.; Abyzov, Alexander S.

    2016-01-01

    A generalization of the Stefan-Skapski-Turnbull relation for the melt-crystal specific interfacial energy is developed in terms of the generalized Gibbs approach extending its standard formulation to thermodynamic non-equilibrium states. With respect to crystal nucleation, this relation is required in order to determine the parameters of the critical crystal clusters being a prerequisite for the computation of the work of critical cluster formation. As one of its consequences, a relation for the dependence of the specific surface energy of critical clusters on temperature and pressure is derived applicable for small and moderate deviations from liquid-crystal macroscopic equilibrium states. Employing the Stefan-Skapski-Turnbull relation, general expressions for the size and the work of formation of critical crystal clusters are formulated. The resulting expressions are much more complex as compared to the respective relations obtained via the classical Gibbs theory. Latter relations are retained as limiting cases of these more general expressions for moderate undercoolings. By this reason, the formulated, here, general relations for the specification of the critical cluster size and the work of critical cluster formation give a key for an appropriate interpretation of a variety of crystallization phenomena occurring at large undercoolings which cannot be understood in terms of the Gibbs’ classical treatment.

  3. A Grey NGM(1,1,k Self-Memory Coupling Prediction Model for Energy Consumption Prediction

    Directory of Open Access Journals (Sweden)

    Xiaojun Guo

    2014-01-01

    Full Text Available Energy consumption prediction is an important issue for governments, energy sector investors, and other related corporations. Although there are several prediction techniques, selection of the most appropriate technique is of vital importance. As for the approximate nonhomogeneous exponential data sequence often emerging in the energy system, a novel grey NGM(1,1,k self-memory coupling prediction model is put forward in order to promote the predictive performance. It achieves organic integration of the self-memory principle of dynamic system and grey NGM(1,1,k model. The traditional grey model’s weakness as being sensitive to initial value can be overcome by the self-memory principle. In this study, total energy, coal, and electricity consumption of China is adopted for demonstration by using the proposed coupling prediction technique. The results show the superiority of NGM(1,1,k self-memory coupling prediction model when compared with the results from the literature. Its excellent prediction performance lies in that the proposed coupling model can take full advantage of the systematic multitime historical data and catch the stochastic fluctuation tendency. This work also makes a significant contribution to the enrichment of grey prediction theory and the extension of its application span.

  4. A grey NGM(1,1, k) self-memory coupling prediction model for energy consumption prediction.

    Science.gov (United States)

    Guo, Xiaojun; Liu, Sifeng; Wu, Lifeng; Tang, Lingling

    2014-01-01

    Energy consumption prediction is an important issue for governments, energy sector investors, and other related corporations. Although there are several prediction techniques, selection of the most appropriate technique is of vital importance. As for the approximate nonhomogeneous exponential data sequence often emerging in the energy system, a novel grey NGM(1,1, k) self-memory coupling prediction model is put forward in order to promote the predictive performance. It achieves organic integration of the self-memory principle of dynamic system and grey NGM(1,1, k) model. The traditional grey model's weakness as being sensitive to initial value can be overcome by the self-memory principle. In this study, total energy, coal, and electricity consumption of China is adopted for demonstration by using the proposed coupling prediction technique. The results show the superiority of NGM(1,1, k) self-memory coupling prediction model when compared with the results from the literature. Its excellent prediction performance lies in that the proposed coupling model can take full advantage of the systematic multitime historical data and catch the stochastic fluctuation tendency. This work also makes a significant contribution to the enrichment of grey prediction theory and the extension of its application span.

  5. A Grey NGM(1,1, k) Self-Memory Coupling Prediction Model for Energy Consumption Prediction

    Science.gov (United States)

    Guo, Xiaojun; Liu, Sifeng; Wu, Lifeng; Tang, Lingling

    2014-01-01

    Energy consumption prediction is an important issue for governments, energy sector investors, and other related corporations. Although there are several prediction techniques, selection of the most appropriate technique is of vital importance. As for the approximate nonhomogeneous exponential data sequence often emerging in the energy system, a novel grey NGM(1,1, k) self-memory coupling prediction model is put forward in order to promote the predictive performance. It achieves organic integration of the self-memory principle of dynamic system and grey NGM(1,1, k) model. The traditional grey model's weakness as being sensitive to initial value can be overcome by the self-memory principle. In this study, total energy, coal, and electricity consumption of China is adopted for demonstration by using the proposed coupling prediction technique. The results show the superiority of NGM(1,1, k) self-memory coupling prediction model when compared with the results from the literature. Its excellent prediction performance lies in that the proposed coupling model can take full advantage of the systematic multitime historical data and catch the stochastic fluctuation tendency. This work also makes a significant contribution to the enrichment of grey prediction theory and the extension of its application span. PMID:25054174

  6. Harvested Energy Prediction Schemes for Wireless Sensor Networks: Performance Evaluation and Enhancements

    Directory of Open Access Journals (Sweden)

    Muhammad

    2017-01-01

    Full Text Available We review harvested energy prediction schemes to be used in wireless sensor networks and explore the relative merits of landmark solutions. We propose enhancements to the well-known Profile-Energy (Pro-Energy model, the so-called Improved Profile-Energy (IPro-Energy, and compare its performance with Accurate Solar Irradiance Prediction Model (ASIM, Pro-Energy, and Weather Conditioned Moving Average (WCMA. The performance metrics considered are the prediction accuracy and the execution time which measure the implementation complexity. In addition, the effectiveness of the considered models, when integrated in an energy management scheme, is also investigated in terms of the achieved throughput and the energy consumption. Both solar irradiance and wind power datasets are used for the evaluation study. Our results indicate that the proposed IPro-Energy scheme outperforms the other candidate models in terms of the prediction accuracy achieved by up to 78% for short term predictions and 50% for medium term prediction horizons. For long term predictions, its prediction accuracy is comparable to the Pro-Energy model but outperforms the other models by up to 64%. In addition, the IPro scheme is able to achieve the highest throughput when integrated in the developed energy management scheme. Finally, the ASIM scheme reports the smallest implementation complexity.

  7. Statistical Energy Analysis (SEA) and Energy Finite Element Analysis (EFEA) Predictions for a Floor-Equipped Composite Cylinder

    Science.gov (United States)

    Grosveld, Ferdinand W.; Schiller, Noah H.; Cabell, Randolph H.

    2011-01-01

    Comet Enflow is a commercially available, high frequency vibroacoustic analysis software founded on Energy Finite Element Analysis (EFEA) and Energy Boundary Element Analysis (EBEA). Energy Finite Element Analysis (EFEA) was validated on a floor-equipped composite cylinder by comparing EFEA vibroacoustic response predictions with Statistical Energy Analysis (SEA) and experimental results. Statistical Energy Analysis (SEA) predictions were made using the commercial software program VA One 2009 from ESI Group. The frequency region of interest for this study covers the one-third octave bands with center frequencies from 100 Hz to 4000 Hz.

  8. Surface Temperature Prediction of a Bridge for Tactical Decision Aide Modelling

    Science.gov (United States)

    1988-01-01

    Roadway And Piling Surface Temperature Predictions (No Radiosity Incident on Lower Surface) Compared to Temperature Estimates...Heat gained from water = Heat lost by long wave radiosity radiation. Algebraically, with the conduction term expressed in the same manner as for...5 10 15 20 LOCAL TIME (hrs.) Figure 8. Effect of No Radiosity Incident on Lower Surface. 37 U 8a M OT U% 60-- 0- o.. 20- 0- 1 T I I 5 10 15 20 LOCAL

  9. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2008-12-01

    A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

  10. Potential Energy Surface of NO on Pt(997: Adsorbed States and Surface Diffusion

    Directory of Open Access Journals (Sweden)

    N. Tsukahara

    2012-01-01

    Full Text Available The potential energy surface (PES of NO on Pt(997 has been elucidated: the adsorption states and diffusion processes of NO on Pt(997 at low coverage were investigated by using infrared reflection absorption spectroscopy (IRAS and scanning tunneling microscopy (STM. When NO molecules adsorb on a surface at a low temperature (11 K, each molecule transiently migrates on the surface from the first impact point to a possible adsorption site. We found that there are four stable adsorption sites for NO on Pt(997: a bridge site of the upper step, an fcc- (or hcp- hollow site of the terrace, an on-top site of the terrace, and an fcc-hollow site of the lower step. At higher temperatures above 45 K, NO molecules start to migrate thermally to more stable adsorption sites on a terrace, and they are finally trapped at the bridge sites of the step, which are the most stable among the four sites.

  11. Bending of marble with intrinsic length scales: a gradient theory with surface energy and size effects

    International Nuclear Information System (INIS)

    Vardoulakis, I.; Kourkoulis, S.K.; Exadaktylos, G.

    1998-01-01

    A gradient bending theory is developed based on a strain energy function that includes the classical Bernoulli-Euler term, the shape correction term (microstructural length scale) introduced by Timoshenko, and a term associated with surface energy (micromaterial length scale) accounting for the bending moment gradient effect. It is shown that the last term is capable to interpret the size effect in three-point bending (3PB), namely the decrease of the failure load with decreasing beam length for the same aspect ratio. This theory is used to describe the mechanical behaviour of Dionysos-Pentelikon marble in 3PB. Series of tests with prismatic marble beams of the same aperture but with different lengths were conducted and it was concluded that the present theory predicts well the size effect. (orig.)

  12. Adaptive Control of the Packet Transmission Period with Solar Energy Harvesting Prediction in Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Kideok Kwon

    2015-04-01

    Full Text Available A number of research works has studied packet scheduling policies in energy scavenging wireless sensor networks, based on the predicted amount of harvested energy. Most of them aim to achieve energy neutrality, which means that an embedded system can operate perpetually while meeting application requirements. Unlike other renewable energy sources, solar energy has the feature of distinct periodicity in the amount of harvested energy over a day. Using this feature, this paper proposes a packet transmission control policy that can enhance the network performance while keeping sensor nodes alive. Furthermore, this paper suggests a novel solar energy prediction method that exploits the relation between cloudiness and solar radiation. The experimental results and analyses show that the proposed packet transmission policy outperforms others in terms of the deadline miss rate and data throughput. Furthermore, the proposed solar energy prediction method can predict more accurately than others by 6.92%.

  13. Adaptive control of the packet transmission period with solar energy harvesting prediction in wireless sensor networks.

    Science.gov (United States)

    Kwon, Kideok; Yang, Jihoon; Yoo, Younghwan

    2015-04-24

    A number of research works has studied packet scheduling policies in energy scavenging wireless sensor networks, based on the predicted amount of harvested energy. Most of them aim to achieve energy neutrality, which means that an embedded system can operate perpetually while meeting application requirements. Unlike other renewable energy sources, solar energy has the feature of distinct periodicity in the amount of harvested energy over a day. Using this feature, this paper proposes a packet transmission control policy that can enhance the network performance while keeping sensor nodes alive. Furthermore, this paper suggests a novel solar energy prediction method that exploits the relation between cloudiness and solar radiation. The experimental results and analyses show that the proposed packet transmission policy outperforms others in terms of the deadline miss rate and data throughput. Furthermore, the proposed solar energy prediction method can predict more accurately than others by 6.92%.

  14. The impact of predicted demand on energy production

    Science.gov (United States)

    El kafazi, I.; Bannari, R.; Aboutafail, My. O.

    2018-05-01

    Energy is crucial for human life, a secure and accessible supply of power is essential for the sustainability of societies. Economic development and demographic progression increase energy demand, prompting countries to conduct research and studies on energy demand and production. Although, increasing in energy demand in the future requires a correct determination of the amount of energy supplied. Our article studies the impact of demand on energy production to find the relationship between the two latter and managing properly the production between the different energy sources. Historical data of demand and energy production since 2000 are used. The data are processed by the regression model to study the impact of demand on production. The obtained results indicate that demand has a positive and significant impact on production (high impact). Production is also increasing but at a slower pace. In this work, Morocco is considered as a case study.

  15. Evaluation of fitting functions for the representation of an O(3P)+H2 potential energy surface. I

    International Nuclear Information System (INIS)

    Wagner, A.F.; Schatz, G.C.; Bowman, J.M.

    1981-01-01

    The DIM surface of Whitlock, Muckerman, and Fisher for the O( 3 P)+H 2 system is used as a test case to evaluate the usefulness of a variety of fitting functions for the representation of potential energy surfaces. Fitting functions based on LEPS, BEBO, and rotated Morse oscillator (RMO) forms are examined. Fitting procedures are developed for combining information about a small portion of the surface and the fitting function to predict where on the surface more information must be obtained to improve the accuracy of the fit. Both unbiased procedures and procedures heavily biased toward the saddle point region of the surface are investigated. Collinear quasiclassical trajectory calculations of the reaction rate constant and one and three dimensional transition state theory rate constant calculations are performed and compared for selected fits and the exact DIM test surface. Fitting functions based on BEBO and RMO forms are found to give quite accurate results

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

    Science.gov (United States)

    Demarly, Etienne; Baglietto, Emilio

    2017-11-01

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

  17. Roughness, surface energy, and superficial damages of CAD/CAM materials after surface treatment.

    Science.gov (United States)

    Strasser, Thomas; Preis, Verena; Behr, Michael; Rosentritt, Martin

    2018-02-05

    The aim of this study was to examine the effects of surface pre-treatment on CAD/CAM materials including ceramics, zirconia, resin-infiltrated ceramic, and resin-based composite. Specimens were made of ten CAD/CAM materials (Celtra Duo, Degudent, D; Vita Suprinity, Vita, D; E.max CAD, Ivoclar-Vivadent, FL; E.max ZirCAD, Ivoclar-Vivadent, FL; Vita Enamic, Vita, D; Cerasmart, GC, B; LAVA Ultimate, 3M, D; SHOFU Block HC, SHOFU, US; Grandio Blocs, VOCO, D; BRILLIANT Crios, Coltene, CH) and pretreated to represent clinical procedures (Hf 20 s/5%; phosphoric acid 20 s/37%; Monobond etch and prime (Ivoclar-Vivadent, FL); water-cooled diamond bur (80 μm; 4 μm); Al 2 O 3 -blasting (50 μm/1 bar, 50 μm/2 bar, 120 μm/1 bar, 120 μm/2 bar); untreated; manufacturer's instructions). SEM-analysis (Phenom, FEI, NL) of the surfaces was performed (magnifications ≤ 10,000×). Roughness values R a , R z (KJ 3D, Keyence, J), and surface energy SE (OCA15 plus, SCA20, DataPhysics, D) were determined (statistics: non-parametric Mann-Whitney U test/Kruskal-Wallis test for independent specimen, α = 0.05). Kruskal-Wallis revealed significant (p CAD/CAM materials require individual pre-treatment for optimized and protective surface activation. Cementation is a key factor for clinical success. Given the variety of available CAD/CAM materials, specific procedures are needed.

  18. The role of clouds in the surface energy balance over the Amazon forest

    International Nuclear Information System (INIS)

    Eltahir, E.A.B.; Humphries, E.J. Jr.

    1998-01-01

    Deforestation in the Amazon region will initially impact the energy balance at the land surface through changes in land cover and surface hydrology. However, continuation of this human activity will eventually lead to atmospheric feedbacks, including changes in cloudiness which may play an important role in the final equilibrium of solar and terrestrial radiation at the surface. In this study, the different components of surface radiation over an undisturbed forest in the Amazon region are computed using data from the Amazon region micrometerological experiment (ARME). Several measures of cloudiness are defined: two estimated from the terrestrial radiation measurements, and one from the solar radiation measurements. The sensitivity of the surface fluxes of solar and terrestrial radiation to natural variability in cloudiness is investigated to infer the potential role of the cloudiness feedback in the surface energy balance. The results of this analysis indicate that a 1% decrease in cloudiness would increase net solar radiation by ca. 1.6 W/m 2 . However, the overall magnitude of this feedback, due to total deforestation of the Amazon forest, is likely to be of the same order as the magnitude of the decrease in net solar radiation due to the observed increase in surface albedo following deforestation. Hence, the total change in net solar radiation is likely to have a negligible magnitude. In contrast to this conclusion, we find that terrestrial radiation is likely to be more strongly affected; reduced cloudiness will decrease net terrestrial radiation; a 1% decrease in cloudiness induces a reduction in net terrestrial radiation of ca. 0.7 W/m 2 ; this process augments the similar effects of the predicted warming and drying in the boundary layer. Due to the cloudiness feedback, the most significant effect of large-scale deforestation on the surface energy balance is likely to be in the modification of the terrestrial radiation field rather than the classical albedo

  19. An Application of Non-Linear Autoregressive Neural Networks to Predict Energy Consumption in Public Buildings

    Directory of Open Access Journals (Sweden)

    Luis Gonzaga Baca Ruiz

    2016-08-01

    Full Text Available This paper addresses the problem of energy consumption prediction using neural networks over a set of public buildings. Since energy consumption in the public sector comprises a substantial share of overall consumption, the prediction of such consumption represents a decisive issue in the achievement of energy savings. In our experiments, we use the data provided by an energy consumption monitoring system in a compound of faculties and research centers at the University of Granada, and provide a methodology to predict future energy consumption using nonlinear autoregressive (NAR and the nonlinear autoregressive neural network with exogenous inputs (NARX, respectively. Results reveal that NAR and NARX neural networks are both suitable for performing energy consumption prediction, but also that exogenous data may help to improve the accuracy of predictions.

  20. Theoretical model of droplet wettability on a low-surface-energy solid under the influence of gravity.

    Science.gov (United States)

    Yonemoto, Yukihiro; Kunugi, Tomoaki

    2014-01-01

    The wettability of droplets on a low surface energy solid is evaluated experimentally and theoretically. Water-ethanol binary mixture drops of several volumes are used. In the experiment, the droplet radius, height, and contact angle are measured. Analytical equations are derived that incorporate the effect of gravity for the relationships between the droplet radius and height, radius and contact angle, and radius and liquid surface energy. All the analytical equations display good agreement with the experimental data. It is found that the fundamental wetting behavior of the droplet on the low surface energy solid can be predicted by our model which gives geometrical information of the droplet such as the contact angle, droplet radius, and height from physical values of liquid and solid.

  1. An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

    Science.gov (United States)

    Pinnaduwage, Lal A.; Boiadjiev, Vassil I.; Hawk, John E.; Gehl, Anthony C.; Fernando, Gayanath W.; Rohana Wijewardhana, L. C.

    2008-03-01

    Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

  2. An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

    Energy Technology Data Exchange (ETDEWEB)

    Pinnaduwage, Lal A; Boiadjiev, Vassil I; Hawk, John E; Gehl, Anthony C [Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6122 (United States); Fernando, Gayanath W [Physics Department, University of Connecticut, Storrs, CT 06269 (United States); Wijewardhana, L C Rohana [Physics Department, University of Cincinnati, Cincinnati, OH 45221 (United States)

    2008-03-12

    Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

  3. Breaking the polar-nonpolar division in solvation free energy prediction.

    Science.gov (United States)

    Wang, Bao; Wang, Chengzhang; Wu, Kedi; Wei, Guo-Wei

    2018-02-05

    Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We present a feature functional theory (FFT) framework to break this ad hoc division. The essential ideas of FFT are as follows: (i) representability assumption: there exists a microscopic feature vector that can uniquely characterize and distinguish one molecule from another; (ii) feature-function relationship assumption: the macroscopic features, including solvation free energy, of a molecule is a functional of microscopic feature vectors; and (iii) similarity assumption: molecules with similar microscopic features have similar macroscopic properties, such as solvation free energies. Based on these assumptions, solvation free energy prediction is carried out in the following protocol. First, we construct a molecular microscopic feature vector that is efficient in characterizing the solvation process using quantum mechanics and Poisson-Boltzmann theory. Microscopic feature vectors are combined with macroscopic features, that is, physical observable, to form extended feature vectors. Additionally, we partition a solvation dataset into queries according to molecular compositions. Moreover, for each target molecule, we adopt a machine learning algorithm for its nearest neighbor search, based on the selected microscopic feature vectors. Finally, from the extended feature vectors of obtained nearest neighbors, we construct a functional of solvation free energy, which is employed to predict the solvation free energy of the target molecule. The proposed FFT model has been extensively validated via a large dataset of 668 molecules. The leave-one-out test gives an optimal root-mean-square error (RMSE) of 1.05 kcal/mol. FFT predictions of SAMPL0, SAMPL1, SAMPL2, SAMPL3, and SAMPL4 challenge sets deliver the RMSEs of 0.61, 1.86, 1.64, 0.86, and 1.14 kcal/mol, respectively. Using a test set of 94

  4. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  5. On the measurement of the surface energy budget over a land ...

    Indian Academy of Sciences (India)

    The measurement of surface energy balance over a land surface in an open area in Bangalore is reported. Measurements of all variables needed to calculate the surface energy balance on time scales longer than a week are made. Components of radiative fluxes are measured while sensible and latent heat fluxes are ...

  6. Improvement of gas entrainment prediction method. Introduction of surface tension effect

    International Nuclear Information System (INIS)

    Ito, Kei; Sakai, Takaaki; Ohshima, Hiroyuki; Uchibori, Akihiro; Eguchi, Yuzuru; Monji, Hideaki; Xu, Yongze

    2010-01-01

    A gas entrainment (GE) prediction method has been developed to establish design criteria for the large-scale sodium-cooled fast reactor (JSFR) systems. The prototype of the GE prediction method was already confirmed to give reasonable gas core lengths by simple calculation procedures. However, for simplification, the surface tension effects were neglected. In this paper, the evaluation accuracy of gas core lengths is improved by introducing the surface tension effects into the prototype GE prediction method. First, the mechanical balance between gravitational, centrifugal, and surface tension forces is considered. Then, the shape of a gas core tip is approximated by a quadratic function. Finally, using the approximated gas core shape, the authors determine the gas core length satisfying the mechanical balance. This improved GE prediction method is validated by analyzing the gas core lengths observed in simple experiments. Results show that the analytical gas core lengths calculated by the improved GE prediction method become shorter in comparison to the prototype GE prediction method, and are in good agreement with the experimental data. In addition, the experimental data under different temperature and surfactant concentration conditions are reproduced by the improved GE prediction method. (author)

  7. The energy landscape of glassy dynamics on the amorphous hafnium diboride surface

    International Nuclear Information System (INIS)

    Nguyen, Duc; Girolami, Gregory S.; Mallek, Justin; Cloud, Andrew N.; Abelson, John R.; Lyding, Joseph; Gruebele, Martin

    2014-01-01

    Direct visualization of the dynamics of structural glasses and amorphous solids on the sub-nanometer scale provides rich information unavailable from bulk or conventional single molecule techniques. We study the surface of hafnium diboride, a conductive ultrahigh temperature ceramic material that can be grown in amorphous films. Our scanning tunneling movies have a second-to-hour dynamic range and single-point current measurements extend that to the millisecond-to-minute time scale. On the a-HfB 2 glass surface, two-state hopping of 1–2 nm diameter cooperatively rearranging regions or “clusters” occurs from sub-milliseconds to hours. We characterize individual clusters in detail through high-resolution (<0.5 nm) imaging, scanning tunneling spectroscopy and voltage modulation, ruling out individual atoms, diffusing adsorbates, or pinned charges as the origin of the observed two-state hopping. Smaller clusters are more likely to hop, larger ones are more likely to be immobile. HfB 2 has a very high bulk glass transition temperature T g , and we observe no three-state hopping or sequential two-state hopping previously seen on lower T g glass surfaces. The electronic density of states of clusters does not change when they hop up or down, allowing us to calibrate an accurate relative z-axis scale. By directly measuring and histogramming single cluster vertical displacements, we can reconstruct the local free energy landscape of individual clusters, complete with activation barrier height, a reaction coordinate in nanometers, and the shape of the free energy landscape basins between which hopping occurs. The experimental images are consistent with the compact shape of α-relaxors predicted by random first order transition theory, whereas the rapid hopping rate, even taking less confined motion at the surface into account, is consistent with β-relaxations. We make a proposal of how “mixed” features can show up in surface dynamics of glasses

  8. Validated Predictions of Metabolic Energy Consumption for Submaximal Effort Movement

    OpenAIRE

    Tsianos, George A.; MacFadden, Lisa N.

    2016-01-01

    Author Summary Muscles consume metabolic energy to generate movement. Performing a movement over a long period of time or at a high intensity strains the respiratory and cardiovascular systems that need to replenish the energy reserves in muscle. Furthermore, consuming and replenishing metabolic energy involves biochemical reactions with byproducts that cause muscle fatigue. These biochemical reactions also produce heat that increases body temperature, potentially causing central fatigue. A m...

  9. Effective Energy Methods for Global Optimization for Biopolymer Structure Prediction

    National Research Council Canada - National Science Library

    Shalloway, David

    1998-01-01

    .... Its main strength is that it uncovers and exploits the intrinsic "hidden structures" of biopolymer energy landscapes to efficiently perform global minimization using a hierarchical search procedure...

  10. Quantifying Surface Energy Flux Estimation Uncertainty Using Land Surface Temperature Observations

    Science.gov (United States)

    French, A. N.; Hunsaker, D.; Thorp, K.; Bronson, K. F.

    2015-12-01

    Remote sensing with thermal infrared is widely recognized as good way to estimate surface heat fluxes, map crop water use, and detect water-stressed vegetation. When combined with net radiation and soil heat flux data, observations of sensible heat fluxes derived from surface temperatures (LST) are indicative of instantaneous evapotranspiration (ET). There are, however, substantial reasons LST data may not provide the best way to estimate of ET. For example, it is well known that observations and models of LST, air temperature, or estimates of transport resistances may be so inaccurate that physically based model nevertheless yield non-meaningful results. Furthermore, using visible and near infrared remote sensing observations collected at the same time as LST often yield physically plausible results because they are constrained by less dynamic surface conditions such as green fractional cover. Although sensitivity studies exist that help identify likely sources of error and uncertainty, ET studies typically do not provide a way to assess the relative importance of modeling ET with and without LST inputs. To better quantify model benefits and degradations due to LST observational inaccuracies, a Bayesian uncertainty study was undertaken using data collected in remote sensing experiments at Maricopa, Arizona. Visible, near infrared and thermal infrared data were obtained from an airborne platform. The prior probability distribution of ET estimates were modeled using fractional cover, local weather data and a Penman-Monteith mode, while the likelihood of LST data was modeled from a two-source energy balance model. Thus the posterior probabilities of ET represented the value added by using LST data. Results from an ET study over cotton grown in 2014 and 2015 showed significantly reduced ET confidence intervals when LST data were incorporated.

  11. Unsupervised energy prediction in a smart grid context using reinforcement cross-buildings transfer learning

    NARCIS (Netherlands)

    Mocanu, E.; Nguyen, P.H.; Kling, W.L.; Gibescu, M.

    2016-01-01

    In a future Smart Grid context, increasing challenges in managing the stochastic local energy supply and demand are expected. This increased the need of more accurate energy prediction methods in order to support further complex decision-making processes. Although many methods aiming to predict the

  12. InterProSurf: a web server for predicting interacting sites on protein surfaces

    Science.gov (United States)

    Negi, Surendra S.; Schein, Catherine H.; Oezguen, Numan; Power, Trevor D.; Braun, Werner

    2009-01-01

    Summary A new web server, InterProSurf, predicts interacting amino acid residues in proteins that are most likely to interact with other proteins, given the 3D structures of subunits of a protein complex. The prediction method is based on solvent accessible surface area of residues in the isolated subunits, a propensity scale for interface residues and a clustering algorithm to identify surface regions with residues of high interface propensities. Here we illustrate the application of InterProSurf to determine which areas of Bacillus anthracis toxins and measles virus hemagglutinin protein interact with their respective cell surface receptors. The computationally predicted regions overlap with those regions previously identified as interface regions by sequence analysis and mutagenesis experiments. PMID:17933856

  13. Response Surface Design Model to Predict Surface Roughness when Machining Hastelloy C-2000 using Uncoated Carbide Insert

    International Nuclear Information System (INIS)

    Razak, N H; Rahman, M M; Kadirgama, K

    2012-01-01

    This paper presents to develop of the response surface design model to predict the surface roughness for end-milling operation of Hastelloy C-2000 using uncoated carbide insert. Mathematical model is developed to study the effect of three input cutting parameters includes the feed rate, axial depth of cut and cutting speed. Design of experiments (DOE) was implemented with the aid of the statistical software package. Analysis of variance (ANOVA) has been performed to verify the fit and adequacy of the developed mathematical model. The result shows that the feed rate gave the more effect on the both prediction values of Ra compared to the cutting speed and axial depth of cut. SEM and EDX analyses were performed in different cutting conditions. It can be concluded that the feed rate and cutting force give the higher impact to influence the machining characteristics of surface roughness. Thus, the optimizing the cutting conditions are essential in order to improve the surface roughness in machining of Hastlelloy C-2000.

  14. Online prediction of battery electric vehicle energy consumption

    NARCIS (Netherlands)

    Wang, Jiquan; Besselink, Igo; Nijmeijer, Henk

    2016-01-01

    The energy consumption of battery electric vehicles (BEVs) depends on a number of factors, such as vehicle characteristics, driving behavior, route information, traffic states and weather conditions. The variance of these factors and the correlation among each other make the energy consumption

  15. Role of Surface Energy Exchange for Simulating Wind Turbine Inflow: A Case Study in the Southern Great Plains, USA

    Directory of Open Access Journals (Sweden)

    Sonia Wharton

    2014-12-01

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

  16. Validation of a predictive model for smart control of electrical energy storage

    NARCIS (Netherlands)

    Homan, Bart; van Leeuwen, Richard Pieter; Smit, Gerardus Johannes Maria; Zhu, Lei; de Wit, Jan B.

    2016-01-01

    The purpose of this paper is to investigate the applicability of a relatively simple model which is based on energy conservation for model predictions as part of smart control of thermal and electric storage. The paper reviews commonly used predictive models. Model predictions of charging and

  17. Prediction of surface tension of binary mixtures with the parachor method

    Directory of Open Access Journals (Sweden)

    Němec Tomáš

    2015-01-01

    Full Text Available The parachor method for the estimation of the surface tension of binary mixtures is modified by considering temperature-dependent values of the parachor parameters. The temperature dependence is calculated by a least-squares fit of pure-solvent surface tension data to the binary parachor equation utilizing the Peng-Robinson equation of state for the calculation of equilibrium densities. A very good agreement between experimental binary surface tension data and the predictions of the modified parachor method are found for the case of the mixtures of carbon dioxide and butane, benzene, and cyclohexane, respectively. The surface tension is also predicted for three refrigerant mixtures, i.e. propane, isobutane, and chlorodifluoromethane, with carbon dioxide.

  18. Evaluating empirical/analytical techniques to predict structural integrity of pipe containing surface flaws

    International Nuclear Information System (INIS)

    Reuter, W.G.; Server, W.L.

    1982-01-01

    Data from flat-plate specimens containing either triangular-, ellipsoidal- or rectangular-shaped surface flaws were evaluated by several potential analytical techniques. These techniques were modified as needed to predict conditions for initiation of subcritical crack growth, for the defect to penetrate the 6.4 mm (0.25 in.) wall thickness, and for instability (plastic or unstable). The modified analytical techniques developed from the plate specimens were then used to make predictions which are compared with test results obtained from pipe specimens containing triangular-shaped surface flaws

  19. In vitro effect of energy drinks on human enamel surface

    Directory of Open Access Journals (Sweden)

    Marise Sano Suga MATUMOTO

    Full Text Available Abstract Introduction Energy drinks (ED possess low pH and citric acid in their composition, making them potentially erosive beverages that can contribute to the high dental erosion rates found currently in the general population and also in young people. Objective To evaluate the mean pH and titratable acidity of commercial ED and the influence of a brand of ED on the superficial microhardness of human enamel. Material and method Ten commercial ED were selected and the pH of two lots of each ED with and without gas was obtained. Acid titration was conducted with the addition of NaOH aliquots until the pH 7 was reached. Eighteen human enamel specimens were allocated in three groups (N=6, Red Bull (RB, Red Bull Light (RBL and distilled water (C, submitted to an acid challenge with the ED, six consecutive times, with 12 hours intervals, during three days. Knoop microhardness was measured before and after the acid challenge. Result All ED brands tested presented low pH levels ranging from 2.1 to 3.2. Regarding titratable acidity, it was found that the amount of base required promoting the neutralization of the solutions ranged from 1200μL to 3750μL. Samples of human enamel in the RB and RBL groups submitted to the acid challenge presented significantly decreased Knoop microhardness when compared with the group C. Conclusion All ED examined have potential to promote mineral loss due to the low pH and high titratable acidity. The ED analyzed promoted significant mineral losses on the dental enamel surface.

  20. Using radiometric surface temperature for surface energy flux estimation in Mediterranean drylands from a two-source perspective

    DEFF Research Database (Denmark)

    Morillas, L.; Garcia Garcia, Monica; Nieto Solana, Hector

    2013-01-01

    A two-source model (TSM) for surface energy balance, considering explicitly soil and vegetation components, was tested under water stress conditions. The TSM evaluated estimates the sensible heat flux (H) using the surface-air thermal gradient and the latent heat flux (LE) as a residual from the ...

  1. SCANNING ELECTRON-MICROSCOPIC EVALUATION OF THE FRACTURED SURFACES OF CANINE CALCULI FROM SUBSTRATA WITH DIFFERENT SURFACE FREE-ENERGY

    NARCIS (Netherlands)

    UYEN, HMW; JONGEBLOED, WL; BUSSCHER, HJ

    1991-01-01

    The strength of adhesion between dental calculus and enamel or dentin surfaces determines the ease with which the calculus can be removed by brushing or professional dental treatment. In this study, we examined the adhesion of canine calculi formed on substrata with different surface free energies

  2. Energy Consumption and Indoor Environment Predicted by a Combination of Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm

    2003-01-01

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution is introduced for improvement of the predictions of both the energy consumption and the indoor environment.The article describes a calculation...

  3. Structural dependence of the 5d-metal surface energies as deduced from surface core-level shift measurements

    International Nuclear Information System (INIS)

    Mrartensson, N.; Saalfeld, H.B.; Kuhlenbeck, H.; Neumann, M.

    1989-01-01

    Surface core-level shift measurements performed at the BESSY storage ring yield -0.41(2) eV for Os(0001) and 0.00(10) eV for Re(0001). An analysis of the surface shifts in the 5d transition series shows that the surface energy as a function of Z has a maximum at lower Z for the bcc phase than for the fcc-hcp phases, at W and between Re and Os, respectively

  4. Scalable Prediction of Energy Consumption using Incremental Time Series Clustering

    Energy Technology Data Exchange (ETDEWEB)

    Simmhan, Yogesh; Noor, Muhammad Usman

    2013-10-09

    Time series datasets are a canonical form of high velocity Big Data, and often generated by pervasive sensors, such as found in smart infrastructure. Performing predictive analytics on time series data can be computationally complex, and requires approximation techniques. In this paper, we motivate this problem using a real application from the smart grid domain. We propose an incremental clustering technique, along with a novel affinity score for determining cluster similarity, which help reduce the prediction error for cumulative time series within a cluster. We evaluate this technique, along with optimizations, using real datasets from smart meters, totaling ~700,000 data points, and show the efficacy of our techniques in improving the prediction error of time series data within polynomial time.

  5. Estimating radiative feedbacks from stochastic fluctuations in surface temperature and energy imbalance

    Science.gov (United States)

    Proistosescu, C.; Donohoe, A.; Armour, K.; Roe, G.; Stuecker, M. F.; Bitz, C. M.

    2017-12-01

    Joint observations of global surface temperature and energy imbalance provide for a unique opportunity to empirically constrain radiative feedbacks. However, the satellite record of Earth's radiative imbalance is relatively short and dominated by stochastic fluctuations. Estimates of radiative feedbacks obtained by regressing energy imbalance against surface temperature depend strongly on sampling choices and on assumptions about whether the stochastic fluctuations are primarily forced by atmospheric or oceanic variability (e.g. Murphy and Forster 2010, Dessler 2011, Spencer and Braswell 2011, Forster 2016). We develop a framework around a stochastic energy balance model that allows us to parse the different contributions of atmospheric and oceanic forcing based on their differing impacts on the covariance structure - or lagged regression - of temperature and radiative imbalance. We validate the framework in a hierarchy of general circulation models: the impact of atmospheric forcing is examined in unforced control simulations of fixed sea-surface temperature and slab ocean model versions; the impact of oceanic forcing is examined in coupled simulations with prescribed ENSO variability. With the impact of atmospheric and oceanic forcing constrained, we are able to predict the relationship between temperature and radiative imbalance in a fully coupled control simulation, finding that both forcing sources are needed to explain the structure of the lagged-regression. We further model the dependence of feedback estimates on sampling interval by considering the effects of a finite equilibration time for the atmosphere, and issues of smoothing and aliasing. Finally, we develop a method to fit the stochastic model to the short timeseries of temperature and radiative imbalance by performing a Bayesian inference based on a modified version of the spectral Whittle likelihood. We are thus able to place realistic joint uncertainty estimates on both stochastic forcing and

  6. Electrode surface engineering by atomic layer deposition: A promising pathway toward better energy storage

    KAUST Repository

    Ahmed, Bilal; Xia, Chuan; Alshareef, Husam N.

    2016-01-01

    high capacities and energy and power densities. These developments can extend battery life in portable devices, and open new markets such as electric vehicles and large-scale grid energy storage. It is well known that surface reactions largely determine

  7. Model error assessment of burst capacity models for energy pipelines containing surface cracks

    International Nuclear Information System (INIS)

    Yan, Zijian; Zhang, Shenwei; Zhou, Wenxing

    2014-01-01

    This paper develops the probabilistic characteristics of the model errors associated with five well-known burst capacity models/methodologies for pipelines containing longitudinally-oriented external surface cracks, namely the Battelle and CorLAS™ models as well as the failure assessment diagram (FAD) methodologies recommended in the BS 7910 (2005), API RP579 (2007) and R6 (Rev 4, Amendment 10). A total of 112 full-scale burst test data for cracked pipes subjected internal pressure only were collected from the literature. The model error for a given burst capacity model is evaluated based on the ratios of the test to predicted burst pressures for the collected data. Analysis results suggest that the CorLAS™ model is the most accurate model among the five models considered and the Battelle, BS 7910, API RP579 and R6 models are in general conservative; furthermore, the API RP579 and R6 models are markedly more accurate than the Battelle and BS 7910 models. The results will facilitate the development of reliability-based structural integrity management of pipelines. - Highlights: • Model errors for five burst capacity models for pipelines containing surface cracks are characterized. • Basic statistics of the model errors are obtained based on test-to-predicted ratios. • Results will facilitate reliability-based design and assessment of energy pipelines

  8. Prediction of Experimental Surface Heat Flux of Thin Film Gauges using ANFIS

    Science.gov (United States)

    Sarma, Shrutidhara; Sahoo, Niranjan; Unal, Aynur

    2018-05-01

    Precise quantification of surface heat fluxes in highly transient environment is of paramount importance from the design point of view of several engineering equipment like thermal protection or cooling systems. Such environments are simulated in experimental facilities by exposing the surface with transient heat loads typically step/impulsive in nature. The surface heating rates are then determined from highly transient temperature history captured by efficient surface temperature sensors. The classical approach is to use thin film gauges (TFGs) in which temperature variations are acquired within milliseconds, thereby allowing calculation of surface heat flux, based on the theory of one-dimensional heat conduction on a semi-infinite body. With recent developments in the soft computing methods, the present study is an attempt for the application of intelligent system technique, called adaptive neuro fuzzy inference system (ANFIS) to recover surface heat fluxes from a given temperature history recorded by TFGs without having the need to solve lengthy analytical equations. Experiments have been carried out by applying known quantity of `impulse heat load' through laser beam on TFGs. The corresponding voltage signals have been acquired and surface heat fluxes are estimated through classical analytical approach. These signals are then used to `train' the ANFIS model, which later predicts output for `test' values. Results from both methods have been compared and these surface heat fluxes are used to predict the non-linear relationship between thermal and electrical properties of the gauges that are exceedingly pertinent to the design of efficient TFGs. Further, surface plots have been created to give an insight about dimensionality effect of the non-linear dependence of thermal/electrical parameters on each other. Later, it is observed that a properly optimized ANFIS model can predict the impulsive heat profiles with significant accuracy. This paper thus shows the

  9. An AP endonuclease 1-DNA polymerase beta complex: theoretical prediction of interacting surfaces.

    Directory of Open Access Journals (Sweden)

    Alexej Abyzov

    2008-04-01

    Full Text Available Abasic (AP sites in DNA arise through both endogenous and exogenous mechanisms. Since AP sites can prevent replication and transcription, the cell contains systems for their identification and repair. AP endonuclease (APEX1 cleaves the phosphodiester backbone 5' to the AP site. The cleavage, a key step in the base excision repair pathway, is followed by nucleotide insertion and removal of the downstream deoxyribose moiety, performed most often by DNA polymerase beta (pol-beta. While yeast two-hybrid studies and electrophoretic mobility shift assays provide evidence for interaction of APEX1 and pol-beta, the specifics remain obscure. We describe a theoretical study designed to predict detailed interacting surfaces between APEX1 and pol-beta based on published co-crystal structures of each enzyme bound to DNA. Several potentially interacting complexes were identified by sliding the protein molecules along DNA: two with pol-beta located downstream of APEX1 (3' to the damaged site and three with pol-beta located upstream of APEX1 (5' to the damaged site. Molecular dynamics (MD simulations, ensuring geometrical complementarity of interfaces, enabled us to predict interacting residues and calculate binding energies, which in two cases were sufficient (approximately -10.0 kcal/mol to form a stable complex and in one case a weakly interacting complex. Analysis of interface behavior during MD simulation and visual inspection of interfaces allowed us to conclude that complexes with pol-beta at the 3'-side of APEX1 are those most likely to occur in vivo. Additional multiple sequence analyses of APEX1 and pol-beta in related organisms identified a set of correlated mutations of specific residues at the predicted interfaces. Based on these results, we propose that pol-beta in the open or closed conformation interacts and makes a stable interface with APEX1 bound to a cleaved abasic site on the 3' side. The method described here can be used for analysis in

  10. Toward the detection of the triatomic negative ion SPN-: Spectroscopy and potential energy surfaces

    Science.gov (United States)

    Trabelsi, Tarek; Hochlaf, Majdi; Francisco, Joseph S.

    2018-04-01

    High level theoretical calculations using coupled-cluster theory were performed to provide an accurate description of the electronic structure, spectroscopic properties, and stability of the triatomic negative ion comprising S, N, and P. The adiabatic electron affinities (AEAs) and vertical detachment energies (VDEs) of PNS, SPN, PSN, and cyc-PSN were calculated. The predicted AEA and VDE of the linear SPN isomer are large: 2.24 and 3.04 eV, respectively. The potential energy surfaces (PESs) of the lowest-lying electronic states of the SPN- isomer along the PN and SP bond lengths and bond angle were mapped. A set of spectroscopic parameters for SPN-, PNS-, and PSN- in their electronic ground states is obtained from the 3D PESs to help detect these species in the gas phase. The electronic excited state SPN-(12A″) is predicted to be stable with a long lifetime calculated to be 189.7 μs. The formation of SPN- in its electronic ground state through the bimolecular collision between S- + PN and N + PS- is also discussed.

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

    Science.gov (United States)

    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.

  12. Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Bo [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); Wang, Jianyun [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Lv, Jian [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Gao, Xingyu [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Zhao, Yafan [CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Wang, Yanchao, E-mail: wyc@calypso.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Song, Haifeng, E-mail: song_haifeng@iapcm.ac.cn [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Ma, Yanming [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China)

    2017-01-30

    Highlights: • Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM. • A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM. • The calculated work function change is agreement with experimental value. - Abstract: The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0 ML). Furthermore, on basis of our predicted SFCC + SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0 ML, in which adsorbed O atoms occupy the SFCC + SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCC + SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5 ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.

  13. Distributed Model Predictive Control for Smart Energy Systems

    DEFF Research Database (Denmark)

    Halvgaard, Rasmus Fogtmann; Vandenberghe, Lieven; Poulsen, Niels Kjølstad

    2016-01-01

    Integration of a large number of flexible consumers in a smart grid requires a scalable power balancing strategy. We formulate the control problem as an optimization problem to be solved repeatedly by the aggregator in a model predictive control framework. To solve the large-scale control problem...

  14. A Novel Low Energy Electron Microscope for DNA Sequencing and Surface Analysis

    Science.gov (United States)

    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

  15. A novel low energy electron microscope for DNA sequencing and surface analysis.

    Science.gov (United States)

    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

  16. A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain.

    Science.gov (United States)

    Panel, Nicolas; Sun, Young Joo; Fuentes, Ernesto J; Simonson, Thomas

    2017-01-01

    PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB) continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or "PB/LIE" free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α 2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo . The overall performance of the model should allow its use in the design of new PDZ ligands in the future.

  17. A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain

    Directory of Open Access Journals (Sweden)

    Nicolas Panel

    2017-09-01

    Full Text Available PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or “PB/LIE” free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo. The overall performance of the model should allow its use in the design of new PDZ ligands in the future.

  18. Land-surface initialisation improves seasonal climate prediction skill for maize yield forecast.

    Science.gov (United States)

    Ceglar, Andrej; Toreti, Andrea; Prodhomme, Chloe; Zampieri, Matteo; Turco, Marco; Doblas-Reyes, Francisco J

    2018-01-22

    Seasonal crop yield forecasting represents an important source of information to maintain market stability, minimise socio-economic impacts of crop losses and guarantee humanitarian food assistance, while it fosters the use of climate information favouring adaptation strategies. As climate variability and extremes have significant influence on agricultural production, the early prediction of severe weather events and unfavourable conditions can contribute to the mitigation of adverse effects. Seasonal climate forecasts provide additional value for agricultural applications in several regions of the world. However, they currently play a very limited role in supporting agricultural decisions in Europe, mainly due to the poor skill of relevant surface variables. Here we show how a combined stress index (CSI), considering both drought and heat stress in summer, can predict maize yield in Europe and how land-surface initialised seasonal climate forecasts can be used to predict it. The CSI explains on average nearly 53% of the inter-annual maize yield variability under observed climate conditions and shows how concurrent heat stress and drought events have influenced recent yield anomalies. Seasonal climate forecast initialised with realistic land-surface achieves better (and marginally useful) skill in predicting the CSI than with climatological land-surface initialisation in south-eastern Europe, part of central Europe, France and Italy.

  19. Finite Element Simulation of Shot Peening: Prediction of Residual Stresses and Surface Roughness

    Science.gov (United States)

    Gariépy, Alexandre; Perron, Claude; Bocher, Philippe; Lévesque, Martin

    Shot peening is a surface treatment that consists of bombarding a ductile surface with numerous small and hard particles. Each impact creates localized plastic strains that permanently stretch the surface. Since the underlying material constrains this stretching, compressive residual stresses are generated near the surface. This process is commonly used in the automotive and aerospace industries to improve fatigue life. Finite element analyses can be used to predict residual stress profiles and surface roughness created by shot peening. This study investigates further the parameters and capabilities of a random impact model by evaluating the representative volume element and the calculated stress distribution. Using an isotropic-kinematic hardening constitutive law to describe the behaviour of AA2024-T351 aluminium alloy, promising results were achieved in terms of residual stresses.

  20. Surface energy effect on free vibration of nano-sized piezoelectric double-shell structures

    Science.gov (United States)

    Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Liu, Xiang-Lin

    2018-01-01

    Combining Goldenveizer-Novozhilov shell theory, thin plate theory and electro-elastic surface theory, the size-dependent vibration of nano-sized piezoelectric double-shell structures under simply supported boundary condition is presented, and the surface energy effect on the natural frequencies is discussed. The displacement components of the cylindrical nano-shells and annular nano-plates are expanded as the superposition of standard Fourier series based on Hamilton's principle. The total stresses with consideration of surface energy effect are derived, and the total energy function is obtained by using Rayleigh-Ritz energy method. The free vibration equation is solved, and the natural frequency is analyzed. In numerical examples, it is found that the surface elastic constant, piezoelectric constant and surface residual stress show different effects on the natural frequencies. The effect of surface piezoelectric constant is the maximum. The effect of dimensions of the double-shell under different surface material properties is also examined.

  1. Sea surface temperature predictions using a multi-ocean analysis ensemble scheme

    Science.gov (United States)

    Zhang, Ying; Zhu, Jieshun; Li, Zhongxian; Chen, Haishan; Zeng, Gang

    2017-08-01

    This study examined the global sea surface temperature (SST) predictions by a so-called multiple-ocean analysis ensemble (MAE) initialization method which was applied in the National Centers for Environmental Prediction (NCEP) Climate Forecast System Version 2 (CFSv2). Different from most operational climate prediction practices which are initialized by a specific ocean analysis system, the MAE method is based on multiple ocean analyses. In the paper, the MAE method was first justified by analyzing the ocean temperature variability in four ocean analyses which all are/were applied for operational climate predictions either at the European Centre for Medium-range Weather Forecasts or at NCEP. It was found that these systems exhibit substantial uncertainties in estimating the ocean states, especially at the deep layers. Further, a set of MAE hindcasts was conducted based on the four ocean analyses with CFSv2, starting from each April during 1982-2007. The MAE hindcasts were verified against a subset of hindcasts from the NCEP CFS Reanalysis and Reforecast (CFSRR) Project. Comparisons suggested that MAE shows better SST predictions than CFSRR over most regions where ocean dynamics plays a vital role in SST evolutions, such as the El Niño and Atlantic Niño regions. Furthermore, significant improvements were also found in summer precipitation predictions over the equatorial eastern Pacific and Atlantic oceans, for which the local SST prediction improvements should be responsible. The prediction improvements by MAE imply a problem for most current climate predictions which are based on a specific ocean analysis system. That is, their predictions would drift towards states biased by errors inherent in their ocean initialization system, and thus have large prediction errors. In contrast, MAE arguably has an advantage by sampling such structural uncertainties, and could efficiently cancel these errors out in their predictions.

  2. LIGSITEcsc: predicting ligand binding sites using the Connolly surface and degree of conservation

    Directory of Open Access Journals (Sweden)

    Schroeder Michael

    2006-09-01

    Full Text Available Abstract Background Identifying pockets on protein surfaces is of great importance for many structure-based drug design applications and protein-ligand docking algorithms. Over the last ten years, many geometric methods for the prediction of ligand-binding sites have been developed. Results We present LIGSITEcsc, an extension and implementation of the LIGSITE algorithm. LIGSITEcsc is based on the notion of surface-solvent-surface events and the degree of conservation of the involved surface residues. We compare our algorithm to four other approaches, LIGSITE, CAST, PASS, and SURFNET, and evaluate all on a dataset of 48 unbound/bound structures and 210 bound-structures. LIGSITEcsc performs slightly better than the other tools and achieves a success rate of 71% and 75%, respectively. Conclusion The use of the Connolly surface leads to slight improvements, the prediction re-ranking by conservation to significant improvements of the binding site predictions. A web server for LIGSITEcsc and its source code is available at scoppi.biotec.tu-dresden.de/pocket.

  3. Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Visual MINTEQ software failed to predict observed data accurately. However, FITEQL raw output data rendered good results when predicted values were directly compared with observed values, instead of incorporating the estimated constants into Visual MINTEQ. Intrinsic equilibrium constants optimized by hand calculation and incorporated in Visual MINTEQ reliably predicted Cd adsorption reactions on soil surfaces under changing environmental conditions.

  4. Are we near the predictability limit of tropical Indo-Pacific sea surface temperatures?

    Science.gov (United States)

    Newman, Matthew; Sardeshmukh, Prashant D.

    2017-08-01

    The predictability of seasonal anomalies worldwide rests largely on the predictability of tropical sea surface temperature (SST) anomalies. Tropical forecast skill is also a key metric of climate models. We find, however, that despite extensive model development, the tropical SST forecast skill of the operational North American Multi-Model Ensemble (NMME) of eight coupled atmosphere-ocean models remains close both regionally and temporally to that of a vastly simpler linear inverse model (LIM) derived from observed covariances of SST, sea surface height, and wind fields. The LIM clearly captures the essence of the predictable SST dynamics. The NMME and LIM skills also closely track and are only slightly lower than the potential skill estimated using the LIM's forecast signal-to-noise ratios. This suggests that the scope for further skill improvement is small in most regions, except in the western equatorial Pacific where the NMME skill is currently much lower than the LIM skill.

  5. An experimental investigation of the reflection of low energy electrons from surfaces of 2H-MoS2

    International Nuclear Information System (INIS)

    Komolov, S.A.; Chadderton, L.T.

    1978-01-01

    Experiments are described in which a new technique - total current spectroscopy (TCS) - has been used to investigate the energy dependence of the reflection of low energy electrons from clean surfaces of the naturally occuring mineral molybdenite (2H-MoS 2 ). A theory involving both elastic and inelastic scattering of electrons is applied to a band structure calculated for molybdenite by Mattheiss. With relatively few approximations the results of numerical calculations for a TCS spectrum from molybdenite agree surprisingly well with experiment. It is suggested that TCS will prove to be a convenient and sensitive tool for the probing of energy structures in other solid surfaces. For the transition metal dichalcogenide series it should be possible to observe systematic changes in TCS spectra associated with changes in band structure, and subsequently to predict details in the density of states distributions using iterative computer procedures. (Auth.)

  6. Surface influence on convoy electron emission at low energies

    International Nuclear Information System (INIS)

    Sanchez, E.A.

    1988-01-01

    It is studied the dependence of the production of convoy electrons induced by H + - 60 KeV with surface conditions of Al targets by in situ deposition of Na and O. The conclusion is that convoy electron production increases with the work function of the surface. (A.C.A.S.) [pt

  7. A novel low energy electron microscope for DNA sequencing and surface analysis

    Energy Technology Data Exchange (ETDEWEB)

    Mankos, M., E-mail: marian@electronoptica.com [Electron Optica Inc., 1000 Elwell Court #110, Palo Alto, CA 94303 (United States); Shadman, K. [Electron Optica Inc., 1000 Elwell Court #110, Palo Alto, CA 94303 (United States); Persson, H.H.J. [Stanford Genome Technology Center, Stanford University School of Medicine, 855 California Avenue, Palo Alto, CA 94304 (United States); N’Diaye, A.T. [Electron Optica Inc., 1000 Elwell Court #110, Palo Alto, CA 94303 (United States); NCEM, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720 (United States); Schmid, A.K. [NCEM, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720 (United States); Davis, R.W. [Stanford Genome Technology Center, Stanford University School of Medicine, 855 California Avenue, Palo Alto, CA 94304 (United States)

    2014-10-15

    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

  8. A hybrid model to predict the onset of gas entrainment with surface tension effects

    International Nuclear Information System (INIS)

    Saleh, W.; Bowden, R.C.; Hassan, I.G.; Kadem, L.

    2008-01-01

    The onset of gas entrainment, in a single downward oriented discharge from a stratified gas-liquid region with was modeled. The assumptions made in the development of the model reduced the problem to that of a potential flow. The discharge was modeled as a point-sink. Through use of the Kelvin-Laplace equation the model included the effects of surface tension. The resulting model required further knowledge of the flow field, specifically the dip radius of curvature prior to the onset of gas entrainment. The dip shape and size was investigated experimentally and correlations were provided to characterize the dip in terms of the discharge Froude number. The experimental correlation was used in conjunction with the theoretical model to predict the critical height. The results showed that by including surface tension effects the predicted critical height showed excellent agreement with experimental data. Surface tension reduces the critical height through the Bond number

  9. Prediction of the surface roughness of AA6082 flow-formed tubes by design of experiments

    International Nuclear Information System (INIS)

    Srinivasulu, M.; Komaraiah, M.; Rao, C. S. Krishna Prasada

    2013-01-01

    Flow forming is a modern, chipless metal forming process that is employed for the production of thin-walled seamless tubes. Experiments are conducted on AA6082 alloy pre-forms to flow form into thin-walled tubes on a CNC flow-forming machine with a single roller. Design of experiments is used to predict the surface roughness of flow-formed tubes. The process parameters selected for this study are the roller axial feed, mandrel speed, and roller radius. A standard response surface methodology (RSM) called the Box Behnken design is used to perform the experimental runs. The regression model developed by RSM successfully predicts the surface roughness of AA6082 flow-formed tubes within the range of the selected process parameters.

  10. Prediction of the surface roughness of AA6082 flow-formed tubes by design of experiments

    Energy Technology Data Exchange (ETDEWEB)

    Srinivasulu, M. [Government Polytechnic for Women Badangpet, Hyderabad (India); Komaraiah, M. [Sreenidhi Institute of Science and Technology, Hyderabad (India); Rao, C. S. Krishna Prasada [Bharat Dynamics Limited, Hyderabad (India)

    2013-06-15

    Flow forming is a modern, chipless metal forming process that is employed for the production of thin-walled seamless tubes. Experiments are conducted on AA6082 alloy pre-forms to flow form into thin-walled tubes on a CNC flow-forming machine with a single roller. Design of experiments is used to predict the surface roughness of flow-formed tubes. The process parameters selected for this study are the roller axial feed, mandrel speed, and roller radius. A standard response surface methodology (RSM) called the Box Behnken design is used to perform the experimental runs. The regression model developed by RSM successfully predicts the surface roughness of AA6082 flow-formed tubes within the range of the selected process parameters.

  11. Low energy He+ irradiation effect on graphite surface

    International Nuclear Information System (INIS)

    Asari, E.; Nakamura, K.G.; Kitajima, M.; Kawabe, T.

    1992-01-01

    Study on the lattice disordering and the secondary electron emission under low energy (1-5keV) He + irradiation is reported. Real-time Raman measurements show that difference in the observed Raman spectra for different ion energies is due to the difference of the damage depth. The relation between the observed Raman spectrum and the depth profile of lattice damage is discussed. Energy dependence of the secondary electron emission coefficient are also described. (author)

  12. Integrating prediction, provenance, and optimization into high energy workflows

    Energy Technology Data Exchange (ETDEWEB)

    Schram, M.; Bansal, V.; Friese, R. D.; Tallent, N. R.; Yin, J.; Barker, K. J.; Stephan, E.; Halappanavar, M.; Kerbyson, D. J.

    2017-10-01

    We propose a novel approach for efficient execution of workflows on distributed resources. The key components of this framework include: performance modeling to quantitatively predict workflow component behavior; optimization-based scheduling such as choosing an optimal subset of resources to meet demand and assignment of tasks to resources; distributed I/O optimizations such as prefetching; and provenance methods for collecting performance data. In preliminary results, these techniques improve throughput on a small Belle II workflow by 20%.

  13. Prediction of metabolisable energy of poultry feeds by estimating in ...

    African Journals Online (AJOL)

    enoh

    2012-04-05

    Apr 5, 2012 ... Using only EDOM as predictor generated the equation: ME (MJ/kg DM) = -0.41. + 0.1769 x EDOM .... feed manufacturers and end users. The amount of .... the energy content of feed grains for poultry: a review. Aust. J. Agric.

  14. Energy savings in mobile broadband network based on load predictions

    DEFF Research Database (Denmark)

    Samulevicius, Saulius; Pedersen, Torben Bach; Sørensen, Troels Bundgaard

    2012-01-01

    Abstract—The deployment of new network equipment is resulting in increasing energy consumption in mobile broadband networks (MBNs). This contributes to higher CO2 emissions. Over the last 10 years MBNs have grown considerably, and are still growing to meet the evolution in traffic volume carried...

  15. Application of Neural Network Optimized by Mind Evolutionary Computation in Building Energy Prediction

    Science.gov (United States)

    Song, Chen; Zhong-Cheng, Wu; Hong, Lv

    2018-03-01

    Building Energy forecasting plays an important role in energy management and plan. Using mind evolutionary algorithm to find the optimal network weights and threshold, to optimize the BP neural network, can overcome the problem of the BP neural network into a local minimum point. The optimized network is used for time series prediction, and the same month forecast, to get two predictive values. Then two kinds of predictive values are put into neural network, to get the final forecast value. The effectiveness of the method was verified by experiment with the energy value of three buildings in Hefei.

  16. Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

    Science.gov (United States)

    Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

    2016-01-01

    Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

  17. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  18. Effect of length of measurement period on accuracy of predicted annual heating energy consumption of buildings

    International Nuclear Information System (INIS)

    Cho, Sung-Hwan; Kim, Won-Tae; Tae, Choon-Soeb; Zaheeruddin, M.

    2004-01-01

    This study examined the temperature dependent regression models of energy consumption as a function of the length of the measurement period. The methodology applied was to construct linear regression models of daily energy consumption from 1 day to 3 months data sets and compare the annual heating energy consumption predicted by these models with actual annual heating energy consumption. A commercial building in Daejon was selected, and the energy consumption was measured over a heating season. The results from the investigation show that the predicted energy consumption based on 1 day of measurements to build the regression model could lead to errors of 100% or more. The prediction error decreased to 30% when 1 week of data was used to build the regression model. Likewise, the regression model based on 3 months of measured data predicted the annual energy consumption within 6% of the measured energy consumption. These analyses show that the length of the measurement period has a significant impact on the accuracy of the predicted annual energy consumption of buildings

  19. Forced synchronization of large-scale circulation to increase predictability of surface states

    Science.gov (United States)

    Shen, Mao-Lin; Keenlyside, Noel; Selten, Frank; Wiegerinck, Wim; Duane, Gregory

    2016-04-01

    Numerical models are key tools in the projection of the future climate change. The lack of perfect initial condition and perfect knowledge of the laws of physics, as well as inherent chaotic behavior limit predictions. Conceptually, the atmospheric variables can be decomposed into a predictable component (signal) and an unpredictable component (noise). In ensemble prediction the anomaly of ensemble mean is regarded as the signal and the ensemble spread the noise. Naturally the prediction skill will be higher if the signal-to-noise ratio (SNR) is larger in the initial conditions. We run two ensemble experiments in order to explore a way to reduce the SNR of surface winds and temperature. One ensemble experiment is AGCM with prescribing sea surface temperature (SST); the other is AGCM with both prescribing SST and nudging the high-level temperature and winds to ERA-Interim. Each ensemble has 30 members. Larger SNR is expected and found over the tropical ocean in the first experiment because the tropical circulation is associated with the convection and the associated surface wind convergence as these are to a large extent driven by the SST. However, small SNR is found over high latitude ocean and land surface due to the chaotic and non-synchronized atmosphere states. In the second experiment the higher level temperature and winds are forced to be synchronized (nudged to reanalysis) and hence a larger SNR of surface winds and temperature is expected. Furthermore, different nudging coefficients are also tested in order to understand the limitation of both synchronization of large-scale circulation and the surface states. These experiments will be useful for the developing strategies to synchronize the 3-D states of atmospheric models that can be later used to build a super model.

  20. Collisions of polyatomic ions with surfaces: incident energy partitioning and chemical reactions

    International Nuclear Information System (INIS)

    Zabka, J.; Roithova, J.; Dolejsek, Z.; Herman, Z.

    2002-01-01

    Collision of polyatomic ions with surfaces were investigated in ion-surface scattering experiments to obtain more information on energy partitioning in ion-surface collision and on chemical reactions at surfaces. Mass spectra, translation energy and angular distributions of product ions were measured in dependence on the incident energy and the incident angle of polyatomic projectiles. From these data distributions of energy fractions resulting in internal excitation of the projectile, translation energy of the product ions, and energy absorbed by the surface were determined. The surface investigated were a standard stainless steel surface, covered by hydrocarbons, carbon surfaces at room and elevated temperatures, and several surfaces covered by a self-assembled monolayers (C 12 -hydrocarbon SAM, C 11 -perfluorohydrocarbon SAM, and C 11 hydrocarbon with terminal -COOH group SAM). The main processes observed at collision energies of 10 - 50 eV were: neutralization of the ions at surfaces, inelastic scattering and dissociations of the projectile ions, quasi elastic scattering of the projectile ions, and chemical reactions with the surface material (usually hydrogen-atom transfer reactions). The ion survival factor was estimated to be a few percent for even-electron ions (like protonated ethanol ion, C 2 H 5 O + , CD 5 + ) and about 10 - 10 2 times lower for radical ions (like ethanol and benzene molecular ions, CD 4 + ). In the polyatomic ion -surface energy transfer experiments, the ethanol molecular ion was used as a well-characterized projectile ion. The results with most of the surfaces studied showed in the collision energy range of 13 - 32 eV that most collisions were strongly inelastic with about 6 - 8 % of the incident projectile energy transformed into internal excitation of the projectile (independent of the incident angle) and led partially to its further dissociation in a unimolecular way after the interaction with the surface. The incident energy

  1. Response surface methodology to simplify calculation of wood energy potency from tropical short rotation coppice species

    Science.gov (United States)

    Haqiqi, M. T.; Yuliansyah; Suwinarti, W.; Amirta, R.

    2018-04-01

    Short Rotation Coppice (SRC) system is an option to provide renewable and sustainable feedstock in generating electricity for rural area. Here in this study, we focussed on application of Response Surface Methodology (RSM) to simplify calculation protocols to point out wood chip production and energy potency from some tropical SRC species identified as Bauhinia purpurea, Bridelia tomentosa, Calliandra calothyrsus, Fagraea racemosa, Gliricidia sepium, Melastoma malabathricum, Piper aduncum, Vernonia amygdalina, Vernonia arborea and Vitex pinnata. The result showed that the highest calorific value was obtained from V. pinnata wood (19.97 MJ kg-1) due to its high lignin content (29.84 %, w/w). Our findings also indicated that the use of RSM for estimating energy-electricity of SRC wood had significant term regarding to the quadratic model (R2 = 0.953), whereas the solid-chip ratio prediction was accurate (R2 = 1.000). In the near future, the simple formula will be promising to calculate energy production easily from woody biomass, especially from SRC species.

  2. REMOTE SENSING AND SURFACE ENERGY FLUX MODELS TO DERIVE EVAPOTRANSPIRATION AND CROP COEFFICIENT

    Directory of Open Access Journals (Sweden)

    Salvatore Barbagallo

    2008-06-01

    Full Text Available Remote sensing techniques using high resolution satellite images provide opportunities to evaluate daily crop water use and its spatial and temporal distribution on a field by field basis. Mapping this indicator with pixels of few meters of size on extend areas allows to characterize different processes and parameters. Satellite data on vegetation reflectance, integrated with in field measurements of canopy coverage features and the monitoring of energy fluxes through the soil-plant-atmosphere system, allow to estimate conventional irrigation components (ET, Kc thus improving irrigation strategies. In the study, satellite potential evapotranspiration (ETp and crop coefficient (Kc maps of orange orchards are derived using semi-empirical approaches between reflectance data from IKONOS imagery and ground measurements of vegetation features. The monitoring of energy fluxes through the orchard allows to estimate actual crop evapotranspiration (ETa using energy balance and the Surface Renewal theory. The approach indicates substantial promise as an efficient, accurate and relatively inexpensive procedure to predict actual ET fluxes and Kc from irrigated lands.

  3. Experimental Validation of Energy Resources Integration in Microgrids via Distributed Predictive Control

    DEFF Research Database (Denmark)

    Mantovani, Giancarlo; Costanzo, Giuseppe Tommaso; Marinelli, Mattia

    2014-01-01

    This paper presents an innovative control scheme for the management of energy consumption in commercial build- ings with local energy production, such as photovoltaic panels or wind turbine and an energy storage unit. The presented scheme is based on distributed model predictive controllers, which...... sources, a vanadium redox battery system, resistive load, and a point of common coupling to the national grid. Several experiments are carried to assess the performance of the control scheme in managing local energy pro- duction and consumption....

  4. Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites

    Science.gov (United States)

    Vukovic, Sinisa; Brennan, Paul E.; Huggins, David J.

    2016-09-01

    The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the protein to bind a small molecule. This is referred to as ligandability. In the study, we describe a method to predict ligandability by performing a search of all possible combinations of hydration sites on protein surfaces. We predict ligandability as the summed binding free energy for each of the constituent hydration sites, computed using inhomogeneous fluid solvation theory. We compared the predicted ligandability with the maximum observed binding affinity for 20 proteins in the human bromodomain family. Based on this comparison, it was determined that effective inhibitors have been developed for the majority of bromodomains, in the range from 10 to 100 nM. However, we predict that more potent inhibitors can be developed for the bromodomains BPTF and BRD7 with relative ease, but that further efforts to develop inhibitors for ATAD2 will be extremely challenging. We have also made predictions for the 14 bromodomains with no reported small molecule K d values by isothermal titration calorimetry. The calculations predict that PBRM1(1) will be a challenging target, while others such as TAF1L(2), PBRM1(4) and TAF1(2), should be highly ligandable. As an outcome of this work, we assembled a database of experimental maximal K d that can serve as a community resource assisting medicinal chemistry efforts focused on BRDs. Effective prediction of ligandability would be a very useful tool in the drug discovery process.

  5. Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites.

    Science.gov (United States)

    Vukovic, Sinisa; Brennan, Paul E; Huggins, David J

    2016-09-01

    The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the protein to bind a small molecule. This is referred to as ligandability. In the study, we describe a method to predict ligandability by performing a search of all possible combinations of hydration sites on protein surfaces. We predict ligandability as the summed binding free energy for each of the constituent hydration sites, computed using inhomogeneous fluid solvation theory. We compared the predicted ligandability with the maximum observed binding affinity for 20 proteins in the human bromodomain family. Based on this comparison, it was determined that effective inhibitors have been developed for the majority of bromodomains, in the range from 10 to 100 nM. However, we predict that more potent inhibitors can be developed for the bromodomains BPTF and BRD7 with relative ease, but that further efforts to develop inhibitors for ATAD2 will be extremely challenging. We have also made predictions for the 14 bromodomains with no reported small molecule K d values by isothermal titration calorimetry. The calculations predict that PBRM1(1) will be a challenging target, while others such as TAF1L(2), PBRM1(4) and TAF1(2), should be highly ligandable. As an outcome of this work, we assembled a database of experimental maximal K d that can serve as a community resource assisting medicinal chemistry efforts focused on BRDs. Effective prediction of ligandability would be a very useful tool in the drug discovery process.

  6. 3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

    Science.gov (United States)

    Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.

    2015-01-01

    Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be…

  7. Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

    National Research Council Canada - National Science Library

    Pai, Sharmila

    1998-01-01

    ... on the potential energy surface were calculated using the 6-31G and 6-311 +Gbasis sets. DFT(B3LYP) geometry optimizations and zero-point corrections for critical points on the potential energy surface were calculated with the 6-31G, 6-311...

  8. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  9. Cluster ion-surface interactions: from meV to MeV energies

    Energy Technology Data Exchange (ETDEWEB)

    Nordlund, Kai; Meinander, Kristoffer; Jaervi, Tommi T.; Peltola, Jarkko; Samela, Juha [Accelerator Laboratory, University of Helsinki (Finland)

    2008-07-01

    The nature of cluster ion-surface interactions changes dramatically with the kinetic energy of the incoming cluster species. In this talk I review some of our recent work on the nature of cluster-surface interactions spanning an energy range from a few MeV/cluster to about 1 MeV/cluster and cluster sizes in the range of 10 - 1000 atoms/cluster. In the energy range of a few MeV/cluster ion, the kinetic energy of the incoming ion is insignificant compared to the energy gained when the surface potential energy at the cluster-surface interface is released and partly translated into kinetic energy. Even in this energy regime I show that surprisingly drastic effects can occur. When the energy of the incoming cluster is raised to a few eV/atom, the kinetic energy of the incoming cluster starts to affect the deposition. It will cause the cluster to entirely reform on impact. When the energy is raised to the range of keV's/cluster, the clusters start to penetrate the sample, fairly similar to conventional ion implantation. However, in dense targets the cluster ions may stick close to each other long enough to cause a significant enhancement of the heat spike in the material. Finally, I show that at kinetic energies around 1 MeV/cluster the cluster enhancement of the heat spike may lead to dramatic surface effects.

  10. Energy predictions. [Briefs on 33 charts, figures, and graphs

    Energy Technology Data Exchange (ETDEWEB)

    Freiwald, D.A.

    1977-01-01

    Briefs describe 33 charts, graphs, and schematics offering some recent history and perspectives on the world and U.S. energy situation and the problems for survival facing the world. Of interest is Figure 28, showing the Club of Rome's model of the earth in terms of resource consumption, food, money, people, pollution, etc. A computer was asked to extend recent history into the future and results indicate a collapse of the industrialized system towards an agrarian culture around the year 2025. It is noted that the model did not consider technological initiative or man's willingness to change lifestyles. The final (33) schematic is a guesstimate of noticeable impact timescales, indicating when research projects on transition or ultimate energy sources at LASL might be expected to yield impact. (MCW)

  11. Monitoring Top-of-Atmosphere Radiative Energy Imbalance for Climate Prediction

    Science.gov (United States)

    Lin, Bing; Chambers, Lin H.; Stackhouse, Paul W., Jr.; Minnis, Patrick

    2009-01-01

    Large climate feedback uncertainties limit the prediction accuracy of the Earth s future climate with an increased CO2 atmosphere. One potential to reduce the feedback uncertainties using satellite observations of top-of-atmosphere (TOA) radiative energy imbalance is explored. Instead of solving the initial condition problem in previous energy balance analysis, current study focuses on the boundary condition problem with further considerations on climate system memory and deep ocean heat transport, which is more applicable for the climate. Along with surface temperature measurements of the present climate, the climate feedbacks are obtained based on the constraints of the TOA radiation imbalance. Comparing to the feedback factor of 3.3 W/sq m/K of the neutral climate system, the estimated feedback factor for the current climate system ranges from -1.3 to -1.0 W/sq m/K with an uncertainty of +/-0.26 W/sq m/K. That is, a positive climate feedback is found because of the measured TOA net radiative heating (0.85 W/sq m) to the climate system. The uncertainty is caused by the uncertainties in the climate memory length. The estimated time constant of the climate is large (70 to approx. 120 years), implying that the climate is not in an equilibrium state under the increasing CO2 forcing in the last century.

  12. Free energy minimization to predict RNA secondary structures and computational RNA design.

    Science.gov (United States)

    Churkin, Alexander; Weinbrand, Lina; Barash, Danny

    2015-01-01

    Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

  13. Prediction of energy demands using neural network with model identification by global optimization

    Energy Technology Data Exchange (ETDEWEB)

    Yokoyama, Ryohei; Wakui, Tetsuya; Satake, Ryoichi [Department of Mechanical Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan)

    2009-02-15

    To operate energy supply plants properly from the viewpoints of stable energy supply, and energy and cost savings, it is important to predict energy demands accurately as basic conditions. Several methods of predicting energy demands have been proposed, and one of them is to use neural networks. Although local optimization methods such as gradient ones have conventionally been adopted in the back propagation procedure to identify the values of model parameters, they have the significant drawback that they can derive only local optimal solutions. In this paper, a global optimization method called ''Modal Trimming Method'' proposed for non-linear programming problems is adopted to identify the values of model parameters. In addition, the trend and periodic change are first removed from time series data on energy demand, and the converted data is used as the main input to a neural network. Furthermore, predicted values of air temperature and relative humidity are considered as additional inputs to the neural network, and their effect on the prediction of energy demand is investigated. This approach is applied to the prediction of the cooling demand in a building used for a bench mark test of a variety of prediction methods, and its validity and effectiveness are clarified. (author)

  14. Model Predictive Control of Buoy Type Wave Energy Converter

    DEFF Research Database (Denmark)

    Soltani, Mohsen; Sichani, Mahdi Teimouri; Mirzaei, Mahmood

    2014-01-01

    by forcing this condition. In the paper the theoretical framework for this principal is shown. The optimal controller requires information of the sea state for infinite horizon which is not applicable. Model Predictive Controllers (MPC) can have finite horizon which crosses out this requirement....... This approach is then taken into account and an MPC controller is designed for a model WEC and implemented on a numerical example. Further, the power outtake of this controller is compared to the optimal controller as an indicator of the performance of the designed controller....

  15. Investigation of energy management strategies for photovoltaic systems - A predictive control algorithm

    Science.gov (United States)

    Cull, R. C.; Eltimsahy, A. H.

    1983-01-01

    The present investigation is concerned with the formulation of energy management strategies for stand-alone photovoltaic (PV) systems, taking into account a basic control algorithm for a possible predictive, (and adaptive) controller. The control system controls the flow of energy in the system according to the amount of energy available, and predicts the appropriate control set-points based on the energy (insolation) available by using an appropriate system model. Aspects of adaptation to the conditions of the system are also considered. Attention is given to a statistical analysis technique, the analysis inputs, the analysis procedure, and details regarding the basic control algorithm.

  16. Dispersion and energy conservation relations of surface waves in semi-infinite plasma

    International Nuclear Information System (INIS)

    Atanassov, V.

    1981-01-01

    The hydrodynamic theory of surface wave propagation in semi-infinite homogeneous isotropic plasma is considered. Explicit linear surface wave solutions are given for the electric and magnetic fields, charge and current densities. These solutions are used to obtain the well-known dispersion relations and, together with the general energy conservation equation, to find appropriate definitions for the energy and the energy flow densities of surface waves. These densities are associated with the dispersion relation and the group velocity by formulae similar to those for bulk waves in infinite plasmas. Both cases of high-frequency (HF) and low-frequency (LF) surface waves are considered. (author)

  17. Converting chemical energy into electricity through a functionally cooperating device with diving-surfacing cycles.

    Science.gov (United States)

    Song, Mengmeng; Cheng, Mengjiao; Ju, Guannan; Zhang, Yajun; Shi, Feng

    2014-11-05

    A smart device that can dive or surface in aqueous medium has been developed by combining a pH-responsive surface with acid-responsive magnesium. The diving-surfacing cycles can be used to convert chemical energy into electricity. During the diving-surfacing motion, the smart device cuts magnetic flux lines and produces a current, demonstrating that motional energy can be realized by consuming chemical energy of magnesium, thus producing electricity. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Effects of meteorological models on the solution of the surface energy balance and soil temperature variations in bare soils

    Science.gov (United States)

    Saito, Hirotaka; Šimůnek, Jiri

    2009-07-01

    SummaryA complete evaluation of the soil thermal regime can be obtained by evaluating the movement of liquid water, water vapor, and thermal energy in the subsurface. Such an evaluation requires the simultaneous solution of the system of equations for the surface water and energy balance, and subsurface heat transport and water flow. When only daily climatic data is available, one needs not only to estimate diurnal cycles of climatic data, but to calculate the continuous values of various components in the energy balance equation, using different parameterization methods. The objective of this study is to quantify the impact of the choice of different estimation and parameterization methods, referred together to as meteorological models in this paper, on soil temperature predictions in bare soils. A variety of widely accepted meteorological models were tested on the dataset collected at a proposed low-level radioactive-waste disposal site in the Chihuahua Desert in West Texas. As the soil surface was kept bare during the study, no vegetation effects were evaluated. A coupled liquid water, water vapor, and heat transport model, implemented in the HYDRUS-1D program, was used to simulate diurnal and seasonal soil temperature changes in the engineered cover installed at the site. The modified version of HYDRUS provides a flexible means for using various types of information and different models to evaluate surface mass and energy balance. Different meteorological models were compared in terms of their prediction errors for soil temperatures at seven observation depths. The results obtained indicate that although many available meteorological models can be used to solve the energy balance equation at the soil-atmosphere interface in coupled water, vapor, and heat transport models, their impact on overall simulation results varies. For example, using daily average climatic data led to greater prediction errors, while relatively simple meteorological models may

  19. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    International Nuclear Information System (INIS)

    Engel, Edgar A.; Needs, Richard J.; Monserrat, Bartomeu

    2016-01-01

    Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.

  20. SAAMBE: Webserver to Predict the Charge of Binding Free Energy Caused by Amino Acids Mutations.

    Science.gov (United States)

    Petukh, Marharyta; Dai, Luogeng; Alexov, Emil

    2016-04-12

    Predicting the effect of amino acid substitutions on protein-protein affinity (typically evaluated via the change of protein binding free energy) is important for both understanding the disease-causing mechanism of missense mutations and guiding protein engineering. In addition, researchers are also interested in understanding which energy components are mostly affected by the mutation and how the mutation affects the overall structure of the corresponding protein. Here we report a webserver, the Single Amino Acid Mutation based change in Binding free Energy (SAAMBE) webserver, which addresses the demand for tools for predicting the change of protein binding free energy. SAAMBE is an easy to use webserver, which only requires that a coordinate file be inputted and the user is provided with various, but easy to navigate, options. The user specifies the mutation position, wild type residue and type of mutation to be made. The server predicts the binding free energy change, the changes of the corresponding energy components and provides the energy minimized 3D structure of the wild type and mutant proteins for download. The SAAMBE protocol performance was tested by benchmarking the predictions against over 1300 experimentally determined changes of binding free energy and a Pearson correlation coefficient of 0.62 was obtained. How the predictions can be used for discriminating disease-causing from harmless mutations is discussed. The webserver can be accessed via http://compbio.clemson.edu/saambe_webserver/.

  1. Walking on a moving surface: energy-optimal walking motions on a shaky bridge and a shaking treadmill can reduce energy costs below normal.

    Science.gov (United States)

    Joshi, Varun; Srinivasan, Manoj

    2015-02-08

    Understanding how humans walk on a surface that can move might provide insights into, for instance, whether walking humans prioritize energy use or stability. Here, motivated by the famous human-driven oscillations observed in the London Millennium Bridge, we introduce a minimal mathematical model of a biped, walking on a platform (bridge or treadmill) capable of lateral movement. This biped model consists of a point-mass upper body with legs that can exert force and perform mechanical work on the upper body. Using numerical optimization, we obtain energy-optimal walking motions for this biped, deriving the periodic body and platform motions that minimize a simple metabolic energy cost. When the platform has an externally imposed sinusoidal displacement of appropriate frequency and amplitude, we predict that body motion entrained to platform motion consumes less energy than walking on a fixed surface. When the platform has finite inertia, a mass- spring-damper with similar parameters to the Millennium Bridge, we show that the optimal biped walking motion sustains a large lateral platform oscillation when sufficiently many people walk on the bridge. Here, the biped model reduces walking metabolic cost by storing and recovering energy from the platform, demonstrating energy benefits for two features observed for walking on the Millennium Bridge: crowd synchrony and large lateral oscillations.

  2. A robust empirical seasonal prediction of winter NAO and surface climate.

    Science.gov (United States)

    Wang, L; Ting, M; Kushner, P J

    2017-03-21

    A key determinant of winter weather and climate in Europe and North America is the North Atlantic Oscillation (NAO), the dominant mode of atmospheric variability in the Atlantic domain. Skilful seasonal forecasting of the surface climate in both Europe and North America is reflected largely in how accurately models can predict the NAO. Most dynamical models, however, have limited skill in seasonal forecasts of the winter NAO. A new empirical model is proposed for the seasonal forecast of the winter NAO that exhibits higher skill than current dynamical models. The empirical model provides robust and skilful prediction of the December-January-February (DJF) mean NAO index using a multiple linear regression (MLR) technique with autumn conditions of sea-ice concentration, stratospheric circulation, and sea-surface temperature. The predictability is, for the most part, derived from the relatively long persistence of sea ice in the autumn. The lower stratospheric circulation and sea-surface temperature appear to play more indirect roles through a series of feedbacks among systems driving NAO evolution. This MLR model also provides skilful seasonal outlooks of winter surface temperature and precipitation over many regions of Eurasia and eastern North America.

  3. Theoretical predictions for pp and panti p elastic scattering in the TeV energy domain

    International Nuclear Information System (INIS)

    Bourrely, C.; Martin, A.

    1984-01-01

    We present theoretical predictions on total cross-sections and elastic scattering in the TeV energy domain obtained from the present experimental situation at the ISR and the panti p Collider. (orig.)

  4. An analytical approach for predicting the energy capture and conversion by impulsively-excited bistable vibration energy harvesters

    Science.gov (United States)

    Harne, R. L.; Zhang, Chunlin; Li, Bing; Wang, K. W.

    2016-07-01

    Impulsive energies are abundant throughout the natural and built environments, for instance as stimulated by wind gusts, foot-steps, or vehicle-road interactions. In the interest of maximizing the sustainability of society's technological developments, one idea is to capture these high-amplitude and abrupt energies and convert them into usable electrical power such as for sensors which otherwise rely on less sustainable power supplies. In this spirit, the considerable sensitivity to impulse-type events previously uncovered for bistable oscillators has motivated recent experimental and numerical studies on the power generation performance of bistable vibration energy harvesters. To lead to an effective and efficient predictive tool and design guide, this research develops a new analytical approach to estimate the electroelastic response and power generation of a bistable energy harvester when excited by an impulse. Comparison with values determined by direct simulation of the governing equations shows that the analytically predicted net converted energies are very accurate for a wide range of impulse strengths. Extensive experimental investigations are undertaken to validate the analytical approach and it is seen that the predicted estimates of the impulsive energy conversion are in excellent agreement with the measurements, and the detailed structural dynamics are correctly reproduced. As a result, the analytical approach represents a significant leap forward in the understanding of how to effectively leverage bistable structures as energy harvesting devices and introduces new means to elucidate the transient and far-from-equilibrium dynamics of nonlinear systems more generally.

  5. Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction.

    Science.gov (United States)

    Mendonça, Ana C F; Pádua, Agílio A H; Malfreyt, Patrice

    2013-03-12

    We report nonequilibrium molecular dynamics of ionic liquids interacting with metallic surfaces. A specific set of interaction parameters for ionic liquids composed of alkylammonium cations and alkylsulfonate anions with an iron surface, which has been previously developed (J. Chem. Theory Comput.2012, 8, 3348) is used here. We develop a procedure for a quantitative prediction of the friction coefficient at different loads and shear rates. The simulated friction coefficient agrees very well with the available experimental ones. The dependence of friction on the load, shear velocity, surface topology, and length of alkyl side chains in the ionic liquid is also investigated. The changes in the frictional forces are explained in terms of the specific arrangements and orientations of groups forming the ionic liquid at the vicinity of the surface.

  6. Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces

    DEFF Research Database (Denmark)

    Calle-Vallejo, F.; Martínez, J. I.; García Lastra, Juan Maria

    2012-01-01

    phenomenon between any set of adsorbates bound similarly to the surface. On the example of the near-surface alloys of Pt, we show that scalability is a result of identical variations of adsorption energies with respect to the valence configuration of both the surface components and the adsorbates....

  7. Energy Dissipation-Based Method for Fatigue Life Prediction of Rock Salt

    Science.gov (United States)

    He, Mingming; Huang, Bingqian; Zhu, Caihui; Chen, Yunsheng; Li, Ning

    2018-05-01

    The fatigue test for rock salt is conducted under different stress amplitudes, loading frequencies, confining pressures and loading rates, from which the evaluation rule of the dissipated energy is revealed and analysed. The evolution of energy dissipation under fatigue loading is divided into three stages: the initial stage, the second stage and the acceleration stage. In the second stage, the energy dissipation per cycle remains stable and shows an exponential relation with the stress amplitude; the failure dissipated energy only depends on the mechanical behaviour of the rock salt and confining pressure, but it is immune to the loading conditions. The energy dissipation of fatigued rock salt is discussed, and a novel model for fatigue life prediction is proposed on the basis of energy dissipation. A simple model for evolution of the accumulative dissipated energy is established. Its prediction results are compared with the test results, and the proposed model is validated.

  8. Predictive control techniques for energy and indoor environmental quality management in buildings

    Energy Technology Data Exchange (ETDEWEB)

    Kolokotsa, D. [Technological Educational Institute of Crete, Department of Natural Resources and Environment, 3, Romanou str., 73133, Hania, Crete (Greece); Pouliezos, A. [Technical University of Crete, Department of Production Engineering and Management, University Campus, Kounoupidiana, 73100 Hania (Greece); Stavrakakis, G.; Lazos, C. [Technical University of Crete, Department of Electronics and Computer Engineering, University Campus, Kounoupidiana, 73100 Hania (Greece)

    2009-09-15

    The aim of the present paper is to present a model-based predictive controller, combined with a Building Energy Management System (BEMS). The overall system predicts the indoor environmental conditions of a specific building and selects the most appropriate actions so as to reach the set points and contribute to the indoor environmental quality by minimizing energy costs. The controller is tested using a BEMS installation in Hania, Crete, Greece. (author)

  9. A methodology for the prediction of offshore wind energy resources

    Energy Technology Data Exchange (ETDEWEB)

    Watson, S J; Watson, G M [Rutherford Appleton Lab., Oxfordshire (United Kingdom); Holt, R.J. [Univ. of East Anglia, Climatic Research Unit, Norwich (United Kingdom)] Barthelmie, R.J. [Risoe National Lab., Dept. of Wind Energy and Atmospheric Physics, Roskilde (Denmark); Zuylen, E.J. van [Ecofys Energy and Environment, Utrecht (Netherlands)] Cleijne, J.W. [Kema Sustainable, Arnhem (Netherlands)

    1999-03-01

    There are increasing constraints on the development of wind power on land. Recently, there has been a move to develop wind power offshore, though the amount of measured wind speed data at potential offshore wind farm sites is sparse. We present a novel methodology for the prediction of offshore wind power resources which is being applied to European Union waters. The first stage is to calculate the geostrophic wind from long-term pressure fields over the sea area of interest. Secondly, the geostrophic wind is transformed to the sea level using WA{sup s}P, taking account of near shore topography. Finally, these values are corrected for land/sea climatology (stability) effects using an analytical Coastal discontinuity Model (CDM). These values are further refined using high resolution offshore data at selected sites. The final values are validated against existing offshore datasets. Preliminary results are presented of the geostrophic wind speed validation in European Union waters. (au)

  10. Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

    Science.gov (United States)

    Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

    2017-06-01

    The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

  11. Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin, E-mail: ganzhiyin@126.com

    2017-06-15

    The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

  12. Evaluation of the suitability of free-energy minimization using nearest-neighbor energy parameters for RNA secondary structure prediction

    Directory of Open Access Journals (Sweden)

    Cobaugh Christian W

    2004-08-01

    Full Text Available Abstract Background A detailed understanding of an RNA's correct secondary and tertiary structure is crucial to understanding its function and mechanism in the cell. Free energy minimization with energy parameters based on the nearest-neighbor model and comparative analysis are the primary methods for predicting an RNA's secondary structure from its sequence. Version 3.1 of Mfold has been available since 1999. This version contains an expanded sequence dependence of energy parameters and the ability to incorporate coaxial stacking into free energy calculations. We test Mfold 3.1 by performing the largest and most phylogenetically diverse comparison of rRNA and tRNA structures predicted by comparative analysis and Mfold, and we use the results of our tests on 16S and 23S rRNA sequences to assess the improvement between Mfold 2.3 and Mfold 3.1. Results The average prediction accuracy for a 16S or 23S rRNA sequence with Mfold 3.1 is 41%, while the prediction accuracies for the majority of 16S and 23S rRNA structures tested are between 20% and 60%, with some having less than 20% prediction accuracy. The average prediction accuracy was 71% for 5S rRNA and 69% for tRNA. The majority of the 5S rRNA and tRNA sequences have prediction accuracies greater than 60%. The prediction accuracy of 16S rRNA base-pairs decreases exponentially as the number of nucleotides intervening between the 5' and 3' halves of the base-pair increases. Conclusion Our analysis indicates that the current set of nearest-neighbor energy parameters in conjunction with the Mfold folding algorithm are unable to consistently and reliably predict an RNA's correct secondary structure. For 16S or 23S rRNA structure prediction, Mfold 3.1 offers little improvement over Mfold 2.3. However, the nearest-neighbor energy parameters do work well for shorter RNA sequences such as tRNA or 5S rRNA, or for larger rRNAs when the contact distance between the base-pairs is less than 100 nucleotides.

  13. Climate-induced hotspots in surface energy fluxes from 1948 to 2000

    International Nuclear Information System (INIS)

    Sheng Li; Liu Shuhua; Liu Heping

    2010-01-01

    Understanding how land surfaces respond to climate change requires knowledge of land-surface processes, which control the degree to which interannual variability and mean trends in climatic variables affect the surface energy budget. We use the latest version of the Community Land Model version 3.5 (CLM3.5), which is driven by the latest updated hybrid reanalysis-observation atmospheric forcing dataset constructed by Princeton University, to obtain global distributions of the surface energy budget from 1948 to 2000. We identify climate change hotspots and surface energy flux hotspots from 1948 to 2000. Surface energy flux hotspots, which reflect regions with strong changes in surface energy fluxes, reveal seasonal variations with strong signals in winter, spring, and autumn and weak ones in summer. Locations for surface energy flux hotspots are not, however, fully linked with those for climate change hotspots, suggesting that only in some regions are land surfaces more responsive to climate change in terms of interannual variability and mean trends.

  14. Prediction of material removal rate and surface roughness for wire electrical discharge machining of nickel using response surface methodology

    Directory of Open Access Journals (Sweden)

    Thangam Chinnadurai

    2016-12-01

    Full Text Available This study focuses on investigating the effects of process parameters, namely, Peak current (Ip, Pulse on time (Ton, Pulse off time (Toff, Water pressure (Wp, Wire feed rate (Wf, Wire tension (Wt, Servo voltage (Sv and Servo feed setting (Sfs, on the Material Removal Rate (MRR and Surface Roughness (SR for Wire electrical discharge machining (Wire-EDM of nickel using Taguchi method. Response Surface Methodology (RSM is adopted to evolve mathematical relationships between the wire cutting process parameters and the output variables of the weld joint to determine the welding input parameters that lead to the desired optimal wire cutting quality. Besides, using response surface plots, the interaction effects of process parameters on the responses are analyzed and discussed. The statistical software Mini-tab is used to establish the design and to obtain the regression equations. The developed mathematical models are tested by analysis-of-variance (ANOVA method to check their appropriateness and suitability. Finally, a comparison is made between measured and calculated results, which are in good agreement. This indicates that the developed models can predict the responses accurately and precisely within the limits of cutting parameter being used.

  15. Prediction of material removal rate and surface roughness for wire electrical discharge machining of nickel using response surface methodology

    International Nuclear Information System (INIS)

    Chinnadurai, T.; Vendan, S.A.

    2016-01-01

    This study focuses on investigating the effects of process parameters, namely, Peak current (Ip), Pulse on time (Ton), Pulse off time (Toff), Water pressure (Wp), Wire feed rate (Wf), Wire tension (Wt), Servo voltage (Sv) and Servo feed setting (Sfs), on the Material Removal Rate (MRR) and Surface Roughness (SR) for Wire electrical discharge machining (Wire-EDM) of nickel using Taguchi method. Response Surface Methodology (RSM) is adopted to evolve mathematical relationships between the wire cutting process parameters and the output variables of the weld joint to determine the welding input parameters that lead to the desired optimal wire cutting quality. Besides, using response surface plots, the interaction effects of process parameters on the responses are analyzed and discussed. The statistical software Mini-tab is used to establish the design and to obtain the regression equations. The developed mathematical models are tested by analysis-of-variance (ANOVA) method to check their appropriateness and suitability. Finally, a comparison is made between measured and calculated results, which are in good agreement. This indicates that the developed models can predict the responses accurately and precisely within the limits of cutting parameter being used. (Author)

  16. Prediction of material removal rate and surface roughness for wire electrical discharge machining of nickel using response surface methodology

    Energy Technology Data Exchange (ETDEWEB)

    Chinnadurai, T.; Vendan, S.A.

    2016-07-01

    This study focuses on investigating the effects of process parameters, namely, Peak current (Ip), Pulse on time (Ton), Pulse off time (Toff), Water pressure (Wp), Wire feed rate (Wf), Wire tension (Wt), Servo voltage (Sv) and Servo feed setting (Sfs), on the Material Removal Rate (MRR) and Surface Roughness (SR) for Wire electrical discharge machining (Wire-EDM) of nickel using Taguchi method. Response Surface Methodology (RSM) is adopted to evolve mathematical relationships between the wire cutting process parameters and the output variables of the weld joint to determine the welding input parameters that lead to the desired optimal wire cutting quality. Besides, using response surface plots, the interaction effects of process parameters on the responses are analyzed and discussed. The statistical software Mini-tab is used to establish the design and to obtain the regression equations. The developed mathematical models are tested by analysis-of-variance (ANOVA) method to check their appropriateness and suitability. Finally, a comparison is made between measured and calculated results, which are in good agreement. This indicates that the developed models can predict the responses accurately and precisely within the limits of cutting parameter being used. (Author)

  17. Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions.

    Science.gov (United States)

    Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben

    2017-08-22

    A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.

  18. A transitioning Arctic surface energy budget: the impacts of solar zenith angle, surface albedo and cloud radiative forcing

    Energy Technology Data Exchange (ETDEWEB)

    Sedlar, Joseph; Tjernstroem, Michael; Leck, Caroline [Stockholm University, Department of Meteorology, Stockholm (Sweden); Mauritsen, Thorsten [Max-Planck-Institute for Meteorology, Hamburg (Germany); Shupe, Matthew D.; Persson, P.O.G. [University of Colorado, NOAA-ESRL-PSD, Boulder, CO (United States); Brooks, Ian M.; Birch, Cathryn E. [University of Leeds, School of Earth and Environment, Leeds (United Kingdom); Sirevaag, Anders [University of Bergen, Bjerknes Center for Climate Research, Bergen (Norway); Nicolaus, Marcel [Norwegian Polar Institute, Tromsoe (Norway); Alfred Wegener Institute for Polar and Marine Research, Bremerhaven (Germany)

    2011-10-15

    Snow surface and sea-ice energy budgets were measured near 87.5 N during the Arctic Summer Cloud Ocean Study (ASCOS), from August to early September 2008. Surface temperature indicated four distinct temperature regimes, characterized by varying cloud, thermodynamic and solar properties. An initial warm, melt-season regime was interrupted by a 3-day cold regime where temperatures dropped from near zero to -7 C. Subsequently mean energy budget residuals remained small and near zero for 1 week until once again temperatures dropped rapidly and the energy budget residuals became negative. Energy budget transitions were dominated by the net radiative fluxes, largely controlled by the cloudiness. Variable heat, moisture and cloud distributions were associated with changing air-masses. Surface cloud radiative forcing, the net radiative effect of clouds on the surface relative to clear skies, is estimated. Shortwave cloud forcing ranged between -50 W m{sup -2} and zero and varied significantly with surface albedo, solar zenith angle and cloud liquid water. Longwave cloud forcing was larger and generally ranged between 65 and 85 W m{sup -2}, except when the cloud fraction was tenuous or contained little liquid water; thus the net effect of the clouds was to warm the surface. Both cold periods occurred under tenuous, or altogether absent, low-level clouds containing little liquid water, effectively reducing the cloud greenhouse effect. Freeze-up progression was enhanced by a combination of increasing solar zenith angles and surface albedo, while inhibited by a large, positive surface cloud forcing until a new air-mass with considerably less cloudiness advected over the experiment area. (orig.)

  19. 4H-SiC surface energy tuning by nitrogen up-take

    Energy Technology Data Exchange (ETDEWEB)

    Pitthan, E., E-mail: eduardo.pitthan@ufrgs.br [Institute for Advanced Materials, Devices and Nanotechnology, Rutgers University, Piscataway, NJ 08854 (United States); PGMICRO, UFRGS, 91509-900, Porto Alegre, RS (Brazil); Amarasinghe, V.P. [Institute for Advanced Materials, Devices and Nanotechnology, Rutgers University, Piscataway, NJ 08854 (United States); Xu, C.; Gustafsson, T. [Institute for Advanced Materials, Devices and Nanotechnology, Rutgers University, Piscataway, NJ 08854 (United States); Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States); Stedile, F.C. [PGMICRO, UFRGS, 91509-900, Porto Alegre, RS (Brazil); Instituto de Química, UFRGS, 91509-900, Porto Alegre, RS (Brazil); Feldman, L.C. [Institute for Advanced Materials, Devices and Nanotechnology, Rutgers University, Piscataway, NJ 08854 (United States); Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States)

    2017-04-30

    Highlights: • Wettability modification of 4H-SiC as a function of nitrogen adsorption is reported. • SiC surface energy was significantly reduced as nitrogen was incorporated. • Modifications obtained were proved to be inert to etching and stable against time. • Variable control of SiC surface provides new opportunities for biomedical applications. - Abstract: Surface energy modification and surface wettability of 4H silicon carbide (0001) as a function of nitrogen adsorption is reported. The surface wettability is shown to go from primarily hydrophilic to hydrophobic and the surface energy was significantly reduced with increasing nitrogen incorporation. These changes are investigated by x-ray photoelectron spectroscopy and contact angle measurements. The surface energy was quantitatively determined by the Fowkes model and interpreted primarily in terms of the variation of the surface chemistry with nitrogen coverage. Variable control of SiC surface energies with a simple and controllable atomic additive such as nitrogen that is inert to etching, stable against time, and also effective in electrical passivation, can provide new opportunities for SiC biomedical applications, where surface wetting plays an important role in the interaction with the biological interfaces.

  20. Effect of crystal habits on the surface energy and cohesion of crystalline powders.

    Science.gov (United States)

    Shah, Umang V; Olusanmi, Dolapo; Narang, Ajit S; Hussain, Munir A; Gamble, John F; Tobyn, Michael J; Heng, Jerry Y Y

    2014-09-10

    The role of surface properties, influenced by particle processing, in particle-particle interactions (powder cohesion) is investigated in this study. Wetting behaviour of mefenamic acid was found to be anisotropic by sessile drop contact angle measurements on macroscopic (>1cm) single crystals, with variations in contact angle of water from 56.3° to 92.0°. This is attributed to variations in surface chemical functionality at specific facets, and confirmed using X-ray photoelectron spectroscopy (XPS). Using a finite dilution inverse gas chromatography (FD-IGC) approach, the surface energy heterogeneity of powders was determined. The surface energy profile of different mefenamic acid crystal habits was directly related to the relative exposure of different crystal facets. Cohesion, determined by a uniaxial compression test, was also found to relate to surface energy of the powders. By employing a surface modification (silanisation) approach, the contribution from crystal shape from surface area and surface energy was decoupled. By "normalising" contribution from surface energy and surface area, needle shaped crystals were found to be ∼2.5× more cohesive compared to elongated plates or hexagonal cuboid shapes crystals. Copyright © 2014. Published by Elsevier B.V.

  1. Molecular beam studies of energy transfer in scattering from crystal surfaces

    International Nuclear Information System (INIS)

    Guthrie, W.L.

    1983-01-01

    The translational energy distributions and angular distributions of D 2 O produced from the reaction of incident D 2 and O 2 on a (111) platinum single crystal surface have been measured through the use of a molecular beam-surface scattering apparatus equipped with a time-of-flight spectrometer. The translation energies were measured over the surface temperature range T/sub s/ = 664 K - 913 K and at scattering angles of 7 0 and 40 0 from the surface normal. The D 2 O translational energy, , was found to be approximately half the equilibrium value over the temperature range examined, with /2k varying from 280 K to 480 K. These results are discussed in terms of a non-equilibrium desorption model. The two-photon ionization spectrometer was built to investigate the internal rotational and vibrational energy distributions of NO scattered from Pt(111) surfaces. The rotational energy distributions were measured over the crystal temperature range of T/sub s/ = 400 K - 1200 K. The translational energy distributions and angular distributions were measured using the time-of-flight spectrometer over the crystal temperature range of 400 K - 110 K and for beam translational energies of 0.046 eV, 0.11 eV and 0.24 eV, so that complete energy exchange information for translation, rotation and vibration is available for this gas-surface system. Significant energy transfer was observed in all three modes

  2. Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.

    Science.gov (United States)

    Mones, Letif; Bernstein, Noam; Csányi, Gábor

    2016-10-11

    Practical free energy reconstruction algorithms involve three separate tasks: biasing, measuring some observable, and finally reconstructing the free energy surface from those measurements. In more than one dimension, adaptive schemes make it possible to explore only relatively low lying regions of the landscape by progressively building up the bias toward the negative of the free energy surface so that free energy barriers are eliminated. Most schemes use the final bias as their best estimate of the free energy surface. We show that large gains in computational efficiency, as measured by the reduction of time to solution, can be obtained by separating the bias used for dynamics from the final free energy reconstruction itself. We find that biasing with metadynamics, measuring a free energy gradient estimator, and reconstructing using Gaussian process regression can give an order of magnitude reduction in computational cost.

  3. Effects of Surface Nonuniformities on the Mean Transverse Energy from Photocathodes

    Science.gov (United States)

    Karkare, Siddharth; Bazarov, Ivan

    2015-08-01

    The performance of photoinjectors is limited by the lowest value of the mean transverse energy of the electrons obtained from photocathodes. The factors that influence the mean transverse energy are poorly understood. In this paper, we develop models to calculate the effect of spatial work-function variations and subnanometer-scale roughness and surface defects on the mean transverse energy. We show that these can limit the lowest value of mean transverse energy achieved and that atomically perfect surfaces will be required to further reduce the mean transverse energy obtained from photocathodes.

  4. RNA secondary structure prediction with pseudoknots: Contribution of algorithm versus energy model.

    Science.gov (United States)

    Jabbari, Hosna; Wark, Ian; Montemagno, Carlo

    2018-01-01

    RNA is a biopolymer with various applications inside the cell and in biotechnology. Structure of an RNA molecule mainly determines its function and is essential to guide nanostructure design. Since experimental structure determination is time-consuming and expensive, accurate computational prediction of RNA structure is of great importance. Prediction of RNA secondary structure is relatively simpler than its tertiary structure and provides information about its tertiary structure, therefore, RNA secondary structure prediction has received attention in the past decades. Numerous methods with different folding approaches have been developed for RNA secondary structure prediction. While methods for prediction of RNA pseudoknot-free structure (structures with no crossing base pairs) have greatly improved in terms of their accuracy, methods for prediction of RNA pseudoknotted secondary structure (structures with crossing base pairs) still have room for improvement. A long-standing question for improving the prediction accuracy of RNA pseudoknotted secondary structure is whether to focus on the prediction algorithm or the underlying energy model, as there is a trade-off on computational cost of the prediction algorithm versus the generality of the method. The aim of this work is to argue when comparing different methods for RNA pseudoknotted structure prediction, the combination of algorithm and energy model should be considered and a method should not be considered superior or inferior to others if they do not use the same scoring model. We demonstrate that while the folding approach is important in structure prediction, it is not the only important factor in prediction accuracy of a given method as the underlying energy model is also as of great value. Therefore we encourage researchers to pay particular attention in comparing methods with different energy models.

  5. Application of the strain energy for fatigue life prediction (LCF) of metals by the energy-based criterion

    International Nuclear Information System (INIS)

    Shahram Shahrooi; Ibrahim Henk Metselaar; Zainul Huda; Ghezavati, H.R.

    2009-01-01

    Full text: In this study, the plastic strain energy under multiaxial fatigue condition has been calculated in the cyclic plasticity models by the stress-strain hysteresis loops. Then, using the results of these models, the fatigue lives in energy-based fatigue model is predicted and compared to experimental data. Moreover, a weighting factor on shear plastic work is presented to decrease the life factors in the model fatigue. (author)

  6. Surface characterization by energy distribution measurements of secondary electrons and of ion-induced electrons

    International Nuclear Information System (INIS)

    Bauer, H.E.; Seiler, H.

    1988-01-01

    Instruments for surface microanalysis (e.g. scanning electron or ion microprobes, emission electron or ion microscopes) use the current of emitted secondary electrons or of emitted ion-induced electrons for imaging of the analysed surface. These currents, integrating over all energies of the emitted low energy electrons, are however, not well suited to surface analytical purposes. On the contrary, the energy distribution of these electrons is extremely surface-sensitive with respect to shape, size, width, most probable energy, and cut-off energy. The energy distribution measurements were performed with a cylindrical mirror analyser and converted into N(E), if necessary. Presented are energy spectra of electrons released by electrons and argon ions of some contaminated and sputter cleaned metals, the change of the secondary electron energy distribution from oxidized aluminium to clean aluminium, and the change of the cut-off energy due to work function change of oxidized aluminium, and of a silver layer on a platinum sample. The energy distribution of the secondary electrons often shows detailed structures, probably due to low-energy Auger electrons, and is broader than the energy distribution of ion-induced electrons of the same object point. (author)

  7. Predictive tool of energy performance of cold storage in agrifood industries: The Portuguese case study

    International Nuclear Information System (INIS)

    Nunes, José; Neves, Diogo; Gaspar, Pedro D.; Silva, Pedro D.; Andrade, Luís P.

    2014-01-01

    Highlights: • A predictive tool for assessment of the energy performance in agrifood industries that use cold storage is developed. • The correlations used by the predictive tool result from the greatest number of data sets collected to date in Portugal. • Strong relationships between raw material, energy consumption and volume of cold stores were established. • Case studies were analyzed that demonstrate the applicability of the tool. • The tool results are useful in the decision-making process of practice measures for the improvement of energy efficiency. - Abstract: Food processing and conservation represent decisive factors for the sustainability of the planet given the significant growth of the world population in the last decades. Therefore, the cooling process during the manufacture and/or storage of food products has been subject of study and improvement in order to ensure the food supply with good quality and safety. A predictive tool for assessment of the energy performance in agrifood industries that use cold storage is developed in order to contribute to the improvement of the energy efficiency of this industry. The predictive tool is based on a set of characteristic correlated parameters: amount of raw material annually processed, annual energy consumption and volume of cold rooms. Case studies of application of the predictive tool consider industries in the meat sector, specifically slaughterhouses. The results obtained help on the decision-making of practice measures for improvement of the energy efficiency in this industry

  8. Prediction of binding free energy for adsorption of antimicrobial peptide lactoferricin B on a POPC membrane

    Science.gov (United States)

    Vivcharuk, Victor; Tomberli, Bruno; Tolokh, Igor S.; Gray, C. G.

    2008-03-01

    Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05±0.39kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics.

  9. Microclimatic models. Estimation of components of the energy balance over land surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Heikinheimo, M.; Venaelaeinen, A.; Tourula, T. [Finnish Meteorological Inst., Helsinki (Finland). Air Quality Dept.

    1996-12-31

    Climates at regional scale are strongly dependent on the interaction between atmosphere and its lower boundary, the oceans and the land surface mosaic. Land surfaces influence climate through their albedo, and the aerodynamic roughness, the processes of the biosphere and many soil hydrological properties; all these factors vary considerably geographically. Land surfaces receive a certain portion of the solar irradiance depending on the cloudiness, atmospheric transparency and surface albedo. Short-wave solar irradiance is the source of the heat energy exchange at the earth`s surface and also regulates many biological processes, e.g. photosynthesis. Methods for estimating solar irradiance, atmospheric transparency and surface albedo were reviewed during the course of this project. The solar energy at earth`s surface is consumed for heating the soil and the lower atmosphere. Where moisture is available, evaporation is one of the key components of the surface energy balance, because the conversion of liquid water into water vapour consumes heat. The evaporation process was studied by carrying out field experiments and testing parameterisation for a cultivated agricultural surface and for lakes. The micrometeorological study over lakes was carried out as part of the international `Northern Hemisphere Climatic Processes Experiment` (NOPEX/BAHC) in Sweden. These studies have been aimed at a better understanding of the energy exchange processes of the earth`s surface-atmosphere boundary for a more accurate and realistic parameterisation of the land surface in atmospheric models

  10. Microclimatic models. Estimation of components of the energy balance over land surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Heikinheimo, M; Venaelaeinen, A; Tourula, T [Finnish Meteorological Inst., Helsinki (Finland). Air Quality Dept.

    1997-12-31

    Climates at regional scale are strongly dependent on the interaction between atmosphere and its lower boundary, the oceans and the land surface mosaic. Land surfaces influence climate through their albedo, and the aerodynamic roughness, the processes of the biosphere and many soil hydrological properties; all these factors vary considerably geographically. Land surfaces receive a certain portion of the solar irradiance depending on the cloudiness, atmospheric transparency and surface albedo. Short-wave solar irradiance is the source of the heat energy exchange at the earth`s surface and also regulates many biological processes, e.g. photosynthesis. Methods for estimating solar irradiance, atmospheric transparency and surface albedo were reviewed during the course of this project. The solar energy at earth`s surface is consumed for heating the soil and the lower atmosphere. Where moisture is available, evaporation is one of the key components of the surface energy balance, because the conversion of liquid water into water vapour consumes heat. The evaporation process was studied by carrying out field experiments and testing parameterisation for a cultivated agricultural surface and for lakes. The micrometeorological study over lakes was carried out as part of the international `Northern Hemisphere Climatic Processes Experiment` (NOPEX/BAHC) in Sweden. These studies have been aimed at a better understanding of the energy exchange processes of the earth`s surface-atmosphere boundary for a more accurate and realistic parameterisation of the land surface in atmospheric models

  11. Dose Prediction for surface nuclear explosions: case studies for Semipalatinsk and Lop Nur tests

    International Nuclear Information System (INIS)

    Takada, Jun

    2008-01-01

    Dose prediction method RAPS after surface nuclear explosion has been developed by using the empirical dose function of USA nuclear test. This method which provides us external total dose, dose rate at any distant, at any time for any yield of nuclear explosion, is useful for radiation protection in case of nuclear events such as terrorism and nuclear war. The validity of RAPS has been confirmed by application to historical surface nuclear test explosions. The first test case study which was done for the first test explosion of the former USSR at the Semipalatinsk Nuclear Test Site on August 29th 1949, shows a good agreement with luminescence dosimetry on a brick. This dose prediction method was applied nuclear tests in Lop Nur. The results indicate dangerous nuclear radiation influences including fatal risk in the wide Uygur area. (author)

  12. Stage I surface crack formation in thermal fatigue: A predictive multi-scale approach

    International Nuclear Information System (INIS)

    Osterstock, S.; Robertson, C.; Sauzay, M.; Aubin, V.; Degallaix, S.

    2010-01-01

    A multi-scale numerical model is developed, predicting the formation of stage I cracks, in thermal fatigue loading conditions. The proposed approach comprises 2 distinct calculation steps. Firstly, the number of cycles to micro-crack initiation is determined, in individual grains. The adopted initiation model depends on local stress-strain conditions, relative to sub-grain plasticity, grain orientation and grain deformation incompatibilities. Secondly, 2-4 grains long surface cracks (stage I) is predicted, by accounting for micro-crack coalescence, in 3 dimensions. The method described in this paper is applied to a 500 grains aggregate, loaded in representative thermal fatigue conditions. Preliminary results provide quantitative insight regarding position, density, spacing and orientations of stage I surface cracks and subsequent formation of crack networks. The proposed method is fully deterministic, provided all grain crystallographic orientations and micro-crack linking thresholds are specified. (authors)

  13. Prediction of abrupt reservoir compaction and surface subsidence due to pore collapse in carbonates

    Energy Technology Data Exchange (ETDEWEB)

    Smits, R.M.M.; de Waal, A.; van Kooten, J.F.C.

    1986-01-01

    A new procedure has been developed to predict the abrupt in-situ compaction and the associated surface subsidence above high-porosity carbonate fields showing pore collapse. The approach is based on an extensive laboratory compaction study in which the effects of carbonate type, porosity, core preparation, pore saturant, horizontal to vertical stress ratio and loading rate on the pore collapse behaviour were investigated. For each carbonate type a trendline was established describing the relationship between the porosity after collapse and the vertical effective stress. This trendline concept, in combination with existing subsidence models, enables reservoir compaction and surface subsidence to be predicted on the basis of wireline porosity logs. Static and dynamic elastic constants were found to be uncorrelated during pore collapse. The position of the trendline depends strongly on carbonate type, pore saturant, loading rate and stress ratio. Therefore procedures are given to derive the correct in-situ trendline from laboratory compaction experiments.

  14. Prediction of abrupt reservoir compaction and surface subsidence caused by pore collapse in carbonates

    Energy Technology Data Exchange (ETDEWEB)

    Smits, R.M.M.; De Waal, J.A.; Van Kootan, J.F.C.

    1988-06-01

    A new procedure has been developed to predict the abrupt in-situ compaction and the associated surface subsidence above high-porosity carbonate fields that show pore collapse. The approach is based on an extensive laboratory compaction study in which the effects of carbonate type, porosity, core preparation, pore saturant, horizontal/vertical stress ratio, and loading rate on pore-collapse behavior were investigated. For a number of carbonate types, a trendline was established that describes the relationship between the porosity after collapse and the vertical effective stress. This trendline concept, in combination with existing subsidence models, enables reservoir compaction and surface subsidence to be predicted on the basis of wireline porosity logs. Static and dynamic elastic constants were found to be uncorrelated during pore collapse. The position of the trendline depends strongly on carbonate type, pore saturant, loading rate, and stress ratio. Therefore, procedures are given to derive the correct in-situ trendline from laboratory compaction experiments.

  15. Predicting East African spring droughts using Pacific and Indian Ocean sea surface temperature indices

    Science.gov (United States)

    Funk, Christopher C.; Hoell, Andrew; Shukla, Shraddhanand; Blade, Ileana; Liebmann, Brant; Roberts, Jason B.; Robertson, Franklin R.

    2014-01-01

    In southern Ethiopia, Eastern Kenya, and southern Somalia poor boreal spring rains in 1999, 2000, 2004, 2007, 2008, 2009 and 2011 contributed to severe food insecurity and high levels of malnutrition. Predicting rainfall deficits in this region on seasonal and decadal time frames can help decision makers support disaster risk reduction while guiding climate-smart adaptation and agricultural development. Building on recent research that links more frequent droughts to a stronger Walker Circulation, warming in the Indo-Pacific warm pool, and an increased western Pacific sea surface temperature (SST) gradient, we explore the dominant modes of East African rainfall variability, links between these modes and sea surface temperatures, and a simple index-based monitoring-prediction system suitable for drought early warning.

  16. Radiation exchange between persons and surfaces for building energy simulations

    DEFF Research Database (Denmark)

    Vorre, Mette Havgaard; Jensen, Rasmus Lund; Dreau, Jerome Le

    2015-01-01

    Thermal radiation within buildings is a significant component of thermal comfort. Typically the methods applied for calculating view factors between a person and its building surfaces requires great computational time. This research developed a view factor calculation method suitable for building...

  17. Predicting the minimum liquid surface tension activity of pseudomonads expressing biosurfactants.

    Science.gov (United States)

    Mohammed, I U; Deeni, Y; Hapca, S M; McLaughlin, K; Spiers, A J

    2015-01-01

    Bacteria produce a variety of biosurfactants capable of significantly reducing liquid (aqueous) surface tension (γ) with a range of biological roles and biotechnological uses. To determine the lowest achievable surface tension (γMin ), we tested a diverse collection of Pseudomonas-like isolates from contaminated soil and activated sludge and identified those expressing biosurfactants by drop-collapse assay. Liquid surface tension-reducing ability was quantitatively determined by tensiometry, with 57 isolates found to significantly lower culture supernatant surface tensions to 24·5-49·1 mN m(-1) . Differences in biosurfactant behaviour determined by foaming, emulsion and oil-displacement assays were also observed amongst isolates producing surface tensions of 25-27 mN m(-1) , suggesting that a range of structurally diverse biosurfactants were being expressed. Individual distribution identification (IDI) analysis was used to identify the theoretical probability distribution that best fitted the surface tension data, which predicted a γMin of 24·24 mN m(-1) . This was in agreement with predictions based on earlier work of published mixed bacterial spp. data, suggesting a fundamental limit to the ability of bacterial biosurfactants to reduce surface tensions in aqueous systems. This implies a biological restriction on the synthesis and export of these agents or a physical-chemical restriction on their functioning once produced. Numerous surveys of biosurfactant-producing bacteria have been conducted, but only recently has an attempt been made to predict the minimum liquid surface tension these surface-active agents can achieve. Here, we determine a theoretical minimum of 24 mN m(-1) by statistical analysis of tensiometry data, suggesting a fundamental limit for biosurfactant activity in bacterial cultures incubated under standard growth conditions. This raises a challenge to our understanding of biosurfactant expression, secretion and function, as well as

  18. Free energy surfaces from nonequilibrium processes without work measurement

    Science.gov (United States)

    Adib, Artur B.

    2006-04-01

    Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is considered, wherein the system is prepared and released from a nonequilibrium state, and no external work is involved during its observation. For such "clamp-and-release" processes, a simple strategy for the estimation of equilibrium free energies is offered. The method is illustrated with numerical simulations and analyzed in the context of tethered single-molecule experiments.

  19. Earthquake Energy Distribution along the Earth Surface and Radius

    International Nuclear Information System (INIS)

    Varga, P.; Krumm, F.; Riguzzi, F.; Doglioni, C.; Suele, B.; Wang, K.; Panza, G.F.

    2010-07-01

    The global earthquake catalog of seismic events with M W ≥ 7.0, for the time interval from 1950 to 2007, shows that the depth distribution of earthquake energy release is not uniform. The 90% of the total earthquake energy budget is dissipated in the first ∼30km, whereas most of the residual budget is radiated at the lower boundary of the transition zone (410 km - 660 km), above the upper-lower mantle boundary. The upper border of the transition zone at around 410 km of depth is not marked by significant seismic energy release. This points for a non-dominant role of the slabs in the energy budged of plate tectonics. Earthquake number and energy release, although not well correlated, when analysed with respect to the latitude, show a decrease toward the polar areas. Moreover, the radiated energy has the highest peak close to (±5 o ) the so-called tectonic equator defined by Crespi et al. (2007), which is inclined about 30 o with respect to the geographic equator. At the same time the presence of a clear axial co- ordination of the radiated seismic energy is demonstrated with maxima at latitudes close to critical (±45 o ). This speaks about the presence of external forces that influence seismicity and it is consistent with the fact that Gutenberg-Richter law is linear, for events with M>5, only when the whole Earth's seismicity is considered. These data are consistent with an astronomical control on plate tectonics, i.e., the despinning (slowing of the Earth's angular rotation) of the Earth's rotation caused primarily by the tidal friction due to the Moon. The mutual position of the shallow and ∼660 km deep earthquake energy sources along subduction zones allows us to conclude that they are connected with the same slab along the W-directed subduction zones, but they may rather be disconnected along the opposed E-NE-directed slabs, being the deep seismicity controlled by other mechanisms. (author)

  20. Predicting the Occurrence of Cave-Inhabiting Fauna Based on Features of the Earth Surface Environment.

    Science.gov (United States)

    Christman, Mary C; Doctor, Daniel H; Niemiller, Matthew L; Weary, David J; Young, John A; Zigler, Kirk S; Culver, David C

    2016-01-01

    One of the most challenging fauna to study in situ is the obligate cave fauna because of the difficulty of sampling. Cave-limited species display patchy and restricted distributions, but it is often unclear whether the observed distribution is a sampling artifact or a true restriction in range. Further, the drivers of the distribution could be local environmental conditions, such as cave humidity, or they could be associated with surface features that are surrogates for cave conditions. If surface features can be used to predict the distribution of important cave taxa, then conservation management is more easily obtained. We examined the hypothesis that the presence of major faunal groups of cave obligate species could be predicted based on features of the earth surface. Georeferenced records of cave obligate amphipods, crayfish, fish, isopods, beetles, millipedes, pseudoscorpions, spiders, and springtails within the area of Appalachian Landscape Conservation Cooperative in the eastern United States (Illinois to Virginia and New York to Alabama) were assigned to 20 x 20 km grid cells. Habitat suitability for these faunal groups was modeled using logistic regression with twenty predictor variables within each grid cell, such as percent karst, soil features, temperature, precipitation, and elevation. Models successfully predicted the presence of a group greater than 65% of the time (mean = 88%) for the presence of single grid cell endemics, and for all faunal groups except pseudoscorpions. The most common predictor variables were latitude, percent karst, and the standard deviation of the Topographic Position Index (TPI), a measure of landscape rugosity within each grid cell. The overall success of these models points to a number of important connections between the surface and cave environments, and some of these, especially soil features and topographic variability, suggest new research directions. These models should prove to be useful tools in predicting the

  1. Use of NMR and NMR Prediction Software to Identify Components in Red Bull Energy Drinks

    Science.gov (United States)

    Simpson, Andre J.; Shirzadi, Azadeh; Burrow, Timothy E.; Dicks, Andrew P.; Lefebvre, Brent; Corrin, Tricia

    2009-01-01

    A laboratory experiment designed as part of an upper-level undergraduate analytical chemistry course is described. Students investigate two popular soft drinks (Red Bull Energy Drink and sugar-free Red Bull Energy Drink) by NMR spectroscopy. With assistance of modern NMR prediction software they identify and quantify major components in each…

  2. Reliability Prediction Approaches For Domestic Intelligent Electric Energy Meter Based on IEC62380

    Science.gov (United States)

    Li, Ning; Tong, Guanghua; Yang, Jincheng; Sun, Guodong; Han, Dongjun; Wang, Guixian

    2018-01-01

    The reliability of intelligent electric energy meter is a crucial issue considering its large calve application and safety of national intelligent grid. This paper developed a procedure of reliability prediction for domestic intelligent electric energy meter according to IEC62380, especially to identify the determination of model parameters combining domestic working conditions. A case study was provided to show the effectiveness and validation.

  3. Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

    Science.gov (United States)

    Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

    2011-01-01

    This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

  4. Morphological Evolution of Pit-Patterned Si(001) Substrates Driven by Surface-Energy Reduction

    Science.gov (United States)

    Salvalaglio, Marco; Backofen, Rainer; Voigt, Axel; Montalenti, Francesco

    2017-09-01

    Lateral ordering of heteroepitaxial islands can be conveniently achieved by suitable pit-patterning of the substrate prior to deposition. Controlling shape, orientation, and size of the pits is not trivial as, being metastable, they can significantly evolve during deposition/annealing. In this paper, we exploit a continuum model to explore the typical metastable pit morphologies that can be expected on Si(001), depending on the initial depth/shape. Evolution is predicted using a surface-diffusion model, formulated in a phase-field framework, and tackling surface-energy anisotropy. Results are shown to nicely reproduce typical metastable shapes reported in the literature. Moreover, long time scale evolutions of pit profiles with different depths are found to follow a similar kinetic pathway. The model is also exploited to treat the case of heteroepitaxial growth involving two materials characterized by different facets in their equilibrium Wulff's shape. This can lead to significant changes in morphologies, such as a rotation of the pit during deposition as evidenced in Ge/Si experiments.

  5. Surface structure of VN0.89(100) determined by low-energy electron diffraction

    International Nuclear Information System (INIS)

    Gauthier, Y.; Joly, Y.; Rundgren, J.; Johansson, L.I.; Wincott, P.

    1990-01-01

    The structure of the (100) surface of substoichiometric vanadium nitride was studied by low-energy electron diffraction on a VN 0.89 (100) sample. A simple 1x1 (100) diffractogram was observed. To describe the electron scattering in substoichiometric VN we apply the averaged t-matrix approximation to the nitrogen atoms. We find that the best structural model is one having no nitrogen vacancies in the surface region. It turns out that the first layer is rippled with the N atoms displaced 0.17 A above the subplane of V atoms, that the spacing between this subplane and the second layer is 1.92 A, and that the spacing between the second and the third layer is 2.08 A. In relation to the (100) spacing of the bulk, 2.06 A, these spacings are 6.8% contracted and 1% expanded, respectively. The Debye temperature of VN is found to be 660 K in good agreement with a prediction from entropy data and from neutron diffraction and helium-ion channeling experiments

  6. Prediction of electric energy consumption in Cuba for the period 2000-2015

    International Nuclear Information System (INIS)

    Garcia Rodirguez, B

    1999-01-01

    This paper consists on a prediction of the growth in electric energy consumption in Cuba, for the period 2000-2015 and with respect to 1990, it also considers the specific features of the National Electroenergetic System. Validated Guidelines in accordance with the Delphi method, which incorporates the basis characteristics considered by international programs for these predictions, were used for this purpose. From the analysis of the behaviour in power consumption of the different consumers and of the expected changes in them according to the expected scenarios, a prediction on the growth in the demand of electric energy is made

  7. Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

    Science.gov (United States)

    Westermaier, Yvonne; Ruiz-Carmona, Sergio; Theret, Isabelle; Perron-Sierra, Françoise; Poissonnet, Guillaume; Dacquet, Catherine; Boutin, Jean A; Ducrot, Pierre; Barril, Xavier

    2017-08-01

    The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a molecular dynamics (MD)-based approach can be used to predict the free energy of small molecules, and to provide priorities for the synthesis and the validation via in vitro tests. Here, we study the dynamics and energetics of the nuclear receptor REV-ERBα with its co-repressor NCoR and 35 novel agonists. Our in silico approach combines molecular docking, molecular dynamics (MD), solvent-accessible surface area (SASA) and molecular mechanics poisson boltzmann surface area (MMPBSA) calculations. While docking yielded initial hints on the binding modes, their stability was assessed by MD. The SASA calculations revealed that the presence of the ligand led to a higher exposure of hydrophobic REV-ERB residues for NCoR recruitment. MMPBSA was very successful in ranking ligands by potency in a retrospective and prospective manner. Particularly, the prospective MMPBSA ranking-based validations for four compounds, three predicted to be active and one weakly active, were confirmed experimentally.

  8. Improvement of Polytetrafluoroethylene Surface Energy by Repetitive Pulse Non-Thermal Plasma Treatment in Atmospheric Air

    International Nuclear Information System (INIS)

    Yang Guoqing; Zhang Guanjun; Zhang Wenyuan

    2011-01-01

    Improvement of polytetrafluoroethylene surface energy by non-thermal plasma treatment is presented, using a nanosecond-positive-edge repetitive pulsed dielectric barrier discharge generator in atmospheric air. The electrical parameters including discharging power, peak and density of micro-discharge current were calculated, and the electron energy was estimated. Surface treatment experiments of polytetrafluoroethylene films were conducted for both different applied voltages and different treating durations. Results show that the surface energy of polytetrafluoroethylene film could be improved to 40 mJ/m 2 or more by plasma treatment. Surface roughness measurement and surface X-ray photoelectron spectroscopy analysis indicate that there are chemical etching and implantation of polar oxygen groups in the sample surface treating process, resulting in the improvement of the sample surface energy. Compared with an AC source of 50 Hz, the dielectric barrier discharges generated by a repetitive pulsed source could provide higher peak power, lower mean power, larger micro-discharge current density and higher electron energy. Therefore, with the same applied peak voltage and treating duration, the improvement of polytetrafluoroethylene surface energy using repetitive pulsed plasma is more effective, and the plasma treatment process based on repetitive pulsed dielectric barrier discharges in air is thus feasible and applicable.

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

    Science.gov (United States)

    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.

  10. Evolution of rotating stars. III. Predicted surface rotation velocities for stars which conserve total angular momentum

    International Nuclear Information System (INIS)

    Endal, A.S.; Sofia, S.

    1979-01-01

    Predicted surface rotation velocities are presented for Population I stars at 10, 7, 5, 3, and 1.5M/sub sun/. The surface velocities have been computed for three different cases of angular momentum redistribution: no radial redistribution (rotation on decoupled shells), complete redistribution (rigid-body rotation), and partial redistribution as predicted by detailed consideration of circulation currents in rotation stars. The velocities for these cases are compared to each other and to observed stellar rotation rates (upsilon sin i).Near the main sequence, rotational effects can substantially reduce the moment of inertia of a star, so nonrotating models consistently underestimate the expected velocities for evolving stars. The magnitude of these effects is sufficient to explain the large numbers of Be stars and, perhaps, to explain the bimodal distribution of velocities observed for the O stars.On the red giant branch, angular momentum redistribution reduces the surface velocity by a factor of 2 or more, relative to the velocity expected for no radial redistribution. This removes the discrepancy between predicted and observed rotation rates for the K giants and makes it unlikely that these stars lose significant amounts of angular momentum by stellar winds. Our calculations indicate that improved observations (by the Fourier-transform technique) of the red giants in the Hyades cluster can be used to determine how angular momentum is redistributed by convection

  11. Ocean surface waves in Hurricane Ike (2008) and Superstorm Sandy (2012): Coupled model predictions and observations

    Science.gov (United States)

    Chen, Shuyi S.; Curcic, Milan

    2016-07-01

    Forecasting hurricane impacts of extreme winds and flooding requires accurate prediction of hurricane structure and storm-induced ocean surface waves days in advance. The waves are complex, especially near landfall when the hurricane winds and water depth varies significantly and the surface waves refract, shoal and dissipate. In this study, we examine the spatial structure, magnitude, and directional spectrum of hurricane-induced ocean waves using a high resolution, fully coupled atmosphere-wave-ocean model and observations. The coupled model predictions of ocean surface waves in Hurricane Ike (2008) over the Gulf of Mexico and Superstorm Sandy (2012) in the northeastern Atlantic and coastal region are evaluated with the NDBC buoy and satellite altimeter observations. Although there are characteristics that are general to ocean waves in both hurricanes as documented in previous studies, wave fields in Ike and Sandy possess unique properties due mostly to the distinct wind fields and coastal bathymetry in the two storms. Several processes are found to significantly modulate hurricane surface waves near landfall. First, the phase speed and group velocities decrease as the waves become shorter and steeper in shallow water, effectively increasing surface roughness and wind stress. Second, the bottom-induced refraction acts to turn the waves toward the coast, increasing the misalignment between the wind and waves. Third, as the hurricane translates over land, the left side of the storm center is characterized by offshore winds over very short fetch, which opposes incoming swell. Landfalling hurricanes produce broader wave spectra overall than that of the open ocean. The front-left quadrant is most complex, where the combination of windsea, swell propagating against the wind, increasing wind-wave stress, and interaction with the coastal topography requires a fully coupled model to meet these challenges in hurricane wave and surge prediction.

  12. Nanoscale control of energy and matter in plasma-surface interactions: Toward energy- and matter-efficient nanotech

    International Nuclear Information System (INIS)

    Ostrikov, K.

    2011-01-01

    The approach to control the elementary processes of plasma-surface interactions to direct the fluxes of energy and matter at nano- and subnanometer scales is introduced. This ability is related to the solution of the grand challenge of directing energy and matter at nanoscales and is critical for the renewable energy and energy-efficient technologies for a sustainable future development. The examples of deterministic synthesis of self-organized arrays of metastable nanostructures in the size range beyond the reach of the present-day nanofabrication are considered to illustrate this possibility. By using precisely controlled and kinetically fast nanoscale transfer of energy and matter under nonequilibrium conditions and harnessing numerous plasma-specific controls of species creation, delivery to the surface, nucleation, and large-scale self-organization of nuclei and nanostructures, the arrays of metastable nanostructures can be created, arranged, stabilized, and further processed to meet the specific requirements of the envisaged applications.

  13. Reconnoitering the effect of shallow groundwater on land surface temperature and surface energy balance using MODIS and SEBS

    Directory of Open Access Journals (Sweden)

    F. Alkhaier

    2012-07-01

    Full Text Available The possibility of observing shallow groundwater depth and areal extent using satellite measurements can support groundwater models and vast irrigation systems management. Moreover, these measurements can help to include the effect of shallow groundwater on surface energy balance within land surface models and climate studies, which broadens the methods that yield more reliable and informative results. To examine the capacity of MODIS in detecting the effect of shallow groundwater on land surface temperature and the surface energy balance in an area within Al-Balikh River basin in northern Syria, we studied the interrelationship between in-situ measured water table depths and land surface temperatures measured by MODIS. We, also, used the Surface Energy Balance System (SEBS to calculate surface energy fluxes, evaporative fraction and daily evaporation, and inspected their relationships with water table depths. We found out that the daytime temperature increased while the nighttime temperature decreased when the depth of the water table increased. And, when the water table depth increased, net radiation, latent and ground heat fluxes, evaporative fraction and daily evaporation decreased, while sensible heat flux increased. This concords with the findings of a companion paper (Alkhaier et al., 2012. The observed clear relationships were the result of meeting both conditions that were concluded in the companion paper, i.e. high potential evaporation and big contrast in day-night temperature. Moreover, the prevailing conditions in this study area helped SEBS to yield accurate estimates. Under bare soil conditions and under the prevailing weather conditions, we conclude that MODIS is suitable for detecting the effect of shallow groundwater because it has proper imaging times and adequate sensor accuracy; nevertheless, its coarse spatial resolution is disadvantageous.

  14. Integrating water exclusion theory into βcontacts to predict binding free energy changes and binding hot spots

    Science.gov (United States)

    2014-01-01

    Background Binding free energy and binding hot spots at protein-protein interfaces are two important research areas for understanding protein interactions. Computational methods have been developed previously for accurate prediction of binding free energy change upon mutation for interfacial residues. However, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results This work proposes a new method, βACV ASA , to predict the change of binding free energy after alanine mutations. βACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector (ACV). A β contact between two atoms is a direct contact without being interrupted by any other atom between them. A β contact’s potential contribution to protein binding is also supposed to be inversely proportional to its ASA to follow the water exclusion hypothesis of binding hot spots. Tested on a dataset of 396 alanine mutations, our method is found to be superior in classification performance to many other methods, including Robetta, FoldX, HotPOINT, an ACV method of β contacts without ASA integration, and ACV ASA methods (similar to βACV ASA but based on distance-cutoff contacts). Based on our data analysis and results, we can draw conclusions that: (i) our method is powerful in the prediction of binding free energy change after alanine mutation; (ii) β contacts are better than distance-cutoff contacts for modeling the well-organized protein-binding interfaces; (iii) β contacts usually are only a small fraction number of the distance-based contacts; and (iv) water exclusion is a necessary condition for a residue to become a binding hot spot. Conclusions βACV ASA is designed using the advantages of both β contacts and water exclusion. It is an excellent tool to predict binding free energy changes and binding hot spots after alanine mutation. PMID:24568581

  15. An Analytical Model for Prediction of Magnetic Flux Leakage from Surface Defects in Ferromagnetic Tubes

    Directory of Open Access Journals (Sweden)

    Suresh V.

    2016-02-01

    Full Text Available In this paper, an analytical model is proposed to predict magnetic flux leakage (MFL signals from the surface defects in ferromagnetic tubes. The analytical expression consists of elliptic integrals of first kind based on the magnetic dipole model. The radial (Bz component of leakage fields is computed from the cylindrical holes in ferromagnetic tubes. The effectiveness of the model has been studied by analyzing MFL signals as a function of the defect parameters and lift-off. The model predicted results are verified with experimental results and a good agreement is observed between the analytical and the experimental results. This analytical expression could be used for quick prediction of MFL signals and also input data for defect reconstructions in inverse MFL problem.

  16. Calibration and combination of monthly near-surface temperature and precipitation predictions over Europe

    Science.gov (United States)

    Rodrigues, Luis R. L.; Doblas-Reyes, Francisco J.; Coelho, Caio A. S.

    2018-02-01

    A Bayesian method known as the Forecast Assimilation (FA) was used to calibrate and combine monthly near-surface temperature and precipitation outputs from seasonal dynamical forecast systems. The simple multimodel (SMM), a method that combines predictions with equal weights, was used as a benchmark. This research focuses on Europe and adjacent regions for predictions initialized in May and November, covering the boreal summer and winter months. The forecast quality of the FA and SMM as well as the single seasonal dynamical forecast systems was assessed using deterministic and probabilistic measures. A non-parametric bootstrap method was used to account for the sampling uncertainty of the forecast quality measures. We show that the FA performs as well as or better than the SMM in regions where the dynamical forecast systems were able to represent the main modes of climate covariability. An illustration with the near-surface temperature over North Atlantic, the Mediterranean Sea and Middle-East in summer months associated with the well predicted first mode of climate covariability is offered. However, the main modes of climate covariability are not well represented in most situations discussed in this study as the seasonal dynamical forecast systems have limited skill when predicting the European climate. In these situations, the SMM performs better more often.

  17. Band energy control of molybdenum oxide by surface hydration

    Energy Technology Data Exchange (ETDEWEB)

    Butler, Keith T., E-mail: k.t.butler@bath.ac.uk; Walsh, Aron [Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Crespo-Otero, Rachel [School of Biological and Chemical Sciences, Queen Mary University London, Mile End Road, London E1 4NS (United Kingdom); Buckeridge, John; Scanlon, David O. [University College London, Kathleen Lonsdale Materials Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Bovill, Edward; Lidzey, David [Department of Physics and Astronomy, University of Sheffield, Hicks Building, Hounsfield Road, Sheffield S3 7RH (United Kingdom)

    2015-12-07

    The application of oxide buffer layers for improved carrier extraction is ubiquitous in organic electronics. However, the performance is highly susceptible to processing conditions. Notably, the interface stability and electronic structure is extremely sensitive to the uptake of ambient water. In this study we use density functional theory calculations to asses the effects of adsorbed water on the electronic structure of MoO{sub x}, in the context of polymer-fullerene solar cells based on PCDTBT. We obtain excellent agreement with experimental values of the ionization potential for pristine MoO{sub 3} (010). We find that IP and EA values can vary by as much as 2.5 eV depending on the oxidation state of the surface and that adsorbed water can either increase or decrease the IP and EA depending on the concentration of surface water.

  18. Optical emission from low-energy ion-surface collisions

    International Nuclear Information System (INIS)

    White, C.W.; Thomas, E.W.; Van der Weg, W.F.; Tolk, N.H.

    1977-01-01

    Impact of energetic heavy particles on surfaces gives rise to emission of optical radiation from reflected particles, sputtered particles and also from excited states of the solid. The present status of research in this area is reviewed with emphasis on understanding the basic mechanisms which give rise to formation of excited states. The spectral line shape from ejected atoms may be analyzed to provide information on the distribution of speeds and directions of the excited species; the line intensity provides a measure of the probability for creating the state. Formation of excited species is related both to the collision processes within the solid and also to the interaction of the recoiling ejected species with the target surface. Most ejected species are atomic but important examples of ejected molecules are also discussed. Luminescence induced in the solid itself is related to recombination of electron hole pairs and is related significantly to the presence of defects

  19. Analysis of meteorological data and the surface energy balance of Keqicar Glacier, Tien Shan, China

    Science.gov (United States)

    Zhang, Y.; Liu, S.; Fujita, K.; Han, H.; Li, J.

    2009-04-01

    Northwestern China currently experiences a climate change with fundamental consequences for the hydrological cycle. In the strongly arid region where water resources are essential for agriculture and food production, glaciers represent important water resources, contributing significantly to streamflow. The debris is an important glaciological feature of the region and has major impact on melt rates. It is essential to understand and quantify the interaction of climate and sub-debris melt in order to assess the current situation and to predict future water yield. Note that the surface energy balance determines glacier melt. However, little is known about the variability characteristics of the surface energy fluxes in this region. For this reason, we set up two automatic weather stuation (AWSs) in the ablation area of Keqicar Glacier. Keqicar Glacier is located in the Tarim River basin (largest inland river basin in China), southwestern Tien Shan, China. It is a representative debris-covered glacier with a length of 26.0 km and a total surface area of 83.6 km2. The thickness of the debris layer varies from 0.0 to 2.50 m in general. In some places large rocks are piled up to several meters. In this study, we report on analysis of meteorological data for the period 1 July-13 September 2003, from two automatic weather stations, aimed at studying the relationship between climate and ablation. One station is located on the lower part of the ablation area where the glacier is covered by debris layer, and the other near the equilibrium line altitude (ELA). All sensors were sampled every 10 seconds, and data were stored as hourly averages. The stations were visited regularly for maintenance at two weeks intervals depending on the weather conditions and location of the AWS. A total of 17 ablation stakes were drilled into the glacier at different elevations to monitor glacier melt during the study period. Readings were taken regularly in connection with AWS maintenance. The

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

    Science.gov (United States)

    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

  1. A machine learning approach for predicting the relationship between energy resources and economic development

    Science.gov (United States)

    Cogoljević, Dušan; Alizamir, Meysam; Piljan, Ivan; Piljan, Tatjana; Prljić, Katarina; Zimonjić, Stefan

    2018-04-01

    The linkage between energy resources and economic development is a topic of great interest. Research in this area is also motivated by contemporary concerns about global climate change, carbon emissions fluctuating crude oil prices, and the security of energy supply. The purpose of this research is to develop and apply the machine learning approach to predict gross domestic product (GDP) based on the mix of energy resources. Our results indicate that GDP predictive accuracy can be improved slightly by applying a machine learning approach.

  2. Radiotherapy high energy surface dose measurements: effects of chamber polarity

    International Nuclear Information System (INIS)

    Cheung, T.; Yu, P.K.N.; Butson, M.J.; Cancer Services, Wollongong, NSW

    2004-01-01

    Full text: The effects of chamber polarity have been investigated for the measurement of 6MV and 18MV x-ray surface dose using a parallel plate ionization chamber. Results have shown that a significant difference in measured ionization is recorded between to polarities at 6MV and 18MV at the phantom surface. A polarity ratio ranging from 1 062 to 1 005 is seen for 6MV x-rays at the phantom surface for field sizes 5cm x 5cm to 40cm x 40cm when comparing positive to negative polarity. These ratios range from 1.024 to 1.004 for 18MV x-rays with the same field sizes. When these charge reading are compared to the D max readings of the same polarity it is found that these polarity effects are minimal for the calculation of percentage dose results with variations being less than 1% of maximum. Copyright (2004) Australasian College of Physical Scientists and Engineers in Medicine

  3. Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces

    International Nuclear Information System (INIS)

    Fields, Meredith; Tsai, Charlie; Chen, Leanne D.; Abild-Pedersen, Frank; Nørskov, Jens K.; Chan, Karen

    2017-01-01

    Molybdenum phosphide (MoP), a well-documented catalyst for applications ranging from hydrotreating reactions to electrochemical hydrogen evolution, has yet to be mapped from a more fundamental perspective, particularly in the context of transition-metal scaling relations. In this work, we use periodic density functional theory to extend linear scaling arguments to doped MoP surfaces and understand the behavior of the phosphorus active site. The derived linear relationships for hydrogenated C, N, and O species on a variety of doped surfaces suggest that phosphorus experiences a shift in preferred bond order depending on the degree of hydrogen substitution on the adsorbate molecule. This shift in phosphorus hybridization, dependent on the bond order of the adsorbate to the surface, can result in selective bond weakening or strengthening of chemically similar species. As a result, we discuss how this behavior deviates from transition-metal, sulfide, carbide, and nitride scaling relations, and we discuss potential applications in the context of electrochemical reduction reactions.

  4. Apparent Surface Free Energy of Polymer/Paper Composite Material Treated by Air Plasma

    Directory of Open Access Journals (Sweden)

    Konrad Terpiłowski

    2017-01-01

    Full Text Available Surface plasma treatment consists in changes of surface properties without changing internal properties. In this paper composite polymer/paper material is used for production of packaging in cosmetic industry. There are problems with bonding this material at the time of packaging production due to its properties. Composite surface was treated by air plasma for 1, 10, 20, and 30 s. The advancing and receding contact angles of water, formamide, and diiodomethane were measured using both treated and untreated samples. Apparent surface free energy was estimated using the hysteresis (CAH and Van Oss, Good, Chaudhury approaches (LWAB. Surface roughness was investigated using optical profilometry and identification of after plasma treatment emerging chemical groups was made by means of the XPS (X-ray photoelectron spectroscopy technique. After plasma treatment the values of contact angles decreased which is particularly evident for polar liquids. Apparent surface free energy increased compared to that of untreated samples. Changes of energy value are due to the electron-donor parameter of energy. This parameter increases as a result of adding polar groups at the time of surface plasma activation. Changes of surface properties are combination of increase of polar chemical functional groups, increase on the surface, and surface roughness increase.

  5. An adaptive short-term prediction scheme for wind energy storage management

    International Nuclear Information System (INIS)

    Blonbou, Ruddy; Monjoly, Stephanie; Dorville, Jean-Francois

    2011-01-01

    Research highlights: → We develop a real time algorithm for grid-connected wind energy storage management. → The method aims to guarantee, with ±5% error margin, the power sent to the grid. → Dynamic scheduling of energy storage is based on short-term energy prediction. → Accurate predictions reduce the need in storage capacity. -- Abstract: Efficient forecasting scheme that includes some information on the likelihood of the forecast and based on a better knowledge of the wind variations characteristics along with their influence on power output variation is of key importance for the optimal integration of wind energy in island's power system. In the Guadeloupean archipelago (French West-Indies), with a total wind power capacity of 25 MW; wind energy can represent up to 5% of the instantaneous electricity production. At this level, wind energy contribution can be equivalent to the current network primary control reserve, which causes balancing difficult. The share of wind energy is due to grow even further since the objective is set to reach 118 MW by 2020. It is an absolute evidence for the network operator that due to security concerns of the electrical grid, the share of wind generation should not increase unless solutions are found to solve the prediction problem. The University of French West-Indies and Guyana has developed a short-term wind energy prediction scheme that uses artificial neural networks and adaptive learning procedures based on Bayesian approach and Gaussian approximation. This paper reports the results of the evaluation of the proposed approach; the improvement with respect to the simple persistent prediction model was globally good. A discussion on how such a tool combined with energy storage capacity could help to smooth the wind power variation and improve the wind energy penetration rate into island utility network is also proposed.

  6. How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study.

    Science.gov (United States)

    Komoto, Keenan T; Kowalczyk, Tim

    2016-10-06

    To support the development and characterization of chromophores with targeted photophysical properties, excited-state electronic structure calculations should rapidly and accurately predict how derivatization of a chromophore will affect its excitation and emission energies. This paper examines whether a time-independent excited-state density functional theory (DFT) approach meets this need through a case study of BODIPY chromophore photophysics. A restricted open-shell Kohn-Sham (ROKS) treatment of the S 1 excited state of BODIPY dyes is contrasted with linear-response time-dependent density functional theory (TDDFT). Vertical excitation energies predicted by the two approaches are remarkably different due to overestimation by TDDFT and underestimation by ROKS relative to experiment. Overall, ROKS with a standard hybrid functional provides the more accurate description of the S 1 excited state of BODIPY dyes, but excitation energies computed by the two methods are strongly correlated. The two approaches also make similar predictions of shifts in the excitation energy upon functionalization of the chromophore. TDDFT and ROKS models of the S 1 potential energy surface are then examined in detail for a representative BODIPY dye through molecular dynamics sampling on both model surfaces. We identify the most significant differences in the sampled surfaces and analyze these differences along selected normal modes. Differences between ROKS and TDDFT descriptions of the S 1 potential energy surface for this BODIPY derivative highlight the continuing need for validation of widely used approximations in excited state DFT through experimental benchmarking and comparison to ab initio reference data.

  7. Surface roughness prediction of particulate composites using artificial neural networks in turning operation

    Directory of Open Access Journals (Sweden)

    Mohammad Ramezani

    2015-07-01

    Full Text Available A number of factors, e.g. cutting speed and feed rate, affect the surface roughness in machining process. In this paper, an Artificial Neural Network model was used to forecast surface roughness with related inputs, including cutting speed and feed rate. The output of the ANN model input parameters related to the machined surface roughness parameters. In this research, twelve samples of experimental data were used to train the network. Moreover, four other experimental tests were implemented to test the network. The study concludes that ANN was a reliable and accurate method for predicting machining parameters in CNC turning operation of Particulate Reinforced Aluminum Matrix Composites (PAMCs specimens with 0%, 5%, 10% and 15% filler. The aim of this work is to decrease the production cost and consequently increase the production rate of these materials for industry without any trial and error method procedure.

  8. Monte Carlo prediction of crater formation by single ion impact on solid surface

    International Nuclear Information System (INIS)

    Perez-Martin, A.M.C.; Dominguez-Vazquez, J.; Jimenez-Rodriguez, J.J.; Collins, R.; Gras-Marti, A.

    1994-01-01

    A method is presented for predicting the topography changes following the impact of one energetic ion on the plane surface of a monatomic amorphous solid. This is done in two stages. The first is a Monte Carlo calculation of the sputter yield and interior distribution relocated atoms, with no compensation for local departures from equilibrium density. In the second stage there is a systematic relaxation of the solid, in which the density returns to its previous constant value and a crater develops in the surface. Two alternative methods of carrying out stage two are compared. In the first the solid is subdivided into cells within which relaxation is carried out normal to the surface, as in previous one-dimensional studies. The second method treats the solid as a 3-dimensional incompressible medium. Both seem to reproduce quite well the main features found experimentally. (orig.)

  9. Spatiotemporal variability in surface energy balance across tundra, snow and ice in Greenland

    DEFF Research Database (Denmark)

    Lund, Magnus; Stiegler, Christian; Abermann, Jakob

    2017-01-01

    The surface energy balance (SEB) is essential for understanding the coupled cryosphere–atmosphere system in the Arctic. In this study, we investigate the spatiotemporal variability in SEB across tundra, snow and ice. During the snow-free period, the main energy sink for ice sites is surface melt....... For tundra, energy is used for sensible and latent heat flux and soil heat flux leading to permafrost thaw. Longer snow-free period increases melting of the Greenland Ice Sheet and glaciers and may promote tundra permafrost thaw. During winter, clouds have a warming effect across surface types whereas during...

  10. Energy characteristics of finest coal particles surfaces versus their upgrading using flotation

    Energy Technology Data Exchange (ETDEWEB)

    Jerzy Sablik

    2007-07-01

    The paper presents selected results of investigations on energy properties of the fine coal particles, and methodological grounds for conducting such investigations. Using the discussed relationships, values of contact angle of coal particles with various degree of coalification in the range defined by the energy nonhomogeneity of the surfaces were computed. There have been determined the values of the contact angles of coal particles with hydrophobic and hydrophilic surfaces after coating with nonpolar and polar reagents. The energy state of the surfaces of coal particles in the feeds and products of industrial flotation were determined, which enabled to evaluate this process. 22 refs., 6 figs., 4 tabs.

  11. Observations of discrete energy loss effects in spectra of positrons reflected from solid surfaces

    International Nuclear Information System (INIS)

    Dale, J.M.; Hulett, L.D.; Pendyala, S.

    1980-01-01

    Surfaces of tungsten and silicon have been bombarded with monoenergetic beams of positrons and electrons. Spectra of reflected particles show energy loss tails with discrete peaks at kinetic energies about 15 eV lower than that of the elastic peaks. In the higher energy loss range for tungsten, positron spectra show fine structure that is not apparent in the electron spectra. This suggests that the positrons are losing energy through mechanisms different from that of the electrons

  12. Predictive modeling capabilities from incident powder and laser to mechanical properties for laser directed energy deposition

    Science.gov (United States)

    Shin, Yung C.; Bailey, Neil; Katinas, Christopher; Tan, Wenda

    2018-01-01

    This paper presents an overview of vertically integrated comprehensive predictive modeling capabilities for directed energy deposition processes, which have been developed at Purdue University. The overall predictive models consist of vertically integrated several modules, including powder flow model, molten pool model, microstructure prediction model and residual stress model, which can be used for predicting mechanical properties of additively manufactured parts by directed energy deposition processes with blown powder as well as other additive manufacturing processes. Critical governing equations of each model and how various modules are connected are illustrated. Various illustrative results along with corresponding experimental validation results are presented to illustrate the capabilities and fidelity of the models. The good correlations with experimental results prove the integrated models can be used to design the metal additive manufacturing processes and predict the resultant microstructure and mechanical properties.

  13. Prediction of sound transmission loss through multilayered panels by using Gaussian distribution of directional incident energy

    Science.gov (United States)

    Kang; Ih; Kim; Kim

    2000-03-01

    In this study, a new prediction method is suggested for sound transmission loss (STL) of multilayered panels of infinite extent. Conventional methods such as random or field incidence approach often given significant discrepancies in predicting STL of multilayered panels when compared with the experiments. In this paper, appropriate directional distributions of incident energy to predict the STL of multilayered panels are proposed. In order to find a weighting function to represent the directional distribution of incident energy on the wall in a reverberation chamber, numerical simulations by using a ray-tracing technique are carried out. Simulation results reveal that the directional distribution can be approximately expressed by the Gaussian distribution function in terms of the angle of incidence. The Gaussian function is applied to predict the STL of various multilayered panel configurations as well as single panels. The compared results between the measurement and the prediction show good agreements, which validate the proposed Gaussian function approach.

  14. Predictive modeling capabilities from incident powder and laser to mechanical properties for laser directed energy deposition

    Science.gov (United States)

    Shin, Yung C.; Bailey, Neil; Katinas, Christopher; Tan, Wenda

    2018-05-01

    This paper presents an overview of vertically integrated comprehensive predictive modeling capabilities for directed energy deposition processes, which have been developed at Purdue University. The overall predictive models consist of vertically integrated several modules, including powder flow model, molten pool model, microstructure prediction model and residual stress model, which can be used for predicting mechanical properties of additively manufactured parts by directed energy deposition processes with blown powder as well as other additive manufacturing processes. Critical governing equations of each model and how various modules are connected are illustrated. Various illustrative results along with corresponding experimental validation results are presented to illustrate the capabilities and fidelity of the models. The good correlations with experimental results prove the integrated models can be used to design the metal additive manufacturing processes and predict the resultant microstructure and mechanical properties.

  15. Intermolecular potential energy surface and thermophysical properties of ethylene oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C2H4O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.

  16. Greek long-term energy consumption prediction using artificial neural networks

    International Nuclear Information System (INIS)

    Ekonomou, L.

    2010-01-01

    In this paper artificial neural networks (ANN) are addressed in order the Greek long-term energy consumption to be predicted. The multilayer perceptron model (MLP) has been used for this purpose by testing several possible architectures in order to be selected the one with the best generalizing ability. Actual recorded input and output data that influence long-term energy consumption were used in the training, validation and testing process. The developed ANN model is used for the prediction of 2005-2008, 2010, 2012 and 2015 Greek energy consumption. The produced ANN results for years 2005-2008 were compared with the results produced by a linear regression method, a support vector machine method and with real energy consumption records showing a great accuracy. The proposed approach can be useful in the effective implementation of energy policies, since accurate predictions of energy consumption affect the capital investment, the environmental quality, the revenue analysis, the market research management, while conserve at the same time the supply security. Furthermore it constitutes an accurate tool for the Greek long-term energy consumption prediction problem, which up today has not been faced effectively.

  17. A comparison of various Gibbs energy dissipation correlations for predicting microbial growth yields

    Energy Technology Data Exchange (ETDEWEB)

    Liu, J.-S. [Laboratory of Chemical and Biochemical Engineering, Swiss Federal Institute of Technology, EPFL, CH-1015 Lausanne (Switzerland); Vojinovic, V. [Laboratory of Chemical and Biochemical Engineering, Swiss Federal Institute of Technology, EPFL, CH-1015 Lausanne (Switzerland); Patino, R. [Cinvestav-Merida, Departamento de Fisica Aplicada, Km. 6 carretera antigua a Progreso, AP 73 Cordemex, 97310 Merida, Yucatan (Mexico); Maskow, Th. [UFZ Centre for Environmental Research, Department of Environmental Microbiology, Permoserstrasse 15, D-04318 Leipzig (Germany); Stockar, U. von [Laboratory of Chemical and Biochemical Engineering, Swiss Federal Institute of Technology, EPFL, CH-1015 Lausanne (Switzerland)]. E-mail: urs.vonStockar@epfl.ch

    2007-06-25

    Thermodynamic analysis may be applied in order to predict microbial growth yields roughly, based on an empirical correlation of the Gibbs energy of the overall growth reaction or Gibbs energy dissipation. Due to the well-known trade-off between high biomass yield and high Gibbs energy dissipation necessary for fast growth, an optimal range of Gibbs energy dissipation exists and it can be correlated to physical characteristics of the growth substrates. A database previously available in the literature has been extended significantly in order to test such correlations. An analysis of the relationship between biomass yield and Gibbs energy dissipation reveals that one does not need a very precise estimation of the latter to predict the former roughly. Approximating the Gibbs energy dissipation with a constant universal value of -500 kJ C-mol{sup -1} of dry biomass grown predicts many experimental growth yields nearly as well as a carefully designed, complex correlation available from the literature, even though a number of predictions are grossly out of range. A new correlation for Gibbs energy dissipation is proposed which is just as accurate as the complex literature correlation despite its dramatically simpler structure.

  18. A comparison of various Gibbs energy dissipation correlations for predicting microbial growth yields

    International Nuclear Information System (INIS)

    Liu, J.-S.; Vojinovic, V.; Patino, R.; Maskow, Th.; Stockar, U. von

    2007-01-01

    Thermodynamic analysis may be applied in order to predict microbial growth yields roughly, based on an empirical correlation of the Gibbs energy of the overall growth reaction or Gibbs energy dissipation. Due to the well-known trade-off between high biomass yield and high Gibbs energy dissipation necessary for fast growth, an optimal range of Gibbs energy dissipation exists and it can be correlated to physical characteristics of the growth substrates. A database previously available in the literature has been extended significantly in order to test such correlations. An analysis of the relationship between biomass yield and Gibbs energy dissipation reveals that one does not need a very precise estimation of the latter to predict the former roughly. Approximating the Gibbs energy dissipation with a constant universal value of -500 kJ C-mol -1 of dry biomass grown predicts many experimental growth yields nearly as well as a carefully designed, complex correlation available from the literature, even though a number of predictions are grossly out of range. A new correlation for Gibbs energy dissipation is proposed which is just as accurate as the complex literature correlation despite its dramatically simpler structure

  19. Surface energy balance measurements in the Mexico City: a review

    Energy Technology Data Exchange (ETDEWEB)

    Tejeda Martinez, A. [Universidad Veracruzana, Xalapa, Veracruz (Mexico); Jauregui Ostos, E. [Centro de Ciencias de la Atmosfera, Universidad Nacional Autonoma de Mexico, UNAM, Mexico, D.F. (Mexico)

    2005-01-01

    During the last decade of the 20th Century, diverse campaigns for measuring the atmospheric energy balance were performed in downtown Mexico City (School of Mines and Preparatory School No. 7), in the southern suburbs (University Reserve) and in the surrounding rural areas (Plan Texcoco), in addition to a campaign carried out in 1985 in the Tacubaya district, a suburban western peripheral site. The objective was to obtain data for a better understanding of the climatic alterations due to urbanization, particularly to describe the role that the modification of the natural ground cover has played as a result of paving and the construction of urban canyons. In this paper, a review of these campaigns is presented. Energy partitioning in some areas (Tacubaya and Preparatory School No.7) is similar to that observed in urban centers of middle latitudes, whereas the major contrast was observed between Texcoco, with maximum energy consumption through evaporation, and School of Mines, where the latent heat is as low as in a desert. From the values of the correlations among the different components of energy balance, it may be possible to attempt the modeling of the diverse components of energy balance by means of regression equations starting from the net radiation. Those same coefficients distinguish the type of environment: urban, suburban or rural. [Spanish] Las primeras mediciones de balance energetico en la Ciudad de Mexico se realizaron en 1985 en un suburbio al poniente de la ciudad (el observatorio de Tacubaya). Ya en la decada de los anos noventa del siglo XX, dichas observaciones se multiplicaron tanto en el centro historico (antigua Escuela de Minas y en el edificio de la Preparatoria No. 7), como en otros sitios al sur (en terrenos de Ciudad Universitaria) y en la periferia rural (Plan Texcoco). El proposito de estas mediciones ha sido tener un mejor entendimiento de las alteraciones climaticas debidas a la urbanizacion. En este trabajo se presenta una revision