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Sample records for binding energy values

  1. Binding energies of cluster ions

    International Nuclear Information System (INIS)

    Parajuli, R.; Matt, S.; Scheier, P.; Echt, O.; Stamatovic, A.; Maerk, T.D.

    2002-01-01

    The binding energy of charged clusters may be measured by analyzing the kinetic energy released in the metastable decay of mass selected parent ions. Using finite heat bath theory to determine the binding energies of argon, neon, krypton, oxygen and nitrogen from their respective average kinetic energy released were carried out. A high-resolution double focussing two-sector mass spectrometer of reversed Nier-Johnson type geometry was used. MIKE ( mass-analysed ion kinetic energy) were measured to investigate decay reactions of mass-selected ions. For the inert gases neon (Ne n + ), argon (Ar n + ) and krypton (Kr n + ), it is found that the binding energies initially decrease with increasing size n and then level off at a value above the enthalpy of vaporization of the condensed phase. Oxygen cluster ions shown a characteristic dependence on cluster size (U-shape) indicating a change in the metastable fragmentation mechanism when going from the dimer to the decamer ion. (nevyjel)

  2. Skyrmions with low binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Gillard, Mike, E-mail: m.n.gillard@leeds.ac.uk; Harland, Derek, E-mail: d.g.harland@leeds.ac.uk; Speight, Martin, E-mail: speight@maths.leeds.ac.uk

    2015-06-15

    Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  3. Skyrmions with low binding energies

    International Nuclear Information System (INIS)

    Gillard, Mike; Harland, Derek; Speight, Martin

    2015-01-01

    Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values

  4. Skyrmions with low binding energies

    Directory of Open Access Journals (Sweden)

    Mike Gillard

    2015-06-01

    Full Text Available Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  5. P-shell hyperon binding energies

    International Nuclear Information System (INIS)

    Koetsier, D.; Amos, K.

    1991-01-01

    A shell model for lambda hypernuclei has been used to determine the binding energy of the hyperon in nuclei throughout the p shell. Conventional (Cohen and Kurath) potential energies for nucleon-nucleon interactions were used with hyperon-nucleon interactions taken from Nijmegen one boson exchange potentials. The hyperon binding energies calculated from these potentials compare well with measured values. 7 refs., 2 figs

  6. Binding energy of two-dimensional biexcitons

    DEFF Research Database (Denmark)

    Singh, Jai; Birkedal, Dan; Vadim, Lyssenko

    1996-01-01

    Using a model structure for a two-dimensional (2D) biexciton confined in a quantum well, it is shown that the form of the Hamiltonian of the 2D biexciton reduces into that of an exciton. The binding energies and Bohr radii of a 2D biexciton in its various internal energy states are derived...... analytically using the fractional dimension approach. The ratio of the binding energy of a 2D biexciton to that of a 2D exciton is found to be 0.228, which agrees very well with the recent experimental value. The results of our approach are compared with those of earlier theories....

  7. Singular Value Decomposition and Ligand Binding Analysis

    Directory of Open Access Journals (Sweden)

    André Luiz Galo

    2013-01-01

    Full Text Available Singular values decomposition (SVD is one of the most important computations in linear algebra because of its vast application for data analysis. It is particularly useful for resolving problems involving least-squares minimization, the determination of matrix rank, and the solution of certain problems involving Euclidean norms. Such problems arise in the spectral analysis of ligand binding to macromolecule. Here, we present a spectral data analysis method using SVD (SVD analysis and nonlinear fitting to determine the binding characteristics of intercalating drugs to DNA. This methodology reduces noise and identifies distinct spectral species similar to traditional principal component analysis as well as fitting nonlinear binding parameters. We applied SVD analysis to investigate the interaction of actinomycin D and daunomycin with native DNA. This methodology does not require prior knowledge of ligand molar extinction coefficients (free and bound, which potentially limits binding analysis. Data are acquired simply by reconstructing the experimental data and by adjusting the product of deconvoluted matrices and the matrix of model coefficients determined by the Scatchard and McGee and von Hippel equation.

  8. Binding Energy and Equilibrium of Compact Objects

    Directory of Open Access Journals (Sweden)

    Germano M.

    2014-04-01

    Full Text Available The theoretical analysis of the existence of a limit mass for compact astronomic ob- jects requires the solution of the Einstein’s equations of g eneral relativity together with an appropriate equation of state. Analytical solutions exi st in some special cases like the spherically symmetric static object without energy sou rces that is here considered. Solutions, i.e. the spacetime metrics, can have a singular m athematical form (the so called Schwarzschild metric due to Hilbert or a nonsingula r form (original work of Schwarzschild. The former predicts a limit mass and, conse quently, the existence of black holes above this limit. Here it is shown that, the origi nal Schwarzschild met- ric permits compact objects, without mass limit, having rea sonable values for central density and pressure. The lack of a limit mass is also demonst rated analytically just imposing reasonable conditions on the energy-matter densi ty, of positivity and decreas- ing with radius. Finally the ratio between proper mass and to tal mass tends to 2 for high values of mass so that the binding energy reaches the lim it m (total mass seen by a distant observer. As it is known the negative binding energ y reduces the gravitational mass of the object; the limit of m for the binding energy provides a mechanism for stable equilibrium of any amount of mass to contrast the gravitatio nal collapse.

  9. Extrapolations of nuclear binding energies from new linear mass relations

    DEFF Research Database (Denmark)

    Hove, D.; Jensen, A. S.; Riisager, K.

    2013-01-01

    We present a method to extrapolate nuclear binding energies from known values for neighboring nuclei. We select four specific mass relations constructed to eliminate smooth variation of the binding energy as function nucleon numbers. The fast odd-even variations are avoided by comparing nuclei...

  10. First calculation of the deuteron binding energy

    International Nuclear Information System (INIS)

    Schaegger, B.

    2012-01-01

    No universal constant characterizing the nuclear force has yet been found as for gravity and electromagnetism. The neutron is globally neutral with a zero net charge. The charges contained in a neutron may be separated by the electric field of a nearby proton and therefore being attracted by electrostatic induction in the same way as a rubbed plastic pen attracts small pieces of paper. There is also a magnetic force that may repel the nucleons like magnets in the proper relative orientation. In the deuteron, the heavy hydrogen nucleus, the induced electrostatic attraction is equilibrated by the magnetic repulsion between the opposite and colinear moments of the nucleons. Equilibrium is calculated by minimizing the electromagnetic interaction potential, giving a binding energy of 1.6 MeV, not much lower than the experimental value, 2.2 MeV. No fitting parameter is used: it is a true ab initio calculation

  11. Exciton Binding Energy of Monolayer WS2

    Science.gov (United States)

    Zhu, Bairen; Chen, Xi; Cui, Xiaodong

    2015-03-01

    The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach to measuring the exciton binding energy of monolayer WS2 with linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE). TP-PLE measurements show the exciton binding energy of 0.71 +/- 0.01 eV around K valley in the Brillouin zone.

  12. Fitting theories of nuclear binding energies

    International Nuclear Information System (INIS)

    Bertsch, G.F.; Sabbey, B.; Uusnaekki, M.

    2005-01-01

    In developing theories of nuclear binding energy such as density-functional theory, the effort required to make a fit can be daunting because of the large number of parameters that may be in the theory and the large number of nuclei in the mass table. For theories based on the Skyrme interaction, the effort can be reduced considerably by using the singular value decomposition to reduce the size of the parameter space. We find that the sensitive parameters define a space of dimension four or so, and within this space a linear refit is adequate for a number of Skyrme parameters sets from the literature. We find no marked differences in the quality of the fit among the SLy4, the BSk4, and SkP parameter sets. The root-mean-square residual error in even-even nuclei is about 1.5 MeV, half the value of the liquid drop model. We also discuss an alternative norm for evaluating mass fits, the Chebyshev norm. It focuses attention on the cases with the largest discrepancies between theory and experiment. We show how it works with the liquid drop model and make some applications to models based on Skyrme energy functionals. The Chebyshev norm seems to be more sensitive to new experimental data than the root-mean-square norm. The method also has the advantage that candidate improvements to the theories can be assessed with computations on smaller sets of nuclei

  13. Binding energies of hypernuclei and hypernuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1996-05-01

    In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.

  14. Binding energies of hypernuclei and hypernuclear interactions

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Univ. of Illinois, Chicago, IL; Murali, S.; Usmani, Q.N.

    1996-01-01

    In part 1 the effect of nuclear core dynamics on the binding energies of Λ hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the Λ single-particle energy in terms of basic Λ-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body ΛNN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei

  15. Binding energy and formation heat of UO2

    International Nuclear Information System (INIS)

    Almeida, M.R. de; Veado, J.T.; Siqueira, M.L. de

    The Born-Haber cycle is utilized for the calculation of the heat of formation of UO 2 , on the assumption that the binding energy is predominantly ionic in character. The ionization potentials of U and the repulsion energy are two critical values that influence calculations. Calculations of the ionization potentials with non-relativistic Hartree-Fock-Gaspar-Kohn-Sham approximation are presented [pt

  16. Valuing diversity in energy supply

    International Nuclear Information System (INIS)

    Skea, Jim

    2010-01-01

    There is renewed interest in the role of supply diversity in promoting energy security. This paper explores ways of valuing diversity. A possible incentive mechanism for promoting diversity which takes account of underlying 'disparities' between different technology options is developed. The mechanism provides a way of trading off cost and diversity and results in an 'efficient' cost-diversity frontier by analogy with financial portfolio theory. If all technologies are believed to be equally disparate, the appropriate mechanism is a 'levy' imposed on market share. If the technologies are not equally disparate, the levy needs to be adjusted by technology-specific multipliers that take account of levels of disparity and patterns of market share. The analysis is applied to two stylised situations. In the long-run equilibrium case, the implications of both different patterns of disparity and different values attached to diversity are investigated. The paper also explores the implications of applying such a mechanism to the current Great Britain electricity system. The implications in terms of financial flows, for both the market as a whole and for individual operators, are investigated. Finally, the appropriateness of such a mechanism in the light of other policy goals, and possible future research directions, is discussed. (author)

  17. Evaluation of binding energies by using quantum mechanical methods

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia; Postolache, Carmen

    2002-01-01

    Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

  18. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

    Science.gov (United States)

    Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle

    2015-06-09

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  19. How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

    Science.gov (United States)

    2016-01-01

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  20. Measuring Intermolecular Binding Energies by Laser Spectroscopy.

    Science.gov (United States)

    Knochenmuss, Richard; Maity, Surajit; Féraud, Géraldine; Leutwyler, Samuel

    2017-02-22

    The ground-state dissociation energy, D0(S0), of isolated intermolecular complexes in the gas phase is a fundamental measure of the interaction strength between the molecules. We have developed a three-laser, triply resonant pump-dump-probe technique to measure dissociation energies of jet-cooled M•S complexes, where M is an aromatic chromophore and S is a closed-shell 'solvent' molecule. Stimulated emission pumping (SEP) via the S0→S1 electronic transition is used to precisely 'warm' the complex by populating high vibrational levels v" of the S0 state. If the deposited energy E(v") is less than D0(S0), the complex remains intact, and is then mass- and isomer-selectively detected by resonant two-photon ionization (R2PI) with a third (probe) laser. If the pumped level is above D0(S0), the hot complex dissociates and the probe signal disappears. Combining the fluorescence or SEP spectrum of the cold complex with the SEP breakoff of the hot complex brackets D0(S0). The UV chromophores 1-naphthol and carbazole were employed; these bind either dispersively via the aromatic rings, or form a hydrogen bond via the -OH or -NH group. Dissociation energies have been measured for dispersively bound complexes with noble gases (Ne, Kr, Ar, Xe), diatomics (N2, CO), alkanes (methane to n-butane), cycloalkanes (cyclopropane to cycloheptane), and unsaturated compounds (ethene, benzene). Hydrogen-bond dissociation energies have been measured for H2O, D2O, methanol, ethanol, ethers (oxirane, oxetane), NH3 and ND3.

  1. Binding-energy distribution and dephasing of localized biexcitons

    DEFF Research Database (Denmark)

    Langbein, Wolfgang Werner; Hvam, Jørn Märcher; Umlauff, M.

    1997-01-01

    We report on the binding energy and dephasing of localized biexciton states in narrow ZnSe multiple quantum wells. The measured binding-energy distribution of the localized biexcitons shows a width of 2.2 meV centered at 8.5 meV, and is fairly independent of the exciton localization energy. In fo...

  2. Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    Science.gov (United States)

    Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

    2011-01-01

    The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

  3. Atom-solid binding energy shifts for K 2p and Rb 3d sublevels

    International Nuclear Information System (INIS)

    Holappa, M.; Aksela, S.; Patanen, M.; Urpelainen, S.; Aksela, H.

    2011-01-01

    Highlights: → Binding energy shifts between atom and solid. K 2p and Rb 3d sublevels were studied. → Simultaneous measurements give accurate results. → Results can be used as a reference for cluster studies. - Abstract: Binding energy shifts between free and solid state atoms for K 2p and Rb 3d photolines have been determined by measuring the vapor and solid state spectra simultaneously in similar experimental conditions applying synchrotron radiation excited photoelectron spectroscopy. This method has the important benefit that the work function is not needed to correct for different reference energy levels, therefore much more accurate values for binding energy shifts are obtained.

  4. Implicit ligand theory for relative binding free energies

    Science.gov (United States)

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

    2018-03-01

    Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.

  5. Perturbation method for calculating impurity binding energy in an ...

    Indian Academy of Sciences (India)

    Nilanjan Sil

    2017-12-18

    Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...

  6. An Accurate Redetermination of the $^{118}Sn$ Binding Energy

    CERN Document Server

    Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Yu V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A

    2001-01-01

    The energy of well-known strong {gamma}-line from {{^198}Au}, the "gold standard", has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, {B_n}, from complicated {(n , gamma)}-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taking into account by a Monte Carlo simulation. The procedure was used in obtaining of {B_n} for {{^118}Sn} and {{^64}Cu}. The {gamma}-ray spectrum from thermal neutron radiative capture by {{^117}Sn} has been measured on the IBR-2 pulsed reactor. {gamma}-rays were detected by a 72 cm^3 HPGe-detector. {B_n} for {{^64}Cu} was obtained from two {gamma}-...

  7. On binding energy of trions in bulk materials

    Science.gov (United States)

    Filikhin, Igor; Kezerashvili, Roman Ya.; Vlahovic, Branislav

    2018-03-01

    We study the negatively T- and positively T+ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing Faddeev equation in configuration space. Results of calculations of the binding energies for T- are consistent with previous computational studies and are in reasonable agreement with experimental measurements, while the T+ is unbound for all considered cases. The mechanism of formation of the binding energy of trions is analyzed by comparing contributions of a mass-polarization term related to kinetic energy operators and a term related to the Coulomb repulsion of identical particles.

  8. Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

    KAUST Repository

    Evoli, Stefania

    2016-11-10

    Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.

  9. Structure-function relationships of Na+, K+, ATP, or Mg2+ binding and energy transduction in Na,K-ATPase

    DEFF Research Database (Denmark)

    Jorgensen, Peter L.; Pedersen, Per Amstrup

    2000-01-01

    Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction......Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction...

  10. Using the fast fourier transform in binding free energy calculations.

    Science.gov (United States)

    Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

    2018-04-30

    According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  11. An accurate redetermination of the 118Sn binding energy

    International Nuclear Information System (INIS)

    Borzakov, S.B.; Panteleev, Ts.Ts.; Telezhnikov, S.A.; Chrien, R.E.; Faikow-Stanczyk, H.; Grigor'ev, Yu.V.; Pospisil, S.; Smotritskij, L.M.

    2001-01-01

    The energy of well-known strong γ-line from 198 Au, the 'gold standard', has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, B n , from complicated (n,γ)-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum was taken into account by a Monte Carlo simulation. The procedure was used in obtaining of B n for 118 Sn and 64 Cu. The γ-ray spectrum from thermal neutron radiative capture by 117 Sn has been measured on the IBR-2 pulsed reactor. γ-rays were detected by a 72 cm 2 HPGe-detector. B n for 64 Cu was obtained from two γ-spectra. One spectrum was measured on the IBR-2 by the same detector. The other spectrum was measured with a pair spectrometer at the Brookhaven High Flux Beam Reactor. From these two spectra B n for 64 Cu was determined equal to 7915.52(8) keV. The mean value of two most precise results of B n for 118 Sn was determined to be 9326.35(9) keV. The B n for 57Fe was determined to be 7646.08(9) keV

  12. Tariff based value of wind energy

    Energy Technology Data Exchange (ETDEWEB)

    Raekkoelaeinen, J; Vilkko, M; Antila, H; Lautala, P [Tampere Univ. of Technology (Finland)

    1996-12-31

    In this article an approach for determining a value of wind energy is presented. Calculation is based on wholesale tariffs, i.e. the value of wind energy is defined in comparison with other purchase. This approach can be utilised as an aid in the investment planning in defining the benefits of new wind generation capacity. Linear programming optimization method is used. A case study is presented for different wind scenarios. The value of wind energy can vary remarkably depending on timing of power output. (author)

  13. Tariff based value of wind energy

    Energy Technology Data Exchange (ETDEWEB)

    Raekkoelaeinen, J.; Vilkko, M.; Antila, H.; Lautala, P. [Tampere Univ. of Technology (Finland)

    1995-12-31

    In this article an approach for determining a value of wind energy is presented. Calculation is based on wholesale tariffs, i.e. the value of wind energy is defined in comparison with other purchase. This approach can be utilised as an aid in the investment planning in defining the benefits of new wind generation capacity. Linear programming optimization method is used. A case study is presented for different wind scenarios. The value of wind energy can vary remarkably depending on timing of power output. (author)

  14. Energy technology and American democratic values

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, G.M.

    1988-01-01

    Today, the benefits of liberal democracy have increasingly been cast into doubt. The debate over alternative energy policies illustrates the problems associated with liberal democracy. For many, it is the realization that energy choices and the selection of social and political values amount to much the same thing. Simply put, energy policy decisions, and the concomitant energy technologies, carry implications of an ethical, social and political nature. The argument of the social and political effects of energy technology flows from the more general thesis that all forms of technological practice condition social and political relations. That is, technological systems, beyond performing the specific functions for which they were designed, act upon and influence social and political arrangements. Seen in this light, energy technologies are as important to the promotion and preservation of this country's political values as are its institutions and laws. Further, there is evidence to suggest that this country's cherished democratic value of freedom is slowly being eclipsed by the values attendant to corporate capitalism and its singular pursuit of growth. It is this dominance of economic values over political values which provides the environment within which the technological debate is waged. Ultimately, tracing the historic linkage between property and liberty, it is concluded that the preservation of our freedom require new thinking regarding the present configuration of ownership patterns. The questions surrounding energy policy serve to illuminate these concerns.

  15. Household energy requirement and value patterns

    International Nuclear Information System (INIS)

    Vringer, Kees; Aalbers, Theo; Blok, Kornelis

    2007-01-01

    For an effective consumer energy policy, it is important to know why some households require more energy than others. The aim of the study described here was to examine whether there is a relationship between the total household energy requirement, on one hand, and value patterns, the motivation to save energy or the problem perception of climate change, on the other. To examine these relationships, we held a consumer survey among 2304 respondent households. We did not find significant differences in the energy requirement of groups of households with different value patterns, taking into account the differences in the socio-economic situation of households. Only for the 'motivation to save energy' we did find that the least motivated group requires 10 GJ more energy than the average and most motivated groups; this is about 4% of the total household energy requirement. This means that a self-regulating energy policy, solely based on the fact that a strategy of internalising environmental responsibility will not be effective in saving energy. There are indications that a social dilemma is one of the reasons why people's consumption patterns do not conform to their value patterns, problem perception or motivation to save energy

  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. Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

    Science.gov (United States)

    Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

    2014-02-01

    The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

  18. Semiphenomenological studies of the ground state binding energies of hypernuclei

    International Nuclear Information System (INIS)

    Mian, M.

    1987-01-01

    We show that the binding energies of /sub Λ/ 5 He and p-shell hypernuclei can be satisfactorily explained in the folding model approach using a density dependent effective ΛN interaction. Our analysis predicts a very reasonable value of the range of the ΛN interaction. The calculated value of B/sub Λ/ of /sub Λ/ 7 Li using the cluster model density for 6 Li and the best fit parameters of this potential supports the view that 6 Li possesses an α-d cluster structure. Using this potential we also determine the average size parameter (a 0 ) of the oscillator shell model density of nucleons in Nnot =Z core nuclei from fitting the B/sub Λ/ values of the corresponding hypernuclei. The effect of different forms of density distribution of core nuclei on the values of potential parameters is investigated and is found to be very small. As regards the form of density dependence, a rho/sup 2/3/ form is found to be the most appropriate for this purpose and is used throughout this work. Other forms do not give a satisfactory account of the data

  19. Using historic earnings to value hydro energy

    International Nuclear Information System (INIS)

    Robson, I.A.; Whittington, H.W.

    1993-01-01

    This article briefly presents a technique for assigning a value to the water held in and removed from the hydro reservoir. Using historic earnings as the basis for a series of equations, it aims to give engineers trading energy a reliable means of placing a value on what is effectively a ''free'' resource. (Author)

  20. Transport Gap and exciton binding energy determination in organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Stefan; Schoell, Achim; Reinert, Friedrich; Umbach, Eberhard [University of Wuerzburg (Germany). Experimental Physics II; Casu, Benedetta [Inst. f. Physik. u. Theor. Chemie, Tuebingen (Germany)

    2008-07-01

    The transport gap of an organic semiconductor is defined as the energy difference between the HOMO and LUMO levels in the presence of a hole or electron, respectively, after relaxation has occurred. Its knowledge is mandatory for the optimisation of electronic devices based on these materials. UV photoelectron spectroscopy (UPS) and inverse photoelectron spectroscopy (IPES) are routinely applied to measure these molecular levels. However, the precise determination of the transport gap on the basis of the respective data is not an easy task. It involves fundamental questions about the properties of organic molecules and their condensates, about their reaction on the experimental probe, and on the evaluation of the spectroscopic data. In particular electronic relaxation processes, which occur on the time scale of the photo excitation, have to be considered adequately. We determined the transport gap for the organic semiconductors PTCDA, Alq3, DIP, CuPc, and PBI-H4. After careful data analysis and comparison to the respective values for the optical gap we obtain values for the exciton binding energies between 0.1-0.5 eV. This is considerably smaller than commonly believed and indicates a significant delocalisation of the excitonic charge over various molecular units.

  1. Binding energy and single-particle energies in the 16O Region

    International Nuclear Information System (INIS)

    Fiase, J.O.; Sharma, L.K.

    2004-01-01

    In this paper we present the binding energy of 16 O together with single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Nijmegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.Our calculated binding energy, E B = - 127.8 MeV with r c = 0.241 fm compares well with the experimental binding energy, E B = - 127.6 MeV

  2. Binding energy effects in cascade evolution and sputtering

    International Nuclear Information System (INIS)

    Robinson, M.T.

    1995-06-01

    The MARLOWE model was extended to include a binding energy dependent on the local crystalline order, so that atoms are bound less strongly to their lattice sites near surfaces or associated damage. Sputtering and cascade evolution were studied on the examples of self-ion irradiations of Cu and Au monocrystals. In cascades, the mean binding energy is reduced ∼8% in Cu with little dependence on the initial recoil energy; in Au, it is reduced ∼9% at 1 keV and ∼15% at 100 keV. In sputtering, the mean binding energy is reduced ∼8% in Cu and ∼15% in Au with little energy dependence; the yields are increased about half as much. Most sites from which sputtered atoms originate are isolated in both metals. Small clusters of such sites occur in Cu, but there are some large clusters in Au, especially in [111] targets. There are always more large clusters with damage-dependent binding than with a constant binding energy, but only a few clusters are compact enough to be regarded as pits

  3. Nuclear energy: beliefs, values, and acceptability

    Energy Technology Data Exchange (ETDEWEB)

    van der Pligt, J; Eiser, J R

    1985-06-01

    The last decade has seen a dramatic increase in public concern about nuclear energy. As a consequence, it has become recognized that the future of nuclear energy will not only depend on technical and economic factors, but that public acceptability of this technology will play a crucial role in the long-term future of nuclear energy. Research has shown a considerable divergence in public and expert assessment of the risks associated with nuclear energy. Qualitative aspects of risks play a dominant role in the public's perception of risks, and it seems necessary for experts to recognize this in order to improve relations with the general public. It is also clear, however, that differences in the perception of risks do not embrace all the relevant aspects of the public's assessment of nuclear energy. Public reaction is also related to more general beliefs and values, and the issue of nuclear energy is embedded in a much wider moral and political domain. 8 references.

  4. Funnel metadynamics as accurate binding free-energy method

    Science.gov (United States)

    Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

    2013-01-01

    A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

  5. Values in reasoning on energy policy

    International Nuclear Information System (INIS)

    Malaska, P.; Kantola, I.; Kasanen, P.

    1989-01-01

    Energy policy at the present time is a controversial issue with value loaded but hidden assumptions and controdictory views between proponents and opponents. The hidden or even open value contradictions between people acting on the policy formulation as experts or participating in public discussion, hinder attainment of common understanding of the situation and the choices available as well as rational decision making. Diversified subjects of energy issues followed with logical argumentation by different people and with controversial views as presented in public or in the value panel of the research project, have been described and analysed in a novel way in this research. A previously developed cognitive mapping technique has been applied in presenting the logical substructures of argumentation. However, controversality of energy policy does not stem only from the values but equally from other sources of possible contradictory views, such as erraneous or partial data, contingential information or invalid logic. Energy discussion is not devoid of these pitfalls, not necessarily even when the so-called experts express their views and recommendations. The report analyses some important themes. The message of the research, if any, is about how to consider the value arguments in a rational way and how to 'solve' value contradictions for decision making or how to make decisions on energy in a rational way under value contradictions. It is concluded that the remedy is in conscious elaborations on these contradictions and detection of them from other relevant information and furthermore, in the development of communicative rationality instead of and side by side with the more commonly adapted technical rationality

  6. Exciton binding energy in a pyramidal quantum dot

    Indian Academy of Sciences (India)

    A ANITHA

    2018-03-27

    Mar 27, 2018 ... screening function on exciton binding energy in a pyramid-shaped quantum dot of ... tures may generate unique properties and they show .... where Ee is the ground-state energy of the electron in ... Figure 1. The geometry of the pyramidal quantum dot. base and H is the height of the pyramid which is taken.

  7. Values and Technologies in Energy Savings

    DEFF Research Database (Denmark)

    Nørgård, Jørgen Stig

    2000-01-01

    of this saving can cause what is called the rebound effect, which reduces the savings obtained from the technology. Ways to avoid this effect are suggested, and they require value changes, primarly around frugality, consumption, and hard-working. There are indications that some of the necessary changes are well......The chapter is based on the assumption, that technology improvement is not sufficient to achieve a sustainable world community. Changes in people´s values are necessary. A simple model suggest how values, together with basic needs and with the environmental and societal frames, determine people......´s behavioural pattern and lifestyles. Deliberate changes in social values are illustrated by a historical example. From the side of technology the basic principles in the economy of energy savings are briefly described. The marginally profitable energy savings provides an economic saving. The application...

  8. The problem of valuing new energy technologies

    International Nuclear Information System (INIS)

    Awerbuch, Shimon.

    1996-01-01

    A brief editorial outlines the concepts and challenges facing the valuation of modular, renewable energy technologies which are covered in a special issue of ''Energy Policy''. The main problem is the narrowness of the traditional discounted cash flow analysis for valuing such projects when some of the benefits (e.g. flexibility, financial risk, reduction in overhead and indirect costs) are not fully recognized at the outset. (UK)

  9. Value of the energy data base

    Energy Technology Data Exchange (ETDEWEB)

    King, D.W.; Griffiths, J.M.; Roderer, N.K.; Wiederkehr, R.R.V.

    1982-03-31

    An assessment was made of the Energy Data Base (EDB) of the Department of Energy's Technical Information Center (TIC). As the major resource containing access information to the world's energy literature, EDB products and services are used extensively by energy researchers to identify journal articles, technical reports and other items of potential utility in their work. The approach taken to assessing value begins with the measurement of extent of use of the EDB. Apparent value is measured in terms of willingness to pay. Consequential value is measured in terms of effect - for searching, the cost of reading which results; and for reading, the savings which result from the application of the information obtained in reading. Resulting estimates of value reflect value to the searchers, the reader, and the reader's organization or funding source. A survey of the 60,000 scientists and eingineers funded by the DOE shows that annually they read about 7.1 million journal articles and 6.6 million technical reports. A wide range of savings values were reported for one-fourth of all article readings and three-fourths of all report readings. There was an average savings of $590 per reading of all articles; there was an average savings of $1280 for technical reports. The total annual savings attributable to reading by DOE-funded scientists and engineers is estimated to be about $13 billion. An investment of $5.3 billion in the generation of information and about $500 million in processing and using information yields a partial return of about $13 billion. Overall, this partial return on investment is about 2.2 to 1. In determining the value of EDB only those searches and readings directly attributable to it are included in the analysis. The values are $20 million to the searchers, $117 million to the readers and $3.6 billion to DOE.

  10. The Business Value of Superior Energy Performance

    Energy Technology Data Exchange (ETDEWEB)

    McKane, Aimee; Scheihing, Paul; Evans, Tracy; Glatt, Sandy; Meffert, William

    2015-08-04

    Industrial facilities participating in the U.S. Department of Energy’s (US DOE) Superior Energy Performance (SEP) program are finding that it provides them with significant business value. This value starts with the implementation of ISO 50001-Energy management system standard, which provides an internationally-relevant framework for integration of energy management into an organization’s business processes. The resulting structure emphasizes effective use of available data and supports continual improvement of energy performance. International relevance is particularly important for companies with a global presence or trading interests, providing them with access to supporting ISO standards and a growing body of certified companies representing the collective knowledge of communities of practice. This paper examines the business value of SEP, a voluntary program that builds on ISO 50001, inviting industry to demonstrate an even greater commitment through third-party verification of energy performance improvement to a specified level of achievement. Information from 28 facilities that have already achieved SEP certification will illustrate key findings concerning both the value and the challenges from SEP/ISO 50001 implementation. These include the facilities’ experience with implementation, internal and external value of third-party verification of energy performance improvement; attractive payback periods and the importance of SEP tools and guidance. US DOE is working to bring the program to scale, including the Enterprise-Wide Accelerator (SEP for multiple facilities in a company), the Ratepayer-Funded Program Accelerator (supporting tools for utilities and program administrators to include SEP in their program offerings), and expansion of the program to other sectors and industry supply chains.

  11. Polaron binding energy and effective mass in the GaAs film

    International Nuclear Information System (INIS)

    Wu Zhenhua; Yan Liangxing; Tian Qiang; Li Hua; Liu Bingcan

    2012-01-01

    The binding energy and effective mass of a polaron in a GaAs film deposited on the Al 0.3 Ga 0.7 As substrate are studied theoretically by using the fractional-dimensional space approach. Our calculations show that the polaron binding energy and mass shift decrease monotonously with increasing the film thickness. For the film thicknesses with L w ≤ 70Å and the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness influence the polaron binding energy and mass shift in the GaAs film. The polaron binding energy and mass shift increase monotonously with increasing the substrate thickness. For the film thickness with L w ≥ 70Å or the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness have no significant influence on the polaron binding energy and mass shift in the GaAs film deposited on the Al 0.3 Ga 0.7 As substrate.

  12. Analysis of experimental positron-molecule binding energies

    International Nuclear Information System (INIS)

    Danielson, J R; Surko, C M; Young, J A

    2010-01-01

    Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.

  13. Nuclear Cartography: Patterns in Binding Energies and Subatomic Structure

    Science.gov (United States)

    Simpson, E. C.; Shelley, M.

    2017-01-01

    Nuclear masses and binding energies are some of the first nuclear properties met in high school physics, and can be used to introduce radioactive decays, fusion, and fission. With relatively little extension, they can also illustrate fundamental concepts in nuclear physics, such as shell structure and pairing, and to discuss how the elements…

  14. Polaron binding energy in polymers: poly[methyl(phenyl)silylene

    Czech Academy of Sciences Publication Activity Database

    Nožár, Juraj; Nešpůrek, Stanislav; Šebera, Jakub

    2012-01-01

    Roč. 18, č. 2 (2012), s. 623-629 ISSN 1610-2940 R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaron * polaron binding energy * polysilane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.984, year: 2012

  15. Biexciton binding energy in ZnSe quantum wells and quantum wires

    DEFF Research Database (Denmark)

    Wagner, Hans-Peter; Langbein, Wolfgang; Hvam, Jørn Märcher

    2002-01-01

    The biexciton binding energy E-XX is investigated in ZnSe/ZnMgSe quantum wells and quantum wires as a function of the lateral confinement by transient four-wave mixing. In the quantum wells one observes for decreasing well width a significant increase in the relative binding energy, saturating...... for well widths less than 8 nm. In the quantum wires an increase of 30% is found in the smallest quantum wire structures compared to the corresponding quantum well value. A simple analytical model taking into account the quantum confinement in these low-dimensional systems is used to explain...

  16. The economic value of fusion energy

    International Nuclear Information System (INIS)

    Kim, S.H.; Clarke, J.; Edmonds, J.

    1996-01-01

    The potential economic benefit of fusion energy technology is significant and could dwarf the world's total expenditure on fusion energy research and development. However, the realization of these benefits will depend on the economic competitiveness of electricity generation from fusion energy technologies relative to that from other existing fossil fueled and renewable technologies, as well as the time in which fusion energy technologies are available for commercial operation. Utilizing the Second Generation Model, a long-term energy/economics model, the potential economic benefit of fusion energy technology for the United States was assessed. Model scenarios with hypothetical fusion power technologies based on the International Thermonuclear Experimental Reactor (ITER) design with varying cost and time of availability showed that significant economic benefit exists from a competitive fusion technology with cost of electricity (COE) of 0.06 $/kWhr and available in the year 2025. The fusion technology with these characteristics resulted in a total discounted GDP benefit of $105 billion from the year 1995 to 2100. On the other hand, uncompetitive fusion technologies with higher COE of 0.12 and 0.09 $/kWhr had little economic benefits. Moreover, delaying the introduction of all fusion technologies from 2025 to 2050 reduced the economic benefits of fusion technologies by more than 60 percent. Aside from the economic benefit of fusion technologies operating in the United States, the potential economic value of international trade in fusion technologies is likely to be even greater. If the United States could capture just a portion of the global electricity market, the export value of the fusion technology could amount to hundreds of billions of dollars, whereas the cost of importing the technology to the United States will erase any benefits derived from GDP increases

  17. Alternate Energy Sources for Thermalplastic Binding Agent Consolidation

    Energy Technology Data Exchange (ETDEWEB)

    Frame, B.J.

    1999-01-01

    A study was conducted to investigate microwave and electron beam technologies as alternate energy sources to consolidate fiber coated with a thermoplastic binding agent into preforms for composite molding applications. Bench experiments showed that both microwave and electron beam energy can produce heat sufficient to melt and consolidate a thermoplastic binding agent applied to fiberglass mat, and several two- and three-dimensional fiberglass preforms were produced with each method. In both cases, it is postulated that the heating was accomplished by the effective interaction of the microwave or electron beam energy with the combination of the mat preform and the tooling used to shape the preform. Both methods contrast with conventional thermal energy applied via infrared heaters or from a heated tool in which the heat to melt the thermoplastic binding agent must diffuse over time from the outer surface of the preform toward its center under a thermal gradient. For these reasons, the microwave and electron beam energy techniques have the potential to rapidly consolidate thick fiber preforms more efficiently than the thermal process. With further development, both technologies have the potential to make preform production more cost effective by decreasing cycle time in the preform tool, reducing energy costs, and by enabling the use of less expensive tooling materials. Descriptions of the microwave and electron beam consolidation experiments and a summary of the results are presented in this report.

  18. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  19. Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

    Science.gov (United States)

    Irwin, Benedict W J; Huggins, David J

    2018-05-08

    We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived from an expansion of the Zwanzig equation used in the exponential averaging method by defining that the system total energy can be partitioned into contributions from each atom. A partitioning method is assumed and used to group terms in the expansion to correspond to individual atoms. AFEP is applied to six example free energy changes to demonstrate the method. Firstly, the hydration free energies of methane, methanol, methylamine, methanethiol, and caffeine in water. AFEP highlights the atoms in the molecules that interact favorably or unfavorably with water. Finally AFEP is applied to the binding free energy of human immunodeficiency virus type 1 protease to lopinavir, and AFEP reveals the contribution of each atom to the binding free energy, indicating candidate areas of the molecule to improve to produce a more strongly binding inhibitor. FEP gives a single value for the free energy change and is already a very useful method. AFEP gives a free energy change for each "part" of the system being simulated, where part can mean individual atoms, chemical groups, amino acids, or larger partitions depending on what the user is trying to measure. This method should have various applications in molecular dynamics studies of physical, chemical, or biochemical phenomena, specifically in the field of computational drug discovery.

  20. Lanthanide 4f-electron binding energies and the nephelauxetic effect in wide band gap compounds

    International Nuclear Information System (INIS)

    Dorenbos, Pieter

    2013-01-01

    Employing data from luminescence spectroscopy, the inter 4f-electron Coulomb repulsion energy U(6, A) in Eu 2+/3+ impurities together with the 5d-centroid energy shift ϵ c (1,3+,A) in Ce 3+ impurities in 40 different fluoride, chloride, bromide, iodide, oxide, sulfide, and nitride compounds has been determined. This work demonstrates that the chemical environment A affects the two energies in a similar fashion; a fashion that follows the anion nephelauxetic sequence F, O, Cl, Br, N, I, S, Se. One may then calculate U(6, A) from well established and accurate ϵ c (1,3+,A) values which are then used as input to the chemical shift model proposed in Dorenbos (2012) [19]. As output it provides the chemical shift of 4f-electron binding energy and therewith the 4f-electron binding energy relative to the vacuum energy. In addition this method provides a tool to routinely establish the binding energy of electrons at the top of the valence band (work function) and the bottom of the conduction band (electron affinity) throughout the entire family of inorganic compounds. How the electronic structure of the compound and lanthanide impurities therein change with type of compound and type of lanthanide is demonstrated. -- Highlights: ► A relationship between 5d centroid shift and 4f-electron Coulomb repulsion energy is established. ► Information on the absolute 4f-electron binding energy of lanthanides in 40 compounds is provided. ► A new tool to determine absolute binding energies of electrons in valence and conduction bands is demonstrated

  1. Western values and the Russian energy weapon

    Science.gov (United States)

    Domingues, Bennett K.

    become heavily involved in oil and gas extraction projects in the region, in particular in Kazakhstan. Yet, efforts to transport that energy to western markets without Russian involvement have met with strong resistance. This thesis demonstrates that part of the reason western firms have been less successful than they hoped to be is because western firms, in particular American firms, are so bound by western ethical norms and the statues that codify them, that they have lost their competitive advantage. The thesis concludes with a discussion of the current day balance of energy resources in Europe, noting that Europe is rapidly growing heavily dependent on Russian oil and gas resources. Given the precedents shown in Georgia and Ukraine, it is only a matter of time before Europe grows so dependent on Russian energy that the individual countries will lose their political and economic independence and in turn, their ability to project western values and values-based ideas throughout the world with impunity.

  2. Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

    International Nuclear Information System (INIS)

    H. H. Farrell; C. D. Van Siclen

    2007-01-01

    Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the 'poor' metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors

  3. Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

    Science.gov (United States)

    Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

    2016-01-01

    We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

  4. Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.

    Science.gov (United States)

    Zhang, Yuxin; Huang, Xiaoqin; Han, Keli; Zheng, Fang; Zhan, Chang-Guo

    2016-11-25

    The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profile of the CocE)-(+)-cocaine binding process in comparison with that of the corresponding CocE-(-)-cocaine binding process. According to the MD simulations, the equilibrium CocE-(+)-cocaine binding mode is similar to the CocE-(-)-cocaine binding mode. However, based on the simulated free energy profiles, a significant free energy barrier (∼5 kcal/mol) exists in the CocE-(+)-cocaine binding process whereas no obvious free energy barrier exists in the CocE-(-)-cocaine binding process, although the free energy barrier of ∼5 kcal/mol is not high enough to really slow down the CocE-(+)-cocaine binding process. In addition, the obtained free energy profiles also demonstrate that (+)-cocaine and (-)-cocaine have very close binding free energies with CocE, with a negligible difference (∼0.2 kcal/mol), which is qualitatively consistent with the nearly same experimental K M values of the CocE enzyme for (+)-cocaine and (-)-cocaine. The consistency between the computational results and available experimental data suggests that the mechanistic insights obtained from this study are reasonable. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  5. Experimental electron binding energies for thulium in different matrices

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Perevoshchikov, L. L.; Yushkevich, Yu. V.; Zbořil, M.

    2015-01-01

    Roč. 202, JUL (2015), s. 46-55 ISSN 0368-2048 R&D Projects: GA MŠk LG14004; GA ČR(CZ) GAP203/12/1896 Institutional support: RVO:61389005 Keywords : Tm-169 * (169)yb * atomic environment * electron binding energy * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.561, year: 2015

  6. A = 4 0+ - 1+ binding-energy difference

    International Nuclear Information System (INIS)

    Gibson, B.F.; Lehman, D.R.

    1982-01-01

    The A = 4 Λ-hypernuclei provide a rich source of information about the s-wave properties of the fundamental hyperon-nucleon (YN) force as well as offer a unique opportunity to investigate the complications that arise in calculations of the properties of bound systems in which one baryon (here the Λ) with a given isospin couples strongly to another (the Σ) with a different isospin. The Λ 4 H - Λ 4 He isodoublet ground-state energies are not consistent with a charge symmetry hypothesis for the YN interaction. The (spin-flip) excitation energies are quite sensitive to the ΛN - ΣN coupling of the YN interaction. In particular, when one represents the free YN interaction in terms of one-channel effective ΛN potentials, the resulting 0 + (ground) state and 1 + (excited) spin-flip state are inversely ordered in terms of binding energies, the 1 + state being more bound. It is the Σ suppression that results from the reduced strength of the ΛN - ΣN off-diagonal coupling potential when the trinucleon core is restricted to isospin-1/2 which we study here. We find this spin-isospin suppression of the Λ-Σ conversion, which is due to the composite nature of the nuclear cores of the Λ 4 H and Λ 4 He hypernuclei, to be a significant factor in understanding the 0 + - 1 + binding energy relationship

  7. Sampling and energy evaluation challenges in ligand binding protein design.

    Science.gov (United States)

    Dou, Jiayi; Doyle, Lindsey; Jr Greisen, Per; Schena, Alberto; Park, Hahnbeom; Johnsson, Kai; Stoddard, Barry L; Baker, David

    2017-12-01

    The steroid hormone 17α-hydroxylprogesterone (17-OHP) is a biomarker for congenital adrenal hyperplasia and hence there is considerable interest in development of sensors for this compound. We used computational protein design to generate protein models with binding sites for 17-OHP containing an extended, nonpolar, shape-complementary binding pocket for the four-ring core of the compound, and hydrogen bonding residues at the base of the pocket to interact with carbonyl and hydroxyl groups at the more polar end of the ligand. Eight of 16 designed proteins experimentally tested bind 17-OHP with micromolar affinity. A co-crystal structure of one of the designs revealed that 17-OHP is rotated 180° around a pseudo-two-fold axis in the compound and displays multiple binding modes within the pocket, while still interacting with all of the designed residues in the engineered site. Subsequent rounds of mutagenesis and binding selection improved the ligand affinity to nanomolar range, while appearing to constrain the ligand to a single bound conformation that maintains the same "flipped" orientation relative to the original design. We trace the discrepancy in the design calculations to two sources: first, a failure to model subtle backbone changes which alter the distribution of sidechain rotameric states and second, an underestimation of the energetic cost of desolvating the carbonyl and hydroxyl groups of the ligand. The difference between design model and crystal structure thus arises from both sampling limitations and energy function inaccuracies that are exacerbated by the near two-fold symmetry of the molecule. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

  8. Binding energy and single–particle Energies in the 16 0 region ...

    African Journals Online (AJOL)

    ... single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Njimegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.

  9. Measurement of Exciton Binding Energy of Monolayer WS2

    Science.gov (United States)

    Chen, Xi; Zhu, Bairen; Cui, Xiaodong

    Excitonic effects are prominent in monolayer crystal of transition metal dichalcogenides (TMDCs) because of spatial confinement and reduced Coulomb screening. Here we use linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE) to measure the exciton binding energy of monolayer WS2. Peaks for excitonic absorptions of the direct gap located at K valley of the Brillouin zone and transitions from multiple points near Γ point of the Brillouin zone, as well as trion side band are shown in the linear absorption spectra of WS2. But there is no gap between distinct excitons and the continuum of the interband transitions. Strong electron-phonon scattering, overlap of excitons around Γ point and the transfer of the oscillator strength from interband continuum to exciton states make it difficult to resolve the electronic interband transition edge even down to 10K. The gap between excited states of the band-edge exciton and the single-particle band is probed by TP-PLE measurements. And the energy difference between 1s exciton and the single-particle gap gives the exciton binding energy of monolayer WS2 to be about 0.71eV. The work is supported by Area of excellency (AoE/P-04/08), CRF of Hong Kong Research Grant Council (HKU9/CRF/13G) and SRT on New Materials of The University of Hong Kong.

  10. Charge compensation and binding energy referencing in XPS analysis

    International Nuclear Information System (INIS)

    Metson, J.B.

    1999-01-01

    Full text: The past decade has seen a number of significant advances in the capabilities of commercial X-ray Photoelectron spectrometers. Of note have been the near universal adoption of monochromatised X-ray sources, very useful advances in spatial resolution, particularly in spectroscopy, and radical developments in sample handling and automation. However one of the most significant advances has been the development of several relatively new concepts in charge compensation. Throughout the evolution of XPS, the ability to compensate for surface charging and accurately determine binding energies, particularly with electrically inhomogenous samples, has remained one of the most intractable problems. Beginning perhaps with the Kratos, 'in the lens' electrostatic mirror/electron source coupled with a magnetic snorkel lens, a number of concepts have been advanced which take a quite different conceptual approach to charge compensation. They differ in a number of quite fundamental ways to the electron flood type compensators widely used and absolutely essential with instruments based on monochromatised sources. The concept of the local return of secondary electrons to their point of emission, largely negates the problems associated with differential charging across different regions of the surface, and suggests the possibility of overcoming one of the central limitations of XPS, that is the inability to compare absolute binding energies of species in different electrical as well as chemical environments. The general status of charge compensation and the use of internal binding energy references in XPS will be reviewed, along with some practical examples of where these techniques work, and where there is clearly still room for further development. Copyright (1999) Australian X-ray Analytical Association Inc

  11. 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

  12. Teaching Children to Value Solar Energy

    Science.gov (United States)

    Hugerat, Muhamad; Saker, Salem; Odeh, Saeed; Agbaria, Adnan

    2011-01-01

    In this educational initiative, we suggest to build a real model of solar village inside the school, which uses only solar energy. These educational initiatives emphasize the importance of energy for a technological society and the advantage of alternative energy sources. In this scientific educational initiative, the pupils in three elementary…

  13. Analysis of oxygen binding-energy variations for BaO on W

    Science.gov (United States)

    Haas, G. A.; Shih, A.; Mueller, D.; Thomas, R. E.

    Interatomic Auger analyses have been made of different forms of BaO layers on W substrates. Variations in Auger spectroscopy energies of the Ba4dBa5pO2p interatomic Auger transition were found to be largely governed by the O2p binding energy of the BaO adsorbate. This was illustrated by comparing results of the Auger data values with values derived from O2p binding energies using ultraviolet photoelectron spectroscopy. Very good agreement was observed not only for the W substrate but also for the W substrate which showed two oxygen-induced electronics state. Variations in binding energy were noted for different states of BaO lattice formation and for different amounts of oxidation, ranging from the transition of Ba to BaO and continuing to the BaO 2 stoichiometry and beyond. Effects were also reported for adsorbate alignment and thermal activation (i.e., reduction) of the oxidized state. An empirical relationship was found suggesting that the more tightly bound the O2p states of the BaO adsorbate were, the lower its work function would be. This link between binding energy and work function was observed to be valid not only for cases of poisoning by oxidation, but held as well during reactivation by the subsequent reduction of the oxide. In addition, this relationship also appeared to predict the low work function obtained through the introduction of substances such as Sc to the BaO-W system. Possible qualitative reasons which might contribute to this are discussed in terms of enhanced dipole effects and shifts in band structure.

  14. Exciton binding energy in a pyramidal quantum dot

    Science.gov (United States)

    Anitha, A.; Arulmozhi, M.

    2018-05-01

    The effects of spatially dependent effective mass, non-parabolicity of the conduction band and dielectric screening function on exciton binding energy in a pyramid-shaped quantum dot of GaAs have been investigated by variational method as a function of base width of the pyramid. We have assumed that the pyramid has a square base with area a× a and height of the pyramid H=a/2. The trial wave function of the exciton has been chosen according to the even mirror boundary condition, i.e. the wave function of the exciton at the boundary could be non-zero. The results show that (i) the non-parabolicity of the conduction band affects the light hole (lh) and heavy hole (hh) excitons to be more bound than that with parabolicity of the conduction band, (ii) the dielectric screening function (DSF) affects the lh and hh excitons to be more bound than that without the DSF and (iii) the spatially dependent effective mass (SDEM) affects the lh and hh excitons to be less bound than that without the SDEM. The combined effects of DSF and SDEM on exciton binding energy have also been calculated. The results are compared with those available in the literature.

  15. Non-abelian binding energies from the lightcone bootstrap

    Energy Technology Data Exchange (ETDEWEB)

    Li, Daliang [Department of Physics, Yale University,New Haven, CT 06511 (United States); Department of Physics and Astronomy, Johns Hopkins University,Baltimore, MD 21218 (United States); Meltzer, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); Poland, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)

    2016-02-23

    We analytically study the lightcone limit of the conformal bootstrap for 4-point functions containing scalars charged under global symmetries. We show the existence of large spin double-twist operators in various representations of the global symmetry group. We then compute their anomalous dimensions in terms of the central charge C{sub T}, current central charge C{sub J}, and the OPE coefficients of low dimension scalars. In AdS, these results correspond to the binding energy of two-particle states arising from the exchange of gravitons, gauge bosons, and light scalar fields. Using unitarity and crossing symmetry, we show that gravity is universal and attractive among different types of two-particle states, while the gauge binding energy can have either sign as determined by the representation of the two-particle state, with universal ratios fixed by the symmetry group. We apply our results to 4D N=1 SQCD and the 3D O(N) vector models. We also show that in a unitary CFT, if the current central charge C{sub J} stays finite when the global symmetry group becomes infinitely large, such as the N→∞ limit of the O(N) vector model, then the theory must contain an infinite number of higher spin currents.

  16. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

    Science.gov (United States)

    Cournia, Zoe; Allen, Bryce; Sherman, Woody

    2017-12-26

    Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives

  17. Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

    International Nuclear Information System (INIS)

    Koepf, W.; Barreiro, L.A.

    1996-01-01

    Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs

  18. 2011 EnergyValue Housing Award Report

    Energy Technology Data Exchange (ETDEWEB)

    Sagan, D.; Del Bianco, M.; Wood, A.

    2012-10-01

    This report details the simulation tool(s) and energy modeling methodology followed in making the energy efficiency estimates and documents the estimated performance of the EVHA award winning houses in comparison with the Building America Benchmark and the associated House Simulation Protocols. A summary of each building and its features is included with a brief description of the project and the judges' comments. The purpose of this report is to assess the energy performance of the 2011 EVHA winners as well as align the EVHA Program with the Building America Program.

  19. 2011 EnergyValue Housing Award Report

    Energy Technology Data Exchange (ETDEWEB)

    Sagan, D. [NAHB Research Center, Upper Marlboro, MD (United States); Del Bianco, M. [NAHB Research Center, Upper Marlboro, MD (United States); Wood, A. [NAHB Research Center, Upper Marlboro, MD (United States)

    2012-10-01

    This report details the simulation tool(s) and energy modeling methodology followed in making the energy efficiency estimates, and documents the estimated performance of the EVHA award-winning houses in comparison with the Building America Benchmark and the associated House Simulation Protocols. A summary of each building and its features is included with a brief description of the project and the judges’ comments.

  20. 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)

  1. 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.

  2. Binding energies and chemical shifts of least bound core electron excitations in cubic Asub(N)Bsub(8-N) semiconductors

    International Nuclear Information System (INIS)

    Bechstedt, F.; Enderlein, R.; Wischnewski, R.

    1981-01-01

    Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)

  3. VALUES-ORIENTED PROJECT MANAGEMENT OF RENEWABLE ENERGY

    Directory of Open Access Journals (Sweden)

    Олександр Михайлович ВОЗНИЙ

    2017-03-01

    Full Text Available The value-oriented approach to project management of renewable energy based on classification stage of the life cycle of products of the projects, adapted to the goals and objectives of information modeling, which allowed to formulate stricter requirements information models used at different stages of the power plant is proposed. A classification of the alternative energy projects, which highlighting areas for activities is proposed. The list of stakeholders that have an impact on alternative energy projects and presented their classification is defined. The value of alternative energy projects considered from the standpoint of a utilitarian approach, using the concept of utility and on the basis of this concept proposed classification values of alternative energy projects. Criteria values as indicators for assessing the value of alternative energy projects and their weights determined by pairwise comparison. To take into account the changes of the value criteria over time proposed to use the key control points value, assessed value criteria in various key points of control, defined indicator of the total value of alternative energy projects. The classification of risks and tools for value-oriented risk management in alternative energy projects is proposed. Further study authors plan to link the development of mechanisms for harmonization value alternative energy projects for their stakeholders.

  4. On expectation values for nuclear energy levels

    International Nuclear Information System (INIS)

    De Wet, J.A.

    1978-01-01

    The nuclear model is built up by constructing measured states, including the ground state, from the vacuum state. All states are, however, not accessible from the ground state so that selection rules may be found which at the same time impose even more stringent conditions on the labelling of energy levels. These are the subject of this paper

  5. 1999 Annual Report: Delivering energy value

    International Nuclear Information System (INIS)

    2000-01-01

    Union Gas Limited, a subsidiary of Westcoast Energy Company, is a major Canadian natural gas utility, providing energy delivery and related services to 1.1 million residential, commercial and industrial customers in over 400 communities in northern, southwestern and eastern Ontario. Union Gas also provides natural gas storage and transportation services for other utilities and energy market participants in Ontario, Quebec and the northeastern United States. In 1999 the Company had revenues of 1.5 billion, net income of $ 95 million, and assets totalling $ 3.8 billion. Net income was down from $ 109 million in 1998, due mainly to the impact of the sale of the Company's retail merchandise program to Union Energy, a lower approved rate of return on common equity. Full-time employees number about 2,500. Total throughput for 1999 was 34.6 billion cubic metres of natural gas, up 8.9 per cent from 1998. The Company undertook significant reorganization and restructuring during 1999, to emphasize critical business processes. The reorganization, which saw the divestiture of the retail merchandise programs to an unregulated affiliate, Union Energy, resulted in a flat, flexible and efficient enterprise, more capable of timely response to changing market opportunities and customer needs. Union Gas also filed application with the Ontario Energy Board for rates for the year 2000 and beyond, using the performance-based regulation framework; completed construction of a $ 16 million, 90 km pipeline to make natural gas service available to Parry Sound; Launched 'enoms' a new Internet-based natural gas nominations system; completed the first phase of the $ 17 million Century Pools storage development project, and applied to build the second phase, comprising a $37 million addition to the storage pools at the Mandasumin, Bluewater and Oil City pools; and completed several smaller projects totalling $ 5.2 million to give access to natural gas to 2,300 new customers at various parts of

  6. Valuing the attributes of renewable energy investments

    International Nuclear Information System (INIS)

    Bergmann, Ariel; Hanley, Nick; Wright, Robert

    2006-01-01

    Increasing the proportion of power derived from renewable energy sources is becoming an increasingly important part of many countries' strategies to achieve reductions in greenhouse gas emissions. However, renewable energy investments can often have external costs and benefits, which need to be taken into account if socially optimal investments are to be made. This paper attempts to estimate the magnitude of these external costs and benefits for the case of renewable technologies in Scotland, a country which has set particularly ambitious targets for expanding renewable energy. The external effects we consider are those on landscape quality, wildlife and air quality. We also consider the welfare implications of different investment strategies for employment and electricity prices. The methodology used to do this is the choice experiment technique. Renewable technologies considered include hydro, on-shore and off-shore wind power and biomass. Welfare changes for different combinations of impacts associated with different investment strategies are estimated. We also test for differences in preferences towards these impacts between urban and rural communities, and between high- and low-income households. (author)

  7. Valuing the attributes of renewable energy investments

    Energy Technology Data Exchange (ETDEWEB)

    Bergmann, Ariel [Economics Department, University of Glasgow, Adam Smith Building, Glasgow G12 8RT (United Kingdom); Hanley, Nick; Wright, Robert [Economics Department, University of Stirling, Stirling FK9 4LA, Scotland (United Kingdom)

    2006-06-15

    Increasing the proportion of power derived from renewable energy sources is becoming an increasingly important part of many countries' strategies to achieve reductions in greenhouse gas emissions. However, renewable energy investments can often have external costs and benefits, which need to be taken into account if socially optimal investments are to be made. This paper attempts to estimate the magnitude of these external costs and benefits for the case of renewable technologies in Scotland, a country which has set particularly ambitious targets for expanding renewable energy. The external effects we consider are those on landscape quality, wildlife and air quality. We also consider the welfare implications of different investment strategies for employment and electricity prices. The methodology used to do this is the choice experiment technique. Renewable technologies considered include hydro, on-shore and off-shore wind power and biomass. Welfare changes for different combinations of impacts associated with different investment strategies are estimated. We also test for differences in preferences towards these impacts between urban and rural communities, and between high- and low-income households. (author)

  8. Experimental Determination of pK[subscript a] Values and Metal Binding for Biomolecular Compounds Using [superscript 31]P NMR Spectroscopy

    Science.gov (United States)

    Swartz, Mason A.; Tubergen, Philip J.; Tatko, Chad D.; Baker, Rachael A.

    2018-01-01

    This lab experiment uses [superscript 31]P NMR spectroscopy of biomolecules to determine pK[subscript a] values and the binding energies of metal/biomolecule complexes. Solutions of adenosine nucleotides are prepared, and a series of [superscript 31]P NMR spectra are collected as a function of pH and in the absence and presence of magnesium or…

  9. Value at Risk models for Energy Risk Management

    OpenAIRE

    Novák, Martin

    2010-01-01

    The main focus of this thesis lies on description of Risk Management in context of Energy Trading. The paper will predominantly discuss Value at Risk and its modifications as a main overall indicator of Energy Risk.

  10. Effect of isovector coupling channel on the macroscopic part of the nuclear binding energy

    International Nuclear Information System (INIS)

    Haddad, S.

    2011-04-01

    The effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy is determined utilizing the relativistic density dependent Thomas-Fermi approach for the calculation of the macroscopic part of the nuclear binding energy, and the dependency of this effect on the numbers of neutrons and protons is studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect sharpens with growing excess of the number of neutrons on the number of protons. (author)

  11. Extended fenske-hall calculation of inner-shell binding energies using ( Z + 1)-bazis sets: Sulfur-containing molecules

    Science.gov (United States)

    Zwanziger, Ch.; Zwanziger, H.; Szargan, R.; Reinhold, J.

    1981-08-01

    It is shown that the S1s and S2p binding energies and their chemical shifts in the molecules H 2S, SO 2, SF 6 and COS obtained with hole-state calculations using an extended Fenske-Hall method are in good agreement with experimental values if mixed ( Z + 1)-basis sets are applied.

  12. Resonance energy transfer study on the proximity relationship between the GTP binding site and the rifampicin binding site of Escherichia coli RNA polymerase

    International Nuclear Information System (INIS)

    Kumar, K.P.; Chatterji, D.

    1990-01-01

    Terbium(III) upon complexation with guanosine 5'-triphosphate showed remarkable enhancement of fluorescence emission at 488 and 545 nm when excited at 295 nm. Analysis of the binding data yielded a value for the mean K d between Tb(III) and GTP of 0.2 μM, with three binding sites for TB(III) on GTP. 31 P and 1 H NMR measurements revealed that Tb(III) mainly binds the phosphate moiety of GTP. Fluorescence titration of the emission signals of the TbGTP complex with varying concentrations of Escherichia coli RNA polymerase resulted in a K d values of 4 μM between the TbGTP and the enzyme. It was observed that TbGTP can be incorporated in the place of GTP during E. coli RNA polymerase catalyzed abortive synthesis of dinucleotide tetraphosphate at T7A2 promoter. Both the substrate TbGTP and the inhibitor of the initiation of transcription rifampicin bind to the β-subunit of E. coli RNA polymerase. This allows the measurement of the fluorescence excited-state energy transfer from the donor TbGTP-RNA polymerase to the acceptor rifampicin. Both emission bands of Tb(III) overlap with the rifampicin absorption, and the distances at 50% efficiency of energy transfer were calculated to be 28 and 24 angstrom for the 488- and 545-nm emission bands, respectively. The distance between the substrate binding site and the rifampicin binding site on the β-subunit of E. coli RNA polymerase was measured to be around 30 angstrom. This suggest that the nature of inhibition of transcription by rifampicin is essentially noncompetitive with the substrate

  13. Measuring energy efficiency in economics: Shadow value approach

    Science.gov (United States)

    Khademvatani, Asgar

    For decades, academic scholars and policy makers have commonly applied a simple average measure, energy intensity, for studying energy efficiency. In contrast, we introduce a distinctive marginal measure called energy shadow value (SV) for modeling energy efficiency drawn on economic theory. This thesis demonstrates energy SV advantages, conceptually and empirically, over the average measure recognizing marginal technical energy efficiency and unveiling allocative energy efficiency (energy SV to energy price). Using a dual profit function, the study illustrates how treating energy as quasi-fixed factor called quasi-fixed approach offers modeling advantages and is appropriate in developing an explicit model for energy efficiency. We address fallacies and misleading results using average measure and demonstrate energy SV advantage in inter- and intra-country energy efficiency comparison. Energy efficiency dynamics and determination of efficient allocation of energy use are shown through factors impacting energy SV: capital, technology, and environmental obligations. To validate the energy SV, we applied a dual restricted cost model using KLEM dataset for the 35 US sectors stretching from 1958 to 2000 and selected a sample of the four sectors. Following the empirical results, predicted wedges between energy price and the SV growth indicate a misallocation of energy use in stone, clay and glass (SCG) and communications (Com) sectors with more evidence in the SCG compared to the Com sector, showing overshoot in energy use relative to optimal paths and cost increases from sub-optimal energy use. The results show that energy productivity is a measure of technical efficiency and is void of information on the economic efficiency of energy use. Decomposing energy SV reveals that energy, capital and technology played key roles in energy SV increases helping to consider and analyze policy implications of energy efficiency improvement. Applying the marginal measure, we also

  14. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

    International Nuclear Information System (INIS)

    Peterson, K.A.; Dunning, T.H. Jr.

    1995-01-01

    The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

  15. Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.

    2014-01-01

    Roč. 197, DEC (2014), s. 64-71 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

  16. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

    Science.gov (United States)

    Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M

    2016-09-01

    We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate

  17. Conservation law of plants' energy value dependence of plants ...

    African Journals Online (AJOL)

    The plants differences in biochemical composition are analyzed, and the conservation law of energy value in plants is obtained. The link between the need for the nutrients and the plants biochemical composition is examined, Liebig's law is specified. Keywords: plant's biochemical composition, biochemistry, energy value in ...

  18. Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Mathématiques spéciales, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)

    2013-08-01

    In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities.

  19. Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities

  20. Hydrogenic-Donor Impurity Binding Energy Dependence of the Electric Field in GaAs/AlxGa1−xAs Quantum Rings

    Directory of Open Access Journals (Sweden)

    Guangxin Wang

    2013-01-01

    Full Text Available Using a variational method with two-parameter trial wave function and the effective mass approximation, the binding energy of a donor impurity in GaAs/AlxGa1−xAs cylindrical quantum ring (QR subjected to an external field is calculated. It is shown that the donor impurity binding energy is highly dependent on the QR structure parameters (radial thickness and height, impurity position, and external electric field. The binding energy increases inchmeal as the QR parameters (radial thickness and height decrease until a maximum value for a central impurity and then begins to drop quickly. The applied electric field can significantly modify the spread of electronic wave function in the QR and shift electronic wave function from the donor position and then leads to binding energy changes. In addition, results for the binding energies of a hydrogenic donor impurity as functions of the impurity position and applied electric field are also presented.

  1. Estimation of cost and value of energy from wind turbines

    International Nuclear Information System (INIS)

    Tande, J.O.; Fransden, S.

    1995-01-01

    The International Energy Agency expert group on recommended practices for wind turbine testing and evaluation is finalizing a second edition of the E stimation of cost of energy from wind energy conversion systems . This paper summarizes those recommendations. Further, the value of wind energy in terms of the associated savings is discussed, and a case study is undertaken to illustrate wind energy cost/benefit analyses. The paper concludes that while the recommended practices on cost estimation may be useful in connection with wind energy feasibility studies there is still a need for further international agreement upon guidelines on how to assess wind energy benefits. (author)

  2. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.

    Science.gov (United States)

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-04-15

    The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.

  3. 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.

  4. Measuring industrial energy efficiency: Physical volume versus economic value

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, S.L.; Niefer, M.J.; Roop, J.M.

    1996-12-01

    This report examines several different measures of industrial output for use in constructing estimates of industrial energy efficiency and discusses some reasons for differences between the measures. Estimates of volume-based measures of output, as well as 3 value-based measures of output (value of production, value of shipments, and value added), are evaluated for 15 separate 4-digit industries. Volatility, simple growth rate, and trend growth rate estimates are made for each industry and each measure of output. Correlations are made between the volume- and value-based measures of output. Historical energy use data are collected for 5 of the industries for making energy- intensity estimates. Growth rates in energy use, energy intensity, and correlations between volume- and value-based measures of energy intensity are computed. There is large variability in growth trend estimates both long term and from year to year. While there is a high correlation between volume- and value-based measures of output for a few industries, typically the correlation is low, and this is exacerbated for estimates of energy intensity. Analysis revealed reasons for these low correlations. It appears that substantial work must be done before reliable measures of trends in the energy efficiency of industry can be accurately characterized.

  5. Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

    KAUST Repository

    Evoli, Stefania; Mobley, David L.; Guzzi, Rita; Rizzuti, Bruno

    2016-01-01

    experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S

  6. 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.

  7. 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.

  8. An accurate redetermination of the sup 1 sup 1 sup 8 Sn binding energy

    CERN Document Server

    Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Y V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A

    2002-01-01

    The energy of well-known strong gamma line from sup 1 sup 9 sup 8 Au, the 'gold standard', has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined, which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, B sub n , from complicated (n, gamma) spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taken into account by a Monte-Carlo simulation. The procedure was used in obtaining B sub n for sup 1 sup 1 sup 8 Sn. The gamma-ray spectrum from thermal neutron radiative capture by sup 1 sup 1 sup 7 Sn has been measured on the IBR-2 pulsed reactor. gamma-rays were detected by a 72 cm sup 3 HPGe detector. For a better determination of B sub n...

  9. Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

    Energy Technology Data Exchange (ETDEWEB)

    Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)

    2015-10-01

    Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.

  10. External electric field effect on the binding energy of a hydrogenic donor impurity in InGaAsP/InP concentric double quantum rings

    Science.gov (United States)

    Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin

    2018-04-01

    Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.

  11. Effect of binding in cyclic phosphorylation-dephosphorylation process and in energy transformation.

    Science.gov (United States)

    Sarkar, A; Beard, D A; Franza, B R

    2006-07-01

    The effects of binding on the phosphorylation-dephosphorylation cycle (PDPC) - one of the key components of the signal transduction processes - is analyzed based on a mathematical model. The model shows that binding of proteins, forming a complex, diminishes the ultrasensitivity of the PDPC to the differences in activity between kinase and phosphatase in the cycle. It is also found that signal amplification depends upon the strength of the binding affinity of the protein (phosphorylated or dephosphorylated) to other proteins . It is also observed that the amplification of signal is not only dependent on phosphorylation potential but also on binding properties and resulting adjustments in binding energies.

  12. Energy efficiency and economic value in affordable housing

    International Nuclear Information System (INIS)

    Chegut, Andrea; Eichholtz, Piet; Holtermans, Rogier

    2016-01-01

    Strong rental protection in the affordable housing market often prohibits landlords from charging rental premiums for energy-efficient dwellings. This may impede (re)development of energy efficient affordable housing. In the Netherlands, affordable housing institutions regularly sell dwellings from their housing stock to individual households. If they can sell energy efficient dwellings at a premium, this may stimulate investments in the environmental performance of homes. We analyze the value effects of energy efficiency in the affordable housing market, by using a sample of 17,835 homes sold by Dutch affordable housing institutions in the period between 2008 and 2013. We use Energy Performance Certificates to determine the value of energy efficiency in these transactions. We document that dwellings with high energy efficiency sell for 2.0–6.3% more compared to otherwise similar dwellings with low energy efficiency. This implies a premium of some EUR 3,000 to EUR 9,700 for highly energy efficient affordable housing. - Highlights: • Dutch affordable housing suppliers recoup sustainability investment by selling dwellings. • Energy-efficient affordable dwellings sell at a premium. • A-labeled dwellings are 6.3% – 9,300 euros – more valuable than C-labeled ones. • The combined value effect of refurbishing an affordable housing dwelling, including improving the energy efficiency, of 20% would more than pay for the retrofit.

  13. Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria.

    Directory of Open Access Journals (Sweden)

    M Olivia Kim

    2015-10-01

    Full Text Available BACE-1 is the β-secretase responsible for the initial amyloidogenesis in Alzheimer's disease, catalyzing hydrolytic cleavage of substrate in a pH-sensitive manner. The catalytic mechanism of BACE-1 requires water-mediated proton transfer from aspartyl dyad to the substrate, as well as structural flexibility in the flap region. Thus, the coupling of protonation and conformational equilibria is essential to a full in silico characterization of BACE-1. In this work, we perform constant pH replica exchange molecular dynamics simulations on both apo BACE-1 and five BACE-1-inhibitor complexes to examine the effect of pH on dynamics and inhibitor binding properties of BACE-1. In our simulations, we find that solution pH controls the conformational flexibility of apo BACE-1, whereas bound inhibitors largely limit the motions of the holo enzyme at all levels of pH. The microscopic pKa values of titratable residues in BACE-1 including its aspartyl dyad are computed and compared between apo and inhibitor-bound states. Changes in protonation between the apo and holo forms suggest a thermodynamic linkage between binding of inhibitors and protons localized at the dyad. Utilizing our recently developed computational protocol applying the binding polynomial formalism to the constant pH molecular dynamics (CpHMD framework, we are able to obtain the pH-dependent binding free energy profiles for various BACE-1-inhibitor complexes. Our results highlight the importance of correctly addressing the binding-induced protonation changes in protein-ligand systems where binding accompanies a net proton transfer. This work comprises the first application of our CpHMD-based free energy computational method to protein-ligand complexes and illustrates the value of CpHMD as an all-purpose tool for obtaining pH-dependent dynamics and binding free energies of biological systems.

  14. 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.

  15. Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.

    Directory of Open Access Journals (Sweden)

    Caselle Michele

    2007-09-01

    Full Text Available Abstract Background Specific binding of proteins to DNA is one of the most common ways gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a simple recognition code, therefore the prediction of DNA target sequences is not straightforward. DNA-protein interactions can be studied using computational methods which can complement the current experimental methods and offer some advantages. In the present work we use physical effective potentials to evaluate the DNA-protein binding affinities for the λ repressor-DNA complex for which structural and thermodynamic experimental data are available. Results The binding free energy of two molecules can be expressed as the sum of an intermolecular energy (evaluated using a molecular mechanics forcefield, a solvation free energy term and an entropic term. Different solvation models are used including distance dependent dielectric constants, solvent accessible surface tension models and the Generalized Born model. The effect of conformational sampling by Molecular Dynamics simulations on the computed binding energy is assessed; results show that this effect is in general negative and the reproducibility of the experimental values decreases with the increase of simulation time considered. The free energy of binding for non-specific complexes, estimated using the best energetic model, agrees with earlier theoretical suggestions. As a results of these analyses, we propose a protocol for the prediction of DNA-binding target sequences. The possibility of searching regulatory elements within the bacteriophage λ genome using this protocol is explored. Our analysis shows good prediction capabilities, even in absence of any thermodynamic data and information on the naturally recognized sequence. Conclusion This study supports the conclusion that physics-based methods can offer a completely complementary

  16. Photoionization cross section and binding energy of single dopant in hollow cylindrical core/shell quantum dot

    Science.gov (United States)

    Feddi, E.; El-Yadri, M.; Dujardin, F.; Restrepo, R. L.; Duque, C. A.

    2017-02-01

    In this study, we have investigated the confined donor impurity in a hollow cylindrical-shell quantum dot. The charges are assumed to be completely confined to the interior of the shell with rigid walls. Within the framework of the effective-mass approximation and by using a simple variational approach, we have computed the donor binding energy as a function of the shell sizes in order to study the behavior of the electron-impurity attraction for a very small thickness. Our results show that the binding energy of a donor impurity placed at the center of cylindrical core/shell dots depends strongly on the shell size. The binding energy increases when the shell-wideness becomes smaller and shows the same behavior as in a simple cylindrical quantum dot. A special case has been studied, which corresponds to the ratio between the inner and outer radii near to one (a/b → 1) for which our model gives a non-significant behavior of the impurity binding energy. This fact implies the existence of a critical value (a/b) for which the binding energy of the donor impurity tends to the limit value of 4 effective Rydbergs as in a 2D quantum well. We also analyse the photoionization cross section considering only the in-plane incident radiation polarization. We determine its behavior as a function of photon energy, shell size, and donor position. The measurement of photoionization in such systems would be of great interest to understand the optical properties of carriers in quantum dots.

  17. Values, Perceived Risks and Benefits, and Acceptability of Nuclear Energy

    NARCIS (Netherlands)

    de Groot, Judith I. M.; Steg, Linda; Poortinga, Wouter

    We examined how personal values and perceptions of risks and benefits are associated with the acceptability of nuclear energy (NE). A theoretical model is tested in which beliefs about the risks and benefits of NE mediate the relationship between values and acceptability. The results showed that

  18. Energy and expectation values of the PsH system

    International Nuclear Information System (INIS)

    Mitroy, J.

    2006-01-01

    Close to converged energies and expectation values for PsH are computed using a ground state wave function consisting of 1800 explicitly correlated gaussians. The best estimate of the Ps ∞ H energy was -0.789 196 740 hartree which is the lowest variational energy to date. The 2γ annihilation rate for Ps ∞ H was 2.471 78x10 9 s -1

  19. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

    Science.gov (United States)

    Dolenc, Jožica; Oostenbrink, Chris; Koller, Jože; van Gunsteren, Wilfred F.

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand–solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand–DNA binding. PMID:15687382

  20. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site.

    Science.gov (United States)

    Dolenc, Jozica; Oostenbrink, Chris; Koller, Joze; van Gunsteren, Wilfred F

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG).d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand-solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand-DNA binding.

  1. Exciton binding energy in GaAsBiN spherical quantum dot heterostructures

    Science.gov (United States)

    Das, Subhasis; Dhar, S.

    2017-03-01

    The ground state exciton binding energies (EBE) of heavy hole excitons in GaAs1-x-yBixNy - GaAs spherical quantum dots (QD) are calculated using a variational approach under 1s hydrogenic wavefunctions within the framework of effective mass approximation. Both the nitrogen and the bismuth content in the material are found to affect the binding energy, in particular for larger nitrogen content and lower dot radii. Calculations also show that the ground state exciton binding energies of heavy holes increase more at smaller dot sizes as compared to that for the light hole excitons.

  2. Time-Varying Value of Energy Efficiency in Michigan

    Energy Technology Data Exchange (ETDEWEB)

    Mims, Natalie; Eckman, Tom; Schwartz, Lisa C.

    2018-04-02

    Quantifying the time-varying value of energy efficiency is necessary to properly account for all of its benefits and costs and to identify and implement efficiency resources that contribute to a low-cost, reliable electric system. Historically, most quantification of the benefits of efficiency has focused largely on the economic value of annual energy reduction. Due to the lack of statistically representative metered end-use load shape data in Michigan (i.e., the hourly or seasonal timing of electricity savings), the ability to confidently characterize the time-varying value of energy efficiency savings in the state, especially for weather-sensitive measures such as central air conditioning, is limited. Still, electric utilities in Michigan can take advantage of opportunities to incorporate the time-varying value of efficiency into their planning. For example, end-use load research and hourly valuation of efficiency savings can be used for a variety of electricity planning functions, including load forecasting, demand-side management and evaluation, capacity planning, long-term resource planning, renewable energy integration, assessing potential grid modernization investments, establishing rates and pricing, and customer service (KEMA 2012). In addition, accurately calculating the time-varying value of efficiency may help energy efficiency program administrators prioritize existing offerings, set incentive or rebate levels that reflect the full value of efficiency, and design new programs.

  3. From free energy to expected energy: Improving energy-based value function approximation in reinforcement learning.

    Science.gov (United States)

    Elfwing, Stefan; Uchibe, Eiji; Doya, Kenji

    2016-12-01

    Free-energy based reinforcement learning (FERL) was proposed for learning in high-dimensional state and action spaces. However, the FERL method does only really work well with binary, or close to binary, state input, where the number of active states is fewer than the number of non-active states. In the FERL method, the value function is approximated by the negative free energy of a restricted Boltzmann machine (RBM). In our earlier study, we demonstrated that the performance and the robustness of the FERL method can be improved by scaling the free energy by a constant that is related to the size of network. In this study, we propose that RBM function approximation can be further improved by approximating the value function by the negative expected energy (EERL), instead of the negative free energy, as well as being able to handle continuous state input. We validate our proposed method by demonstrating that EERL: (1) outperforms FERL, as well as standard neural network and linear function approximation, for three versions of a gridworld task with high-dimensional image state input; (2) achieves new state-of-the-art results in stochastic SZ-Tetris in both model-free and model-based learning settings; and (3) significantly outperforms FERL and standard neural network function approximation for a robot navigation task with raw and noisy RGB images as state input and a large number of actions. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

  4. Time-varying value of electric energy efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Mims, Natalie A.; Eckman, Tom; Goldman, Charles

    2017-06-30

    Electric energy efficiency resources save energy and may reduce peak demand. Historically, quantification of energy efficiency benefits has largely focused on the economic value of energy savings during the first year and lifetime of the installed measures. Due in part to the lack of publicly available research on end-use load shapes (i.e., the hourly or seasonal timing of electricity savings) and energy savings shapes, consideration of the impact of energy efficiency on peak demand reduction (i.e., capacity savings) has been more limited. End-use load research and the hourly valuation of efficiency savings are used for a variety of electricity planning functions, including load forecasting, demand-side management and evaluation, capacity and demand response planning, long-term resource planning, renewable energy integration, assessing potential grid modernization investments, establishing rates and pricing, and customer service. This study reviews existing literature on the time-varying value of energy efficiency savings, provides examples in four geographically diverse locations of how consideration of the time-varying value of efficiency savings impacts the calculation of power system benefits, and identifies future research needs to enhance the consideration of the time-varying value of energy efficiency in cost-effectiveness screening analysis. Findings from this study include: -The time-varying value of individual energy efficiency measures varies across the locations studied because of the physical and operational characteristics of the individual utility system (e.g., summer or winter peaking, load factor, reserve margin) as well as the time periods during which savings from measures occur. -Across the four locations studied, some of the largest capacity benefits from energy efficiency are derived from the deferral of transmission and distribution system infrastructure upgrades. However, the deferred cost of such upgrades also exhibited the greatest range

  5. First lattice calculation of the B-meson binding and kinetic energies

    CERN Document Server

    Crisafulli, M; Martinelli, G; Sachrajda, Christopher T C

    1995-01-01

    We present the first lattice calculation of the B-meson binding energy \\labar and of the kinetic energy -\\lambda_1/2 m_Q of the heavy-quark inside the pseudoscalar B-meson. This calculation has required the non-perturbative subtraction of the power divergences present in matrix elements of the Lagrangian operator \\bar h D_4 h and of the kinetic energy operator \\bar h \\vec D^2 h. The non-perturbative renormalisation of the relevant operators has been implemented by imposing suitable renormalisation conditions on quark matrix elements, in the Landau gauge. Our numerical results have been obtained from several independent numerical simulations at \\beta=6.0 and 6.2, and using, for the meson correlators, the results obtained by the APE group at the same values of \\beta. Our best estimate, obtained by combining results at different values of \\beta, is \\labar =190 \\err{50}{30} MeV. For the \\overline{MS} running mass, we obtain \\overline {m}_b(\\overline {m}_b) =4.17 \\pm 0.06 GeV, in reasonable agreement with previous...

  6. The effect of including tensor forces in nucleon-nucleon interaction on three-nucleon binding energy

    International Nuclear Information System (INIS)

    Osman, A.; Ramadan, S.

    1986-01-01

    Separable two-body interactions are used in considering the three-nucleon problem. The nucleon-nucleon potentials are taken to include attraction and repulsion as well as tensor forces. The separable approximation is used in order to investigate the effect of the tensor forces. The separable expansion is introduced in the three-nucleon problem, by which the Faddeev equations are reduced to a well-behaved set of coupled integral equations. Numerical calculations are carried out for the obtained integral equations using potential functions of the Yamaguchi, Gaussian, Takabin, Mongan and Reid forms. The present calculated values of the binding energies of the 3 H and 3 He nuclei are in good agreement with the experimental values. The effect of including the tensor forces in the nucleon-nucleon interactions is found to improve the three-nucleon binding energy by about 4.490% to 8.324%. 37 refs., 2 tabs. (author)

  7. Application of the step-wise regression procedure to the semi-empirical formulae of the nuclear binding energy

    International Nuclear Information System (INIS)

    Eissa, E.A.; Ayad, M.; Gashier, F.A.B.

    1984-01-01

    Most of the binding energy semi-empirical terms without the deformation corrections used by P.A. Seeger are arranged in a multiple linear regression form. The stepwise regression procedure with 95% confidence levels for acceptance and rejection of variables is applied for seeking a model for calculating binding energies of even-even (E-E) nuclei through a significance testing of each basic term. Partial F-values are taken as estimates for the significance of each term. The residual standard deviation and the overall F-value are used for selecting the best linear regression model. (E-E) nuclei are taken into sets lying between two successive proton and neutron magic numbers. The present work is in favour of the magic number 126 followed by 164 for the neutrons and indecisive in supporting the recently predicted proton magic number 114 rather than the previous one, 126. (author)

  8. Social values and political realities in the energy system

    International Nuclear Information System (INIS)

    Reuter, A.L.

    2001-01-01

    Social values, which represent our visions, determine the decisions made in the energy sector more than their technical feasibility. The present energy system is based on 80 % fossil fuels. This situation will continue at least for the coming 20 years, since there are no innovations and no radical change of lifestyle to be expected within this time frame. The absolute level of energy consumption will raise. The rural - urban migration will continue. Scenarios of feasible energy developments may be characterized by fossil-, renewable and nuclear driven energy technologies. The worldwide energy resources are plentiful available and are sufficient even for a growing population. The conflicting objectives of the decision makers in the energy sector drive the energy dichotomies, the sustainability, and the effects of energy competition to an even more severe situation. System Engineering is an approach, which combines systems analysis and technology know-how and by which realistic and optimal energy solutions may be developed. Verbundplan uses System Engineering to plan and erect complex power systems, especially hydro power plants, to evaluate decisions in the energy and environmental field and to optimize investments and the operation of energy systems. (author)

  9. Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Wang, Yan [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201 (China); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Yang, Xuexian [Department of Physics, Jishou University, Jishou, Hunan 416000 (China); Yang, Yezi [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2014-11-30

    Highlights: • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. • Thermal XPS resolves the Debye temperature and atomic cohesive energy. - Abstract: Numerical reproduction of the measured 4f{sub 7/2} energy shift of Ir(1 0 0), (1 1 1), and (2 1 0) solid skins turns out the following: (i) the 4f{sub 7/2} level of an isolated Ir atom shifts from 56.367 eV to 60.332 eV by 3.965 eV upon bulk formation; (ii) the local energy density increases by up to 130% and the atomic cohesive energy decreases by 70% in the skin region compared with the bulk values. Numerical match to observation of the temperature dependent energy shift derives the Debye temperature that varies from 285.2 K (Surface) to 315.2 K (Bulk). We clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and quantum entrapment of electron binding energy, which perturbs the Hamiltonian and the core shifts in the skin region.

  10. Binding free energy analysis of protein-protein docking model structures by evERdock.

    Science.gov (United States)

    Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

    2018-03-14

    To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

  11. Value of heart-type fatty acid-binding protein (H-FABP) for ...

    African Journals Online (AJOL)

    Key Words: heart-type fatty acid-binding protein, acute coronary syndrome, biomarker. ... is essential to prevent major complications and death. Routinely used biomarkers such ..... fatty acid binding proteins: their function and physiological sig-.

  12. Effect of magnetic field on the impurity binding energy of the excited ...

    Indian Academy of Sciences (India)

    The effect of external magnetic field on the excited state energies in a spherical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic field, the ...

  13. Effect of magnetic field on the impurity binding energy of the excited ...

    Indian Academy of Sciences (India)

    Abstract. The effect of external magnetic field on the excited state energies in a spher- ical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic ...

  14. Systematic studies of binding energy dependence of neutron-proton momentum correlation function

    International Nuclear Information System (INIS)

    Wei, Y B; Ma, Y G; Shen, W Q; Ma, G L; Wang, K; Cai, X Z; Zhong, C; Guo, W; Chen, J G; Fang, D Q; Tian, W D; Zhou, X F

    2004-01-01

    Hanbury Brown-Twiss (HBT) results of the neutron-proton correlation function have been systematically investigated for a series of nuclear reactions with light projectiles with the help of the isospin-dependent quantum molecular dynamics model. The relationship between the binding energy per nucleon of the projectiles and the strength of the neutron-proton HBT at small relative momentum has been obtained. Results show that neutron-proton HBT results are sensitive to the binding energy per nucleon

  15. The experience curve, option value, and the energy paradox

    International Nuclear Information System (INIS)

    Ansar, Jasmin; Sparks, Roger

    2009-01-01

    This paper develops a model to explain the 'energy paradox,' the inclination of households and firms to require very high internal rates of return in order to make energy-saving investments. The model abstracts from many features of such investments to focus on their irreversibility, the uncertainty of their future payoff streams, and the investor's anticipation of future technological advance. In this setting, the decision to invest in energy-saving technology can be delayed, providing option value. In addition, delay allows the potential investor to cash in on future experience-curve effects: With the passage of time, firms gain practical knowledge in producing and installing the energy-saving technology, enabling them to reduce the technology's up-front cost per unit of energy saved. We incorporate these fundamentals into a stochastic model where the investment's discounted benefits follow geometric Brownian motion. To demonstrate the model's capabilities, we generate simulation results for photovoltaic systems that highlight the experience-curve effect as a fundamental reason why households and firms delay making energy-saving investments until internal rates of return exceed values of 50% and higher, consistent with observations in the economics literature. We also explore altruistic motivations for energy conservation and the model's implications for both 'additionality' and the design of energy-conservation policy

  16. Combined effects of hydrostatic pressure and electric field on the donor binding energy and polarizability in laterally coupled double InAs/GaAs quantum-well wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2010-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a nonlinear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum well wires.

  17. Ground state energy values and moments of the anharmonic oscillator

    International Nuclear Information System (INIS)

    Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.

    1981-01-01

    It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)

  18. 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/.

  19. Ion Binding Energies Determining Functional Transport of ClC Proteins

    Science.gov (United States)

    Yu, Tao; Guo, Xu; Zou, Xian-Wu; Sang, Jian-Ping

    2014-06-01

    The ClC-type proteins, a large family of chloride transport proteins ubiquitously expressed in biological organisms, have been extensively studied for decades. Biological function of ClC proteins can be reflected by analyzing the binding situation of Cl- ions. We investigate ion binding properties of ClC-ec1 protein with the atomic molecular dynamics simulation approach. The calculated electrostatic binding energy results indicate that Cl- at the central binding site Scen has more binding stability than the internal binding site Sint. Quantitative comparison between the latest experimental heat release data isothermal titration calorimetry (ITC) and our calculated results demonstrates that chloride ions prefer to bind at Scen than Sint in the wild-type ClC-ec1 structure and prefer to bind at Sext and Scen than Sint in mutant E148A/E148Q structures. Even though the chloride ions make less contribution to heat release when binding to Sint and are relatively unstable in the Cl- pathway, they are still part contributors for the Cl- functional transport. This work provides a guide rule to estimate the importance of Cl- at the binding sites and how chloride ions have influences on the function of ClC proteins.

  20. The perceived value of using BIM for energy simulation

    Science.gov (United States)

    Lewis, Anderson M.

    Building Information Modeling (BIM) is becoming an increasingly important tool in the Architectural, Engineering & Construction (AEC) industries. Some of the benefits associated with BIM include but are not limited to cost and time savings through greater trade and design coordination, and more accurate estimating take-offs. BIM is a virtual 3D, parametric design software that allows users to store information of a model within and can be used as a communication platform between project stakeholders. Likewise, energy simulation is an integral tool for predicting and optimizing a building's performance during design. Creating energy models and running energy simulations can be a time consuming activity due to the large number of parameters and assumptions that must be addressed to achieve reasonably accurate results. However, leveraging information imbedded within Building Information Models (BIMs) has the potential to increase accuracy and reduce the amount of time required to run energy simulations and can facilitate continuous energy simulations throughout the design process, thus optimizing building performance. Although some literature exists on how design stakeholders perceive the benefits associated with leveraging BIM for energy simulation, little is known about how perceptions associated with leveraging BIM for energy simulation differ between various green design stakeholder user groups. Through an e-survey instrument, this study seeks to determine how perceptions of using BIMs to inform energy simulation differ among distinct design stakeholder groups, which include BIM-only users, energy simulation-only users and BIM and energy simulation users. Additionally, this study seeks to determine what design stakeholders perceive as the main barriers and benefits of implementing BIM-based energy simulation. Results from this study suggest that little to no correlation exists between green design stakeholders' perceptions of the value associated with using

  1. The value of delay in tidal energy development

    International Nuclear Information System (INIS)

    MacDougall, Shelley L.

    2015-01-01

    Despite robust research, prototype development and demonstration of in-stream tidal energy devices, progress to the commercialization stage has been slow. Some of this can be attributed to a lack readiness or financing. However, when uncertainty is high, a developer may choose to delay a project until more is known. The option to delay has value for a company. This study applies the real option valuation model to an investment in a 10 MW array of in-stream tidal energy conversion devices at the Fundy Ocean Research Centre for Energy (FORCE) in the Bay of Fundy, Nova Scotia, Canada. The values of investing and the option to delay are calculated. A sensitivity analysis of key drivers and scenarios with various input values to the option model are constructed to observe the impact on the 'invest versus delay' decision. The analysis suggests there is value in owning the option to develop, by leasing a FORCE berth, but waiting while uncertainty is resolved. Implications for policy-setting are discussed. - Highlights: • Analyze an invest-vs-delay decision in tidal energy conversion using real options. • Assess whether conditions are conducive to an economically rational decision to delay. • Identify aspects of the decision that can be influenced by government policy.

  2. Comparative Energy Values Of Sorghum Distillers Waste, Maize ...

    African Journals Online (AJOL)

    A balance trial aimed at determining the energy values of Sorghum Distiller's Wastes (SDW), Maize cob (MC) and Shea butter Waste (SBW) for barrows was conducted using a 4 x 4 Latin square cross- over experimental design. While feed intake was influenced (P < 0.05) by the test feed ingredients, the weight gained was ...

  3. Energy values of suspended detritus in Andaman Sea

    Digital Repository Service at National Institute of Oceanography (India)

    Krishnakumari, L.; Royan, J.P.; Sumitra-Vijayaraghavan

    Energy content of suspended detritus was determined in Andaman Sea waters during April-May 1988. The caloric content of suspended detritus ranged from 987 to 7040 cal. per gram dry wt with an average value of 5530 cal. per gram dry wt. The results...

  4. Metabolisable energy values of some non-conventional feeding ...

    African Journals Online (AJOL)

    A metabolism trial was designed to evaluate dietary energy values (AME, AMEn, TME, TMEn) of eight readily available non-conventional feeding ingredients viz: cassava root meal (CRM); cassava leaf meal (CLM), mango leaf meal (MLM), shrimp waste meal (SWM), full-fat soyabean (FFSB), palm oil sludge (POS), corn cob ...

  5. Cow's milk quality and energy value during different lactation stages.

    Science.gov (United States)

    Salamończyk, Ewa

    2013-01-01

    The quality of dairy products, raw milk in particular, depends on many factors. Low bacterial and somatic cell counts are basic determinants of the appropriate raw milk quality. The objective of the work was to assess the effect of selected factors, that is, the age of cows and their daily milk performance, on cytological quality (somatic cell count) and energy value of milk produced at individual stages of lactation. Somatic cell count and energy value of cow's milk were assessed. A total of 229 792 milk samples were examined. Data for analysis were taken from milk records of 350 dairy herds. It was demonstrated that, of all the lactations studied, the fi rst lactation (from calving to the 100th day of lactation) was characterised by the highest daily milk performance (25.1 kg) and the lowest somatic cell count (356 thous./1 ml), fat, protein and dry matter contents (4.06, 2.96 and 12.41%, respectively) and milk calorific value (732 kcal/kg). The highest energy value was recorded in cow's milk produced towards the end of lactation, that is from day 300 till the end of lactation (842 kcal/kg). High milk calorific value in late lactation and high fat and protein contents were accompanied by low raw milk quality.

  6. Energy value of the hard waste in Republic of Macedonia

    International Nuclear Information System (INIS)

    Armenski, Slave

    2004-01-01

    The base sources of solid waste, which have the most significant influence on total quantity is defined. Whole territory of R. of Macedonia is devoted in seven parts depending on the larger cities and balanced quantity of wastes. In spite of this territory definition, the quantity of solid waste in spite of source of appearing for this regions and the whole territory of Macedonia, is defined. The share of organic materials in the structure of solid waste is defined, beside that can be determine their energy value. By determined quantity of solid waste and their energy value, the capacity and the number of power plant for direct combustion which can be build in R. of Macedonia is determined. The heat energy that can be obtained from solid waste combustion during the year, for determined seven regions individually is calculated. (Author)

  7. Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis.

    Science.gov (United States)

    Wang, Qiantao; Edupuganti, Ramakrishna; Tavares, Clint D J; Dalby, Kevin N; Ren, Pengyu

    2015-01-01

    A-484954 is a known eEF2K inhibitor with submicromolar IC50 potency. However, the binding mechanism and the crystal structure of the kinase remains unknown. Here, we employ a homology eEF2K model, docking and alchemical free energy simulations to probe the binding mechanism of eEF2K, and in turn, guide the optimization of potential lead compounds. The inhibitor was docked into the ATP-binding site of a homology model first. Three different binding poses, hypothesis 1, 2, and 3, were obtained and subsequently applied to molecular dynamics (MD) based alchemical free energy simulations. The calculated relative binding free energy of the analogs of A-484954 using the binding pose of hypothesis 1 show a good correlation with the experimental IC50 values, yielding an r (2) coefficient of 0.96 after removing an outlier (compound 5). Calculations using another two poses show little correlation with experimental data, (r (2) of less than 0.5 with or without removing any outliers). Based on hypothesis 1, the calculated relative free energy suggests that bigger cyclic groups, at R1 e.g., cyclobutyl and cyclopentyl promote more favorable binding than smaller groups, such as cyclopropyl and hydrogen. Moreover, this study also demonstrates the ability of the alchemical free energy approach in combination with docking and homology modeling to prioritize compound synthesis. This can be an effective means of facilitating structure-based drug design when crystal structures are not available.

  8. Role of Electrostatics in Protein-RNA Binding: The Global vs the Local Energy Landscape.

    Science.gov (United States)

    Ghaemi, Zhaleh; Guzman, Irisbel; Gnutt, David; Luthey-Schulten, Zaida; Gruebele, Martin

    2017-09-14

    U1A protein-stem loop 2 RNA association is a basic step in the assembly of the spliceosomal U1 small nuclear ribonucleoprotein. Long-range electrostatic interactions due to the positive charge of U1A are thought to provide high binding affinity for the negatively charged RNA. Short range interactions, such as hydrogen bonds and contacts between RNA bases and protein side chains, favor a specific binding site. Here, we propose that electrostatic interactions are as important as local contacts in biasing the protein-RNA energy landscape toward a specific binding site. We show by using molecular dynamics simulations that deletion of two long-range electrostatic interactions (K22Q and K50Q) leads to mutant-specific alternative RNA bound states. One of these states preserves short-range interactions with aromatic residues in the original binding site, while the other one does not. We test the computational prediction with experimental temperature-jump kinetics using a tryptophan probe in the U1A-RNA binding site. The two mutants show the distinct predicted kinetic behaviors. Thus, the stem loop 2 RNA has multiple binding sites on a rough RNA-protein binding landscape. We speculate that the rough protein-RNA binding landscape, when biased to different local minima by electrostatics, could be one way that protein-RNA interactions evolve toward new binding sites and novel function.

  9. The value chain of small-sized energy wood

    Energy Technology Data Exchange (ETDEWEB)

    Karttunen, K.; Foehr, J.; Ranta, T. (Lappeenranta Univ. of Technology, Mikkeli (Finland), LUT Energy), Email: kalle.karttunen@lut.fi, Email: jarno.fohr@lut.fi, Email: tapio.ranta@lut.fi; Ahtikoski, A. (The Finnish Forest Research Institute, Rovaniemi (Finland)), Email: anssi.ahtikoski@metla.fi; Valsta, L. (Helsinki Univ. (Finland), Dept. of Forest Economics), Email: lauri.valsta@helsinki.fi

    2009-07-01

    Finland has agreed to increase the share of renewable energy to the level of 38% by the end of 2020. Most of the increase is to be based on bioenergy. According to the National Climate and Energy Strategy, the need for forest biomass will come to more than 20 TWh, or some 10 million cubic meters per year. Energy wood from young stand thinnings are the biomass resource with the most potential at the moment. The purpose of this study was to compare cost differences between forest management incorporating energy wood thinning and forest management based on traditional roundwood thinning. In addition, alternative supply chain costs for small-sized wood were studied. The results of the study show that it is worth considering the following points if the demand and average price for forest chips remain high. 1. Forest-owners: Forest management including energy wood thinning is financially feasible. 2. Supply chain: A terminal chipping chain enables large-scale procurement of small-sized energy wood. 3. Power plants: Currently, subsidies, emission trading, and decreasing pulpwood prices together enable large-scale use of small-sized wood for energy purposes. The value chain of small-sized energy wood in large-scale power plants could be mobilised. (orig.)

  10. Clinical value of determination of TSH-binding inhibiting immunoglobulins (TBII) by a radioreceptor assay

    International Nuclear Information System (INIS)

    Heberling, H.J.; Bierwolf, B.; Lohmann, D.

    1986-01-01

    The clinical value of a commercial kit for determination of TBII was evaluated. 50 patients with untreated Graves' disease, 21 patients with Graves' disease before and during medical therapy, 18 patients after finishing medical therapy and 10 patients after surgical treatment were examined. Besides these, 41 patients with other thyroid diseases and 36 patients without any thyroid disorder were included. In 47 (94%) of 50 patients with untreated Graves' disease TBII were detectable in serum using a TSH standard curve. Binding activities exceeding 10 U/l TSH equivalents were regarded as positive. In other thyroid diseases TBII were negative with the exception of 3 of 22 patient with autonomously functioning thyroid nodules. After 12 months of antithyroid drug treatment of 19 patients the incidence of positive antibody findings was 26%. During follow-up after medical therapy (1-9 years) 7 of 18 patients had increased TBII in correlation with clinical and functional findings. The determination of TBII by TRAK assay proved to be a sensitive and specific method. The assay can be used to differentiate between hyperthyroidism of autoimmune or non-immunogenic origin. Thus the method seems to be helpful for the follow-up under medical treatment of patients with Graves' disease. (author)

  11. Transformation of cooperative free energies between ligation systems of hemoglobin: resolution of the carbon monoxide binding intermediates.

    Science.gov (United States)

    Huang, Y; Ackers, G K

    1996-01-23

    A strategy has been developed for quantitatively "translating" the distributions of cooperative free energy between different oxygenation analogs of hemoglobin (Hb). The method was used to resolve the cooperative free energies of all eight carbon monoxide binding intermediates. These parameters of the FeCOHb system were determined by thermodynamic transformation of corresponding free energies obtained previously for all species of the Co/FeCO system, i.e., where cobalt-substituted hemes comprise the unligated sites [Speros, P. C., et al. (1991) Biochemistry 30, 7254-7262]. Using hybridized combinations of normal and cobalt-substituted Hb, ligation analog systems Co/FeX (X = CO, CN) were constructed and experimentally quantified. Energetics of cobalt-induced structural perturbation were determined for all species of both the "mixed metal" Co/Fe system and also the ligated Co/FeCN system. It was found that major energetic perturbations of the Co/Fe hybrid species originate from a pure cobalt substitution effect on the alpha subunits. These perturbations are transduced to the beta subunit within the same dimeric half-tetramer, resulting in alteration of the free energies for binding at the nonsubstituted (Fe) sites. Using the linkage strategy developed in this study along with the determined energetics of these couplings, the experimental assembly free energies for the Co/FeCO species were transformed into cooperative free energies of the 10 Fe/FeCO species. The resulting values were found to distribute according to predictions of a symmetry rule mechanism proposed previously [Ackers, G. K., et al. (1992) Science 255, 54-63]. Their distribution is consistent with accurate CO binding data of normal Hb [Perrella, M., et al. (1990b) Biophys. Chem. 37, 211-223] and also with accurate O2 binding data obtained under the same conditions [Chu, A. H., et al. (1984) Biochemistry 23, 604-617].

  12. Contribution of charge symmetry breaking interactions in binding energy difference of mirror nuclei

    International Nuclear Information System (INIS)

    Asghari, M.

    2006-01-01

    Nolen-Schiffer Anomaly in mirror nuclei due to the NN interactions with isospin mixing between T=0 and T=1 mesons of the same spin and parity are investigated. With the computation of coulomb energy along with the charge symmetry breaking effects provide a reasonably accurate description of binding energy differences between 39 Ca- 39 K , 41 Sc- 41 Ca mirror nuclei

  13. Nutritional and energy values of sunflower cake for broilers

    Directory of Open Access Journals (Sweden)

    Eveline Berwanger

    2014-12-01

    Full Text Available The study aimed to determine the nutritional and energy values of sunflower cake for broilers through two experiments. The first study evaluated the energy values by the method of total excreta collection, using 100 broiler chicks 21–31 days old, divided into five treatments of 0%, 10%, 20%, 30% and 40% inclusion sunflower cake will reference a diet. The second experiment evaluated the influence of the period and the quantity supplied of sunflower cake on digestibility of amino acids by a forcedfeeding technique. Eighteen cockerels were used, divided into three treatments, which consisted of supplying 15 g of sunflower cake, 30 g of sunflower cake (15 g at intervals of 12 hours and 30 g of sunflower cake (15 g at intervals of 24 hours, and an additional six roosters were fasted for correction of metabolic and endogenous losses. The samples were sent for amino acid analysis by HPLC in the Evonik Laboratory (Germany, and chemical and energy analysis to Unioeste Laboratory. The values of apparent metabolizable energy (AME, metabolization coefficient (AMC, apparent metabolizable energy corrected for nitrogen balance (AMEn, metabolization coefficient corrected for nitrogen balance (AMCn for sunflower cake were 2211.68 kcal.kg-1, 2150.54 kcal.kg-1, 45.47% and 44.73%, respectively. The amount of food provided in the feeding method changed the assessment of true digestibility of amino acids (TDCA, and when only 15 g was used, the values of true digestibility coefficients were underestimated. The lysine, histidine and threonine amino acids were at lower TDCA, and arginine and methionine showed the highest TDCA for sunflower cake.

  14. Public values for energy futures: Framing, indeterminacy and policy making

    International Nuclear Information System (INIS)

    Butler, C.; Demski, C.; Parkhill, K.; Pidgeon, N.; Spence, A.

    2015-01-01

    In the UK there are strong policy imperatives to transition toward low carbon energy systems but how and in what ways such transitional processes might be realised remains highly uncertain. One key area of uncertainty pertains to public attitudes and acceptability. Though there is wide-ranging research relevant to public acceptability, very little work has unpacked the multiple questions concerning how policy-makers can grapple with and mitigate related uncertainties in efforts to enact energy systems change. In this paper, public acceptability is identified as an indeterminate form of uncertainty that presents particular challenges for policy making. We build on our existing research into public values for energy system change to explore how the outcomes of the project can be applied in thinking through the uncertainties associated with public acceptability. Notably, we illustrate how the public values identified through our research bring into view alternative and quite different problem and solution framings to those currently evident within UK policy. We argue that engagement with a wide range of different framings can offer a basis for better understanding and anticipating public responses to energy system change, ultimately aiding in managing the complex set of uncertainties associated with public acceptability. - Highlights: • We argue that public acceptability represents an indeterminate form of uncertainty. • This means alternative approaches to decision-making are required. • We introduce a public value set for energy system change. • We use this as a basis for interrogating current UK policy approaches to transitions. • Incorporating public values in policy can help tackle uncertainty about acceptability.

  15. The Value of Seasonal Climate Forecasts in Managing Energy Resources.

    Science.gov (United States)

    Brown Weiss, Edith

    1982-04-01

    Research and interviews with officials of the United States energy industry and a systems analysis of decision making in a natural gas utility lead to the conclusion that seasonal climate forecasts would only have limited value in fine tuning the management of energy supply, even if the forecasts were more reliable and detailed than at present.On the other hand, reliable forecasts could be useful to state and local governments both as a signal to adopt long-term measures to increase the efficiency of energy use and to initiate short-term measures to reduce energy demand in anticipation of a weather-induced energy crisis.To be useful for these purposes, state governments would need better data on energy demand patterns and available energy supplies, staff competent to interpret climate forecasts, and greater incentive to conserve. The use of seasonal climate forecasts is not likely to be constrained by fear of legal action by those claiming to be injured by a possible incorrect forecast.

  16. Generalized Energy-Dependent Q Values for Fission

    Energy Technology Data Exchange (ETDEWEB)

    Vogt, R

    2010-03-31

    We extend Madland's parameterization of the energy release in fission to obtain the dependence of the fission Q value for major and minor actinides on the incident neutron energies in the range 0 {le} E{sub n} {le} 20 MeV. Our parameterization is based on the actinide evaluations recommended for the ENDF/B-VII.1 release. This paper describes the calculation of energydependent fission Q values based on the calculation of the prompt energy release in fission by Madland. This calculation was adopted for use in the LLNL ENDL database and then generalized to obtain the prompt fission energy release for all actinides. Here the calculation is further generalized to the total energy release in fission. There are several stages in a fission event, depending on the time scale. Neutrons and gammas may be emitted at any time during the fission event.While our discussion here is focussed on compound nucleus creation by an incident neutron, similar parameterizations could be obtained for incident gammas or spontaneous fission.

  17. Hypernuclear interactions and the binding energies of and hypernuclei

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R.; Usmani, Q.N.

    1988-01-01

    By use of variational calculations a reasonable hadronic description is obtained of the s-shell hypernuclei, of /sub /ZBe, and of the well depth, with N forces which are consistent with p scattering and which are quite strongly spin-dependent, with reasonable TPE NN forces with strongly repulsive dispersive-type NN forces. For the latter we also consider a spin-dependent version which is somewhat favored by our analysis. /sub /ZBe is treated as a 2ed + system and is significantly overbound, approx. =1 MeV, if only ed ed and ed potentials are used. An ed ed potential obtained from the NN forces nicely accounts for this overbinding. The hypernuclei /sub /WHe and /sub / Be are treated as ed + 2 and 2ed + 2 systems. Use of the /sub / Be event gives approx. =1.5 MeV too little binding for /sub /WHe. The S0 potential obtained from /sub / Be is quite strongly attractive, comparable to the N and also to the NN potential without OPE. 18 refs.

  18. Simultaneous effects of hydrostatic pressure and electric field on impurity binding energy and polarizability in coupled InAs/GaAs quantum wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2011-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. Calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a non-linear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum-well wires. -- Research highlights: → Binding energy for donor impurity in coupled wires strongly depends on the confinement potential. → Polarizability for donor impurity in coupled wires strongly depends on the confinement potential. → Binding energy strongly depends on the direction of the applied electric field. → Polarizability strongly depends on the direction of the applied electric field. → The coupling between the two parallel wires increases with the hydrostatic pressure.

  19. BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

    Science.gov (United States)

    Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

    2018-03-26

    Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

  20. Binding energies of hypernuclei and Λ-nuclear interactions

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Usmani, Q.N.

    1984-01-01

    Variational calculations indicate that a reasonable description of Λp scattering and of Λ separation energies can be obtained in terms of ΛN plus dispersive and TPE ΛNN forces. Results for the ΛΛ interaction and for 6 /sub Λ/He obtained from an analysis of 10 /sub ΛΛ/Be are discussed. Coulomb and ΛN charge symmetry breaking effects in the A = 4 hypernuclei are discussed

  1. Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

    Directory of Open Access Journals (Sweden)

    C. Ruben Vosmeer

    2014-01-01

    Full Text Available Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.

  2. How high are option values in energy-efficiency investments?

    International Nuclear Information System (INIS)

    Sanstad, A.H.; Blumstein, C.; Stoft, S.E.; California Univ., Berkeley, CA,

    1995-01-01

    High implicit discount rates in consumers' energy-efficiency investments have long been a source of controversy. In several recent papers, Hassett and Metcalf argue that the uncertainty and irreversibility attendant to such investments, and the resulting option value, account for this anomalously high implicit discounting. Using their model and data, we show that, to the contrary, their analysis falls well short of providing an explanation of this pattern. (author)

  3. Infrared Dielectric Screening Determines the Low Exciton Binding Energy of Metal-Halide Perovskites.

    Science.gov (United States)

    Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo

    2018-02-01

    The performance of lead-halide perovskites in optoelectronic devices is due to a unique combination of factors, including highly efficient generation, transport, and collection of photogenerated charge carriers. The mechanism behind efficient charge generation in lead-halide perovskites is still largely unknown. Here, we investigate the factors that influence the exciton binding energy (E b ) in a series of metal-halide perovskites using accurate first-principles calculations based on solution of the Bethe-Salpeter equation, coupled to ab initio molecular dynamics simulations. We find that E b is strongly modulated by screening from low-energy phonons, which account for a factor ∼2 E b reduction, while dynamic disorder and rotational motion of the organic cations play a minor role. We calculate E b = 15 meV for MAPbI 3 , in excellent agreement with recent experimental estimates. We then explore how different material combinations (e.g., replacing Pb → Pb:Sn→ Sn; and MA → FA → Cs) may lead to different E b values and highlight the mechanisms underlying E b tuning.

  4. Distribution of binding energies of a water molecule in the water liquid-vapor interface

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV

    2008-01-01

    Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.

  5. Binding energies of hypernuclei and Λ-nuclear interactions

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Usmani, Q.N.

    1985-01-01

    Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of 9 Be hypernuclei with a 2α + Λ model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental Λ separation energies and also of the Λp scattering can be obtained with reasonable TPE ΛN and ΛNN forces and strongly repulsive dispersive ΛNN forces which are preferred to be spin dependent. We discuss variational calculations for 6 He and 10 Be hypernuclei with α + 2Λ and 2α + 2Λ models, and the results obtained for the ΛΛ interaction and for 6 He hypernuclei from analysis of 10 Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs

  6. Binding energies of hypernuclei and. lambda. -nuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R.; Usmani, Q.N.

    1985-01-01

    Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of /sup 9/Be hypernuclei with a 2..cap alpha.. + ..lambda.. model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental ..lambda.. separation energies and also of the ..lambda..p scattering can be obtained with reasonable TPE ..lambda..N and ..lambda..NN forces and strongly repulsive dispersive ..lambda..NN forces which are preferred to be spin dependent. We discuss variational calculations for /sup 6/He and /sup 10/Be hypernuclei with ..cap alpha.. + 2..lambda.. and 2..cap alpha.. + 2..lambda.. models, and the results obtained for the ..lambda lambda.. interaction and for /sup 6/He hypernuclei from analysis of /sup 10/Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs.

  7. Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)

    Science.gov (United States)

    Rahmani, K.; Chrafih, Y.; M’Zred, S.; Janati, S.; Zorkani, I.; Jorio, A.; Mmadi, A.

    2018-03-01

    The polarizability and the binding energy is estimated for a shallow donor confined to move in inhomogeneous quantum dots (CdS/HgS/CdS). In this work, the Hass variational method within the effective mass approximation in used in the case of an infinitely deep well. The polarizability and the binding energy depend on the inner and the outer radius of the QDQW, also it depends strongly on the donor position. It’s found that the stark effect is more important when the impurity is located at the center of the (QDQW) and becomes less important when the donor moves toward the extremities of the spherical layer. When the electric field increases, the binding energy and the polarizability decreases. Its effects is more pronounced when the impurity is placed on the center of the spherical layer and decrease when the donor move toward extremities of this spherical layer. We have demonstrated the existence of a critical value {≤ft( {{{{R_1}} \\over {{R_2}}}} \\right)cri} which can be used to distinguish the tree dimension confinement from the spherical surface confinement and it’s may be important for the nanofabrication techniques.

  8. Binding energy of impurity states in an inverse parabolic quantum well under magnetic field

    International Nuclear Information System (INIS)

    Kasapoglu, E.; Sari, H.; Soekmen, I.

    2007-01-01

    We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x max =0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions

  9. Pressure-dependent shallow donor binding energy in InGaN/GaN square QWWs

    International Nuclear Information System (INIS)

    Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Using a variational approach, we perform a theoretical study of hydrostatic pressure effect on the ground-state of axial hydrogenic shallow-donor impurity binding energy in InGaN/GaN square quantum well wire (SQWWs) as a function of the side length within the effective-mass scheme and finite potential barrier. The pressure dependence of wire length, effective mass, dielectric constant and potential barrier are taken into account. Numerical results show that: (i) the binding energy is strongly affected by the wire length and the external applied pressure and (ii) its maximum moves to the narrow wire in particular for height pressure.

  10. Simple method for determining binding energies of fullerene and complex atomic negative ions

    Science.gov (United States)

    Felfli, Zineb; Msezane, Alfred

    2017-04-01

    A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

  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. Stocks and energy shocks : the impact of energy accidents on stock market value

    NARCIS (Netherlands)

    Scholtens, B.; Boersen, A.

    We investigate how financial market participants value energy accidents. We employ an event study to look into the response of stock markets to 209 accidents. These accidents were derived from Sovacool's (2008) database on major energy accidents from 1907 to 2007. It appears that the stock market in

  13. Required storage capacity to increase the value of renewable energy

    International Nuclear Information System (INIS)

    Nacht, T.

    2014-01-01

    The effort to achieve a more eco - friendly production of energy leads to larger shares of renewables in the electricity sector, resulting in more supply - dependency and volatility. This results in a time shift between production and consumption. In order to gain an upper hand, possibilities for transferring renewable energies from the time of production to the time when the demand occurs are researched. Energy storage systems will play a big role in this process, with pumped storage plants being the most developed and most common technology nowadays. As a first part of this thesis, the renewables in Germany are studied through the use of models on the basis of hourly measured values of the primary energy carriers for the corresponding technology. For these data series many years’ worth of measurements were considered, resulting in data for the hourly production values of the renewable energy sources. The results show a strong dependency between production and the seasons of the year. Furthermore a very small secured contribution of renewable production during times of peak load is registered, leading to the conclusion that energy storages are indeed necessary. Different strategies for the dispatch of the storage technologies pumped hydro storage, compressed air storage and hydrogen storage are developed for the region of Germany, which will be dispatched outside the energy - only market. The different strategies for the storage dispatch have the reduction of the resulting load in common, by preferably transferring renewable energy from times when it is not needed to those times with high loads. This resulting load needs to be covered by thermal power plants. The required capacities of the different storage technologies are evaluated and compared. By using pumped storage plants the increase in the value of renewables, as measured by the secure contribution during peak load hours, is determined. An analysis of different compositions of renewable production allows

  14. Trends in energy 2005. Utility value chain optimisation

    International Nuclear Information System (INIS)

    Fens, T.; IJsbrandy, C.; Van Druten, A.; De Rooij, S.; Van de Rhee, R.; Rookmaaker, J.; Spaans, P.; Pulles, L.

    2005-01-01

    Trends in Energy 2005 has been written around a number of events that were observed in research that was carried out in 2004: the full market opening mid 2004, the likely unbundling of distribution networks in some form, security of supply issues, fuel mix in the generation portfolio and the associated investment strategies, the rise of intelligent metering, certificates of origin for electricity, the most likely movement towards the suppliers model ('leveranciersmodel') and finally emissions management emerging from Kyoto that is coming into force. These events have been interpreted from the perspective of the units in the energy value chain: production, trade, transmission, distribution, metering and sales, the latter is the mostly the direct contact for the end customer

  15. Hydrostatic-pressure effects on the donor binding energy in GaAs-(Ga, Al)As quantum dots

    International Nuclear Information System (INIS)

    Perez-Merchancano, S T; Paredes-Gutierrez, H; Silva-Valencia, J

    2007-01-01

    The binding energy of shallow hydrogenic impurities in a spherical quantum dot under isotropic hydrostatic pressure is calculated using a variational approach within the effective mass approximation. The binding energy is computed as a function of hydrostatic pressure, dot size and impurity position. The results show that the impurity binding energy increases with the pressure for any position of the impurity. Also, we have found that the binding energy depends on the location of the impurity and the pressure effects are less pronounced for impurities on the edge

  16. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  17. Metastable decay and binding energies of van der Waals cluster ions

    International Nuclear Information System (INIS)

    Ernstberger, B.; Krause, H.; Neusser, H.J.

    1991-01-01

    In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

  18. Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

    International Nuclear Information System (INIS)

    Mercero, Jose M.; Mujika, Jon I.; Matxain, Jon M.; Lopez, Xabier; Ugalde, Jesus M.

    2003-01-01

    A sequential ligand addition to the aluminum (III) cation has been studied using the B3LYP functional and a combined all-electron/pseudopotentials basis set. The aluminum complexes are compared with analogous magnesium (II) complexes. Different thermodynamical data, such as incremental binding energies, enthalpies, entropies and free energies, are presented for these addition reactions. While the magnesium (II) cation can only accommodate three negatively charged ligands, aluminum (III) accommodates four even after including bulk solvent effects. The main differences between both cations complexing with the neutral ligands, is that aluminum (III) is not able to form complexes with methanol until the number of methanol ligands is equal to 3. Magnesium (II) prefers to bind methanol and formamide when the number of ligands is small, while aluminum prefers formamide. For the largest complexes both cations prefer to bind water

  19. Core electron binding energy shifts of AlBr3 and Al2Br6 vapor

    International Nuclear Information System (INIS)

    Mueller, Astrid M.; Plenge, Juergen; Leone, Stephen R.; Canton, Sophie E.; Rude, Bruce S.; Bozek, John D.

    2006-01-01

    The Al 2p and Br 3d inner-shell photoelectron spectra of aluminum tribromide monomer and dimer vapor were measured at 90 and 95 eV photon energy, respectively, to determine the core electron binding energies of the atoms in the two molecular species. While AlBr 3 has three identical Br atoms, Al 2 Br 6 exhibits four terminal and two bridging Br atoms. The species are identified by their distinct valence photoelectron spectra. Comparison of the observed Al 2p 1/2 and Al 2p 3/2 electron binding energies of AlBr 3 with those of Al 2 Br 6 shows that there is a chemical shift of (0.15 ± 0.03) eV to lower energy in the dimer. In Al 2 Br 6 , an assignment is proposed in which the Br 3d 3/2 and Br 3d 5/2 binding energies of terminal Br atoms are (1.18 ± 0.03) eV lower than those of bridging Br atoms. This assignment assumes that both types of Br atoms have similar cross-sections for ionization. With this result, the Br 3d 3/2 and Br 3d 5/2 binding energies of Br atoms in AlBr 3 are (0.81 ± 0.03) eV lower than those of bridging Br atoms of the dimer but (0.37 ± 0.03) eV higher than those of terminal Br atoms of the dimer. The obtained chemical shifts are considered in terms of the binding relations and electron density distributions in both molecules. Chemical shifts that are larger than a few hundred millielectron volts, as observed in the Al 2 Br 6 /AlBr 3 system, offer potential to study the dissociation dynamics of the dimer in a femtosecond visible or ultraviolet-pump/XUV-probe experiment

  20. Comparison of experimental and theoretical binding and transition energies in the actinide region

    International Nuclear Information System (INIS)

    Krause, M.O.; Nestor, C.W. Jr.

    1977-01-01

    The status of experimental and theoretical binding and transition energy determinations is reviewed extending the comparison between experiment and theory to encompass representative series of data for all actinides. This comprehensive comparison reveals areas where improvements may be indicated, showing whether theoretical treatments including all known contributions to the lowest order would be adequate in all instances. 45 references

  1. Analysis of binding energy activity of TIBO and HIV-RT based on ...

    African Journals Online (AJOL)

    Tetrahydro-imidazo[4,5,l-jk][1,4]-benzodiazepin-2 (1 H)one (TIBO) is a noncompetitive non nucleotide antiretroviral drug with a specific allosteric binding site of HIV-1 RT. The conformational analysis shows that the effect of the drug depends on the potential energy which varied due to the beta rotatable dihedral angles (N6 ...

  2. A test of Wigner's spin-isospin symmetry from double binding energy differences

    International Nuclear Information System (INIS)

    Van Isacker, P.; Warner, D.D.; Brenner, D.S.

    1995-01-01

    It is shown that the anomalously large double binding energy differences for even-even N = Z nuclei are a consequence of Wigner's SU(4) symmetry. These, and similar quantities for odd-mass and odd-odd nuclei, provide a simple and distinct signature of this symmetry in N ≅ Z nuclei. (authors). 16 refs., 2 figs., 1 tab

  3. Exciton binding energy in wurtzite InGaN/GaN quantum wells

    International Nuclear Information System (INIS)

    Park, Seoung-Hwan; Kim, Jong-Jae; Kim, Hwa-Min

    2004-01-01

    The internal field and carrier density effects on the exciton binding energies in wurtzite (WZ) InGaN/GaN quantum-well (QW) structures are investigated using the multiband effective-mass theory, and are compared with those obtained from the at-band model and with those of GaN/AlGaN QW structures. The exciton binding energy is significantly reduced with increasing sheet carrier density, suggesting that excitons are nearly bleached at densities around 10 12 cm -2 for both InGaN/GaN and GaN/AlGaN QW structures. With the inclusion of the internal field, the exciton binding energy is substantialy reduced compared to that of the at-band model in the investigated region of the wells. This can be explained by a decrease in the momentum matrix element and an increase in the inverse screening length due to the internal field. The exciton binding energy of the InGaN/GaN structure is smaller than that of the GaN/AlGaN structure because InGaN/GaN structures have a smaller momentum matrix element and a larger inverse screening length than GaN/AlGaN structures.

  4. New values for some 4He I 1snl energy levels, ionization energies, and Lamb shifts

    International Nuclear Information System (INIS)

    Martin, W.C.

    1984-01-01

    Recent experimental determinations of energy separations within the 1snl term system (n = 2--6) have been used to reevaluate 35 levels. Most of the levels have estimated errors less than 0.001 cm -1 relative to the 2 3 P levels. Addition of accurate theoretical term values (ionization energies) available for several 1snl levels to the corresponding experimental level values gives generally consistent values for the principal ionization energy (E/sub I/). The theoretical energies are further confirmed by the agreement of the weighted average of seven of these E/sub I/ values with a value obtained by fitting Ritz formulas to three accurately determined 1snl series; the suggested new E/sub I/ is 198 310.7745(40) cm -1 on an energy scale fixed by the value 171 135.0000 cm -1 for 2 1 P. Lamb shifts are derived for the 2, 3, 4 3 S 1 , 2 1 S 0 , 2 3 P 1 , and 2 1 P 1 levels as differences between experimental term values obtained with the new E/sub I/ and corresponding calculated term values not including Lamb shifts. The experimental and calculated values for the 1s 2 1 S 0 ground level relative to the present 1snl excited-level system are 0.00 +- 0.15 and 0.073 +- 0.009 cm -1 , respectively, so that a approx.20-fold increase in the experimental accuracy would be required to test the calculated ground-level Lamb shift

  5. Towards accurate free energy calculations in ligand protein-binding studies.

    Science.gov (United States)

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  6. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

    Science.gov (United States)

    Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

    2013-08-15

    Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

  7. Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

    Science.gov (United States)

    Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

    2016-01-01

    Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749

  8. Cooper-pair size and binding energy for unconventional superconducting systems

    Science.gov (United States)

    Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez

    2018-06-01

    The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.

  9. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

    Science.gov (United States)

    Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

    2016-06-30

    In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  10. Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

    Science.gov (United States)

    Olsson, Martin A.; Söderhjelm, Pär

    2016-01-01

    In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158–224 atoms). We use single‐step exponential averaging (ssEA) and the non‐Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi‐empirical PM6‐DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free‐energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27117350

  11. Amplifying Real Estate Value through Energy & Water Management: From ESCO to "Energy Services Partner"

    OpenAIRE

    Mills, Evan

    2004-01-01

    The energy service company (ESCO) business model could become significantly more effective by integrating the energy-efficiency purveyor and their capital into the underlying building ownership and operation partnership, rather than the current model in which the ESCO remains an outsider with higher transaction costs and limited interest and participation in the value created by the cost savings. Resource conservation advocates rarely use the language of real estate to articulate the cos...

  12. Binding Energy and Lifetime of Excitons in InxGa1-xAs/GaAs Quantum Wells

    DEFF Research Database (Denmark)

    Orani, D.; Polimeni, A.; Patane, A.

    1997-01-01

    We report a systematic study of exciton binding energies and lifetimes in InGaAs/GaAs quantum wells. The experimental binding energies have been deduced from photoluminescence excitation measurements taking into account the contribution of the 2s state of the exciton and the line broadening...

  13. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase.

    Science.gov (United States)

    Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  14. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

    Science.gov (United States)

    Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  15. Computational identification of binding energy hot spots in protein-RNA complexes using an ensemble approach.

    Science.gov (United States)

    Pan, Yuliang; Wang, Zixiang; Zhan, Weihua; Deng, Lei

    2018-05-01

    Identifying RNA-binding residues, especially energetically favored hot spots, can provide valuable clues for understanding the mechanisms and functional importance of protein-RNA interactions. Yet, limited availability of experimentally recognized energy hot spots in protein-RNA crystal structures leads to the difficulties in developing empirical identification approaches. Computational prediction of RNA-binding hot spot residues is still in its infant stage. Here, we describe a computational method, PrabHot (Prediction of protein-RNA binding hot spots), that can effectively detect hot spot residues on protein-RNA binding interfaces using an ensemble of conceptually different machine learning classifiers. Residue interaction network features and new solvent exposure characteristics are combined together and selected for classification with the Boruta algorithm. In particular, two new reference datasets (benchmark and independent) have been generated containing 107 hot spots from 47 known protein-RNA complex structures. In 10-fold cross-validation on the training dataset, PrabHot achieves promising performances with an AUC score of 0.86 and a sensitivity of 0.78, which are significantly better than that of the pioneer RNA-binding hot spot prediction method HotSPRing. We also demonstrate the capability of our proposed method on the independent test dataset and gain a competitive advantage as a result. The PrabHot webserver is freely available at http://denglab.org/PrabHot/. leideng@csu.edu.cn. Supplementary data are available at Bioinformatics online.

  16. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA

    Directory of Open Access Journals (Sweden)

    Hong Zhang

    2018-01-01

    Full Text Available DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc., which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA. The structural characterization of DNA complexes remains, however, cumbersome at the experimental level. In this contribution, we employed all-atom molecular dynamics simulations to determine the standard binding free energy of DNA with netropsin, a well-characterized antiviral and antimicrobial drug, which associates to the minor groove of double-stranded DNA. To overcome the sampling limitations of classical molecular dynamics simulations, which cannot capture the large change in configurational entropy that accompanies binding, we resort to a series of potentials of mean force calculations involving a set of geometrical restraints acting on collective variables.

  17. Calculation of positron binding energies using the generalized any particle propagator theory

    International Nuclear Information System (INIS)

    Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés

    2014-01-01

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach

  18. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  19. Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets

    Directory of Open Access Journals (Sweden)

    Qiang Wang

    2018-02-01

    Full Text Available We report the preparation of monolayer (n = 1, few-layer (n = 2–5 and 3D (n = ∞ organic lead bromide perovskite nanoplatelets (NPLs by tuning the molar ratio of methylammonium bromide (MABr and hexadecammonium bromide (HABr. The absorption spectrum of the monolayer (HA2PbBr4 perovskite NPLs shows about 138 nm blue shift from that of 3D MAPbBr3 perovskites, which is attributed to strong quantum confinement effect. We further investigate the two-photon photoluminescence (PL of the NPLs and measure the exciton binding energy of monolayer perovskite NPLs using linear absorption and two-photon PL excitation spectroscopy. The exciton binding energy of monolayer perovskite NPLs is about 218 meV, which is far larger than tens of meV in 3D lead halide perovskites.

  20. Binding energies of double-Λ hypernuclei and ΛΛ G-matrix

    International Nuclear Information System (INIS)

    Himeno, Hiroyuki; Sakuda, Toshimi; Nagata, Sinobu; Yamamoto, Yasuo.

    1993-01-01

    Binding energies of double-Λ hypernuclei ΛΛ 10 Be, ΛΛ 13 B and ΛΛ 6 He are calculated on the basis of G-matrix theory in finite nuclei. The core + Λ + Λ three-body model is adopted and the G-matrix for ΛΛ interaction is treated consistently with the model space. As the bare interaction the Nijmegen model D and model F are used. It is discussed that the consistency of the interaction with the model space is very important to calculate reliably the binding energies. It is shown that if the new event of double-Λ hypernuclei is interpreted as ΛΛ 13 B, model D reproduces the experimental data very well, whereas model F does not. (author)

  1. Effects of mutants in bHLH region on structure stability and protein-DNA binding energy in DECs.

    Science.gov (United States)

    Kong, Yi; Wang, Zhen; Jia, Yanfei; Li, Ping; Hao, Shuhua; Wang, Yunshan

    2017-07-01

    The human DEC subfamily contains two highly conserved members belonging to basic helix-loop-helix (bHLH) transcription factors. This conserved family is spread widely among various species with the function of regulating various crucial molecular signaling pathways. Due to the significance of DECs for important biological processes, their relationship with diseases and the lack of experimentally proven structures, we have implemented a comparative modeling for the bHLH region of DECs as homodimers with themselves and heterodimers with HES-1. Three mutants with predicted roles in reducing intramolecular binding (H57A, R65A, and LL7879AA in DEC1 and LL7071AA in DEC2) were investigated on DEC monomers. Molecular dynamics (MD) simulations were also employed to evaluate the behavior of the mutant molecules in aqueous solution. The monomer was divided into subregions for accurate investigation. The fluctuation in the basic region of mutants was higher than that of wild-type molecules. The binding energy value between protein and DNA obviously increased in the homodimer harboring R65A mutants, which led to more unstable status between protein and DNA. Thus, the mutant R65A interfered DNA-binding affinity. A study on the spatial structures of wild-type and mutant DECs may facilitate functional prediction for mutation effects and dynamic behavior under various conditions and may ultimately help in targeted drug design.

  2. Binding energies of sd-shell nuclei with a realistic effective Hamiltonian

    International Nuclear Information System (INIS)

    Dalton, B.J.; Vary, J.P.; Baldridge, W.J.

    1977-01-01

    The nuclear shell model with a second-order effective Hamiltonian derived within Brueckner theory from the free nucleon-nucleon interaction is shown to yield accurate binding energies of nuclei with 16 < A < 40. This agreement is obtained by choosing the spectrum of low-lying unoccupied orbitals in a justified manner and, when necessary, by employing a statistical method to approximate the lowest eigenvalue of very large shell-model diagonalizations

  3. Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores

    Science.gov (United States)

    Benson, Mark L.; Faver, John C.; Ucisik, Melek N.; Dashti, Danial S.; Zheng, Zheng; Merz, Kenneth M.

    2012-05-01

    Two families of binding affinity estimation methodologies are described which were utilized in the SAMPL3 trypsin/fragment binding affinity challenge. The first is a free energy decomposition scheme based on a thermodynamic cycle, which included separate contributions from enthalpy and entropy of binding as well as a solvent contribution. Enthalpic contributions were estimated with PM6-DH2 semiempirical quantum mechanical interaction energies, which were modified with a statistical error correction procedure. Entropic contributions were estimated with the rigid-rotor harmonic approximation, and solvent contributions to the free energy were estimated with several different methods. The second general methodology is the empirical score LISA, which contains several physics-based terms trained with the large PDBBind database of protein/ligand complexes. Here we also introduce LISA+, an updated version of LISA which, prior to scoring, classifies systems into one of four classes based on a ligand's hydrophobicity and molecular weight. Each version of the two methodologies (a total of 11 methods) was trained against a compiled set of known trypsin binders available in the Protein Data Bank to yield scaling parameters for linear regression models. Both raw and scaled scores were submitted to SAMPL3. Variants of LISA showed relatively low absolute errors but also low correlation with experiment, while the free energy decomposition methods had modest success when scaling factors were included. Nonetheless, re-scaled LISA yielded the best predictions in the challenge in terms of RMS error, and six of these models placed in the top ten best predictions by RMS error. This work highlights some of the difficulties of predicting binding affinities of small molecular fragments to protein receptors as well as the benefit of using training data.

  4. Effect of the dielectric constant of mesoscopic particle on the exciton binding energy

    International Nuclear Information System (INIS)

    Lai Zuyou; Gu Shiwei

    1991-09-01

    For materials with big exciton reduced mass and big dielectric constant, such as TiO 2 , the variation of dielectric constant with the radius of an ultrafine particle (UFP) is important for determining the exciton binding energy. For the first time a phenomenological formula of the dielectric constant of a UFP with its radius in mesoscopic range is put forward in order to explain the optical properties of TiO 2 UFP. (author). 22 refs, 3 figs, 1 tab

  5. The effect of higher order different meson exchange nucleon-nucleon interactions on the three-nucleon binding energy coupling problem

    International Nuclear Information System (INIS)

    Osman, A.; Ramadan, S.

    1989-01-01

    Faddeev equations of bound three-nucleon system are presented as a set of integral equations. To solve them, a sutable form of the nucleon-nucleon interactions is used: with the exchange of a scalar meson, a pseudoscalar meson and a massless vector meson. Higher orders of these different meson exchanges in the nucleon-nucleon interactions have been taken into account. With these nuclear forces and nucleon-nucleon interactions, the three-nucleon binding energy is calculated by solving the Faddeev integral equations. The obtained value of the three-nucleon binding energy is 8.441 MeV. The inclusion of the higher order terms of the different meson exchange in the nuclear nucleon-nucleon interaction is found to affect the three-nucleon binding by about 3.92%. 3 figs., 16 refs

  6. Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

    Directory of Open Access Journals (Sweden)

    Bodee Nutho

    2014-11-01

    Full Text Available In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusion into the β-CD cavity, whilst less binding or even unbinding preference was observed in the complexes where the larger chromone ring is located in the cavity. All MM- and QM-PBSA/GBSA free energy predictions supported the more stable fisetin/β-CD complex of the bound phenyl ring. Van der Waals interaction is the key force in forming the complexes. In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system.

  7. Precision measurements of high-energy conversion electron lines and determination of neutron binding energies

    International Nuclear Information System (INIS)

    Braumandl, F.

    1979-01-01

    The paper first discusses the energy accuracy of the BILL conversion electron spectrometer at the Grenoble high flux reactor. With an improved temperature stabilisation of the magnets, an energy accuracy of ΔE/E -5 can be reached. After this, highly exact measurements of high-energy conversion electron lines of the 200 Hg, 114 Cd, 165 Dy, 168 Er, 239 U nuclei and the 13 C, 28 Al 3 H and 92 Zr photoelectron lines were carried out. Energy calibration of the spectrometer was carried out in the 1.5 MeV to 6.5 MeV range with intensive high-energy transitions of the 200 Hg nucleus. Systematic calibration errors could be investigated by means of combinations between the calibration lines. A calibration for absolute energies was obtained by comparing low-energy gamma transitions of 200 Hg with the 411.8 keV gold standard. (orig.) [de

  8. Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.

    Science.gov (United States)

    Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G

    2016-01-01

    While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.

  9. Momentum distributions and binding energies for the valence orbitals of methanol

    International Nuclear Information System (INIS)

    Minchinton, A.; Brion, C.E.; Weigold, E.

    1981-06-01

    Methanol has been studied by binary (e,2e) coincidence spectroscopy at 1200 eV using symmetric non-coplanar geometry. The binding energy spectrum has been determined in the energy range up to 46eV at azimuthal angles of 0 deg. and 7 deg. Momentum distributions measured for the valence orbitals are compared with calculations using the wave functions (essentially double-zeta quality) reported by Snyder and Basch. Agreement is generally quite good except for the outermost orbitals and the 5a' orbital which all show somewhat larger low momentum components than predicted by the calculations. This is indicative of a more spatially extended orbital than is predicted

  10. Locating Temporal Functional Dynamics of Visual Short-Term Memory Binding using Graph Modular Dirichlet Energy

    Science.gov (United States)

    Smith, Keith; Ricaud, Benjamin; Shahid, Nauman; Rhodes, Stephen; Starr, John M.; Ibáñez, Augustin; Parra, Mario A.; Escudero, Javier; Vandergheynst, Pierre

    2017-02-01

    Visual short-term memory binding tasks are a promising early marker for Alzheimer’s disease (AD). To uncover functional deficits of AD in these tasks it is meaningful to first study unimpaired brain function. Electroencephalogram recordings were obtained from encoding and maintenance periods of tasks performed by healthy young volunteers. We probe the task’s transient physiological underpinnings by contrasting shape only (Shape) and shape-colour binding (Bind) conditions, displayed in the left and right sides of the screen, separately. Particularly, we introduce and implement a novel technique named Modular Dirichlet Energy (MDE) which allows robust and flexible analysis of the functional network with unprecedented temporal precision. We find that connectivity in the Bind condition is less integrated with the global network than in the Shape condition in occipital and frontal modules during the encoding period of the right screen condition. Using MDE we are able to discern driving effects in the occipital module between 100-140 ms, coinciding with the P100 visually evoked potential, followed by a driving effect in the frontal module between 140-180 ms, suggesting that the differences found constitute an information processing difference between these modules. This provides temporally precise information over a heterogeneous population in promising tasks for the detection of AD.

  11. The cmc-value of a bolalipid with two phosphocholine headgroups and a C24 alkyl chain: Unusual binding properties of fluorescence probes to bolalipid aggregates.

    Science.gov (United States)

    Kordts, Martin; Kerth, Andreas; Drescher, Simon; Ott, Maria; Blume, Alfred

    2017-09-01

    Bolalipids with a long alkyl chain and two phosphocholine polar groups self-assemble in water into two different types of aggregate structures, namely helical nanofibers at low temperature and two types of micellar aggregates at higher temperature. We tried to determine the critical aggregation concentration (cac) or critical micellar concentration (cmc) of the bolalipid tetracosane-1,24-bis(phosphocholine) (PC-C24-PC) by using different fluorescent probes. The use of pyrene or pyrene derivatives as fluorophores failed, whereas the probes 1,8-ANS and particularly bis-ANS gave consistent results. The structure of the bolalipid aggregates obviously hinders partitioning or binding of pyrene derivatives into the micellar interior, whereas 1,8-ANS and bis-ANS can bind to the surface of the aggregate structures. The observed large increase in fluorescence intensity of bis-ANS indicates that binding to the hydrophobic surface of the aggregates leads to a reduction of the dye mobility. However, binding of bis-ANS is relatively weak, so that the determination of a cac/cmc-value is difficult. Simulations of the intensity curves for PC-C24-PC lead to estimates of the cac/cmc-value of 0.3-1.0×10 -6 M, depending on the structure of the aggregates. Single molecule fluorescence correlation spectroscopy was used to determine the mobility of bis-ANS as a function of concentration of PC-C24-PC. The dye diffusion time and the molecular brightness are lower at low bolalipid concentration, when only free dye is present, and increase at higher concentration when bis-ANS is bound to the aggregates. The experimental cac/cmc-values are higher than those estimated, using an incremental method for the change in Gibbs free energy for micellization with n-alkyl-phosphocholines with only one polar group as a comparison. Apparently, for PC-C24-PC in micellar or fibrous aggregates, more CH 2 groups are exposed to water than in a conventional micelle of an n-alkyl-phosphocholine. Copyright

  12. THEORETICAL-ANALYSIS OF THE O(1S) BINDING-ENERGY SHIFTS IN ALKALINE-EARTH OXIDES - CHEMICAL OR ELECTROSTATIC CONTRIBUTIONS

    NARCIS (Netherlands)

    PACCHIONI, G; BAGUS, PS

    1994-01-01

    We report results from ab initio cluster-model calculations on the O(1s) binding energy (BE) in the alkaline-earth oxides, MgO, CaO, SrO, and BaO; all these oxides have a cubic lattice structure. We have obtained values for both the initial- and final-state BE's. A simple point-charge model, where

  13. Constraining the gravitational binding energy of PSR J0737-3039B using terrestrial nuclear data

    International Nuclear Information System (INIS)

    Newton, W. G.; Li Baoan

    2009-01-01

    We show that the gravitational binding energy of a neutron star of a given mass is correlated with the slope of the nuclear symmetry energy at 1-2 times nuclear saturation density for equations of state without significant softening (i.e., those that predict maximum masses M max >1.44M · in line with the largest accurately measured neutron star mass). Applying recent laboratory constraints on the slope of the symmetry energy to this correlation we extract a constraint on the baryon mass of the lower mass member of the double pulsar binary system, PSR J0737-3039B. We compare with independent constraints derived from modeling the progenitor star of J0737-3039B up to and through its collapse under the assumption that it formed in an electron capture supernova. The two sets of constraints are consistent only if L < or approx. 70 MeV.

  14. On the binding energy of double Λ hypernuclei in the relativistic mean field theory

    International Nuclear Information System (INIS)

    Marcos, S.; Lombard, R.J.

    1997-01-01

    The binding energy of two Λ hyperons bound to a nuclear core is calculated within the relativistic mean field theory. The starting point is a two body relativistic equation of the Breit type suggested by the RMFT, and corrected for the two-particle interaction. The 2 Λ correlation energy is evaluated and the contribution of the δ and φ mesons, acting solely between hyperons, to the bond energy σB ΛΛ of ( ΛΛ ) 6 He, ( ΛΛ ) 10 Be and ( ΛΛ ) 13 B is calculated. Predictions of the ΔB ΛΛ A dependence are made for heavier Λ-hypernuclei. (K.A.)

  15. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

    Science.gov (United States)

    Athanasiou, Christina; Vasilakaki, Sofia; Dellis, Dimitris; Cournia, Zoe

    2018-01-01

    Computer-aided drug design has become an integral part of drug discovery and development in the pharmaceutical and biotechnology industry, and is nowadays extensively used in the lead identification and lead optimization phases. The drug design data resource (D3R) organizes challenges against blinded experimental data to prospectively test computational methodologies as an opportunity for improved methods and algorithms to emerge. We participated in Grand Challenge 2 to predict the crystallographic poses of 36 Farnesoid X Receptor (FXR)-bound ligands and the relative binding affinities for two designated subsets of 18 and 15 FXR-bound ligands. Here, we present our methodology for pose and affinity predictions and its evaluation after the release of the experimental data. For predicting the crystallographic poses, we used docking and physics-based pose prediction methods guided by the binding poses of native ligands. For FXR ligands with known chemotypes in the PDB, we accurately predicted their binding modes, while for those with unknown chemotypes the predictions were more challenging. Our group ranked #1st (based on the median RMSD) out of 46 groups, which submitted complete entries for the binding pose prediction challenge. For the relative binding affinity prediction challenge, we performed free energy perturbation (FEP) calculations coupled with molecular dynamics (MD) simulations. FEP/MD calculations displayed a high success rate in identifying compounds with better or worse binding affinity than the reference (parent) compound. Our studies suggest that when ligands with chemical precedent are available in the literature, binding pose predictions using docking and physics-based methods are reliable; however, predictions are challenging for ligands with completely unknown chemotypes. We also show that FEP/MD calculations hold predictive value and can nowadays be used in a high throughput mode in a lead optimization project provided that crystal structures of

  16. An extension of the fenske-hall LCAO method for approximate calculations of inner-shell binding energies of molecules

    Science.gov (United States)

    Zwanziger, Ch.; Reinhold, J.

    1980-02-01

    The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.

  17. The Meaning of Green: Values and Energy Policy in Sweden

    International Nuclear Information System (INIS)

    Nilsson, Maans

    2003-01-01

    Values, and the way they are represented, have strong implications for environmental policy. Mapping of how values, perceptions, scientific facts and professional judgments interact and function in the process will contribute to understanding the policy process. However, although a systematic, reasoned and critical examination of values underpinning policy choices and expressions is an essential part of policy analysis, values are rarely scrutinised (Dunn 1994). As a result, their role in environmental policy making is not well understood. This paper addresses this gap by asking: How are values represented in the policy arena and the processes within it? What changes do values undergo over time and as they go through the policy-making process? Value concepts are discussed as a basis to understand and describe the values at play in a process. The paper also draws on theories of the policy process to support the analysis of the empirical material. The analysis is then delimited to a selected set of value issues. The empirical material includes public debate documents such as bills, hearings, motions, presentation, statements and their commentaries. Semi-structured interviews, designed as in-depth interviews with open-ended probing, were held to complernent the material. Respondents were identified in the policy committees, career professionals and representatives of important interest groups

  18. Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

    KAUST Repository

    Zhang, Qianfan; Cui, Yi; Wang, Enge

    2011-01-01

    Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.

  19. Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

    KAUST Repository

    Zhang, Qianfan

    2011-05-19

    Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.

  20. Nutrient composition, energy value and residual anti- nutritional ...

    African Journals Online (AJOL)

    ONOS

    2010-07-05

    Jul 5, 2010 ... The proximate composition, carbohydrate fraction, minerals and residual ... energy-rich fruits like bread fruit (Artocarpus altilis) that ... samples were dried in an oven at 60°C for 72 h, bulked and milled ... Composition of the reference and test diets used in the apparent metabolizable energy assay (100%).

  1. Energy value of meat in selected species of feathered game

    Directory of Open Access Journals (Sweden)

    František Vitula

    2011-01-01

    Full Text Available The aim of this work was to compare gross energy (GE in breast and thigh muscles in the following six species of feathered game reared in Europe: guineafowl (Numida meleagris, common pheasant (Phasianus colchicus, Japanese quail (Coturnix coturnix japonica, chukar (Alectoris chucar, grey partridge (Perdix perdix and wild turkey (Meleagris gallopavo. Calorimetric analysis revealed significant (P ≤ 0.05 and highly significant (P ≤ 0.01 differences between individual species in the content of energy in breast and thigh muscles. The highest content of energy (recalculated to dry matter was found in breast muscles from wild turkey (24.75 MJ·kg-1 and Japanese quail (24.57 MJ·kg-1 whereas the highest content of energy (recalculated to dry matter in thigh muscles was found in Japanese quail and grey partridge. Highly significant (P ≤ 0.01 differences in the energy content were also found between breast and thigh muscles in all studied game species except for wild turkey. Differences in the content of energy in muscles between individual species occur mainly due to different contents of fat in muscles. This is also confirmed by high correlation coefficients between the content of energy and the content of fat in breast (r = 0.912 and thigh muscles (r = 0.878. Our study provides more specific data on the amount of energy in muscles of major species of feathered game reared in Europe and significantly extends current knowledge in this field.

  2. 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.

  3. Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors

    Science.gov (United States)

    Orgován, Zoltán; Ferenczy, György G.; Steinbrecher, Thomas; Szilágyi, Bence; Bajusz, Dávid; Keserű, György M.

    2018-02-01

    Optimization of fragment size d-amino acid oxidase (DAAO) inhibitors was investigated using a combination of computational and experimental methods. Retrospective free energy perturbation (FEP) calculations were performed for benzo[d]isoxazole derivatives, a series of known inhibitors with two potential binding modes derived from X-ray structures of other DAAO inhibitors. The good agreement between experimental and computed binding free energies in only one of the hypothesized binding modes strongly support this bioactive conformation. Then, a series of 1-H-indazol-3-ol derivatives formerly not described as DAAO inhibitors was investigated. Binding geometries could be reliably identified by structural similarity to benzo[d]isoxazole and other well characterized series and FEP calculations were performed for several tautomers of the deprotonated and protonated compounds since all these forms are potentially present owing to the experimental pKa values of representative compounds in the series. Deprotonated compounds are proposed to be the most important bound species owing to the significantly better agreement between their calculated and measured affinities compared to the protonated forms. FEP calculations were also used for the prediction of the affinities of compounds not previously tested as DAAO inhibitors and for a comparative structure-activity relationship study of the benzo[d]isoxazole and indazole series. Selected indazole derivatives were synthesized and their measured binding affinity towards DAAO was in good agreement with FEP predictions.

  4. Evolution of Structure in Nuclei: Meditation by Sub-Shell Modifications and Relation to Binding Energies

    Science.gov (United States)

    Casten, R. F.; Cakirli, R. B.

    2009-03-01

    Understanding the development of configuration mixing, coherence, collectivity, and deformation in nuclei is one of the crucial challenges in nuclear structure physics, and one which has become all the more important with the advent of next generation facilities for the study of exotic nuclei. We will discuss recent work on phase/shape transitional behavior in nuclei, and the role of changes in sub-shell structure in mediating such transitional regions. We will also discuss a newly found, much deeper, link between nuclear structure and nuclear binding energies.

  5. Simulation of core-level binding energy shifts in germanium-doped lead telluride crystals

    International Nuclear Information System (INIS)

    Zyubin, A.S.; Dedyulin, S.N.; Yashina, L.V.; Shtanov, V.I.

    2007-01-01

    To simulate the changes in core-level binding energies in germanium-doped lead telluride, cluster calculations of the changes in the electrostatic potential at the corresponding centers have been performed. Different locations of the Ge atom in the crystal bulk have been considered: near vacancies, near another dopant site, and near the surface. For calculating the potential in the clusters that model the bulk and the surface of the lead telluride crystal (c-PbTe), the electron density obtained in the framework of the Hartree-Fock and hybrid density functional theory (DFT) methods has been used [ru

  6. Accurate core-electron binding energy shifts from density functional theory

    International Nuclear Information System (INIS)

    Takahata, Yuji; Marques, Alberto Dos Santos

    2010-01-01

    Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ΔCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (σ) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.

  7. Free energy calculations on Transthyretin dissociation and ligand binding from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Sørensen, Jesper; Hamelberg, Donald; McCammon, J. Andrew

    experimental results have helped to explain this aberrant behavior of TTR, however, structural insights of the amyloidgenic process are still lacking. Therefore, we have used all-atom molecular dynamics simulation and free energy calculations to study the initial phase of this process. We have calculated......Many questions about the nature of aggregation and the proteins that are involved in these events are still left unanswered. One of the proteins that is known to form amyloids is Transthyretine (TTR), the secondary transporter of thyroxine and transporter of retinol-binding-protein. Several...

  8. Folding model analysis of Λ binding energies and three-body ΛNN force

    International Nuclear Information System (INIS)

    Mian, M.; Rahman Khan, M.Z.

    1988-02-01

    Working within the framework of the folding model, we analyze the Λ binding energy data of light hypernuclei with effective two-body ΛN plus three-body ΛNN interaction. The two-body density for the core nucleus required for evaluating the three-body force contribution is obtained in terms of the centre of mass pair correlation. It is found that except for Λ 5 He the data are fairly well explained. The three-body force seems to account for the density dependence of the effective two-body ΛN interaction proposed earlier. (author). 13 refs, 2 tabs

  9. Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

    Science.gov (United States)

    Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

    2006-08-31

    The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

  10. Valuing of research project in energy field with real options

    International Nuclear Information System (INIS)

    De Blasio, N.; Marzo, G.; Turatto, R.

    2008-01-01

    This article presents an application of real options theory for valuing a research project in the field of stranded gas valorisation. After a presentation of the theory, the analysis addresses the use of real options evaluation for generating alternative pathways in order to add new value to the R D projects. It also shows how real option approach may be important for selecting among competitive projects, but also for providing a system for valorisation of decision-maker flexibility [it

  11. Energy spectrum of two-dimensional tight-binding electrons in a spatially varying magnetic field

    International Nuclear Information System (INIS)

    Oh, G.Y.; Lee, M.H.

    1996-01-01

    The electronic energy spectrum of a two-dimensional lattice in a spatially varying magnetic field is studied within the framework of the tight-binding model by using the scheme of the transfer matrix. It is found that, in comparison with the case of a uniform magnetic field, the energy spectrum exhibits more complicated behavior; band broadening (or gap closing) and band splitting (or gap opening) occur depending on characteristic parameters of the lattice. The origin of these phenomena lies in the existence of direct touching and indirect overlapping between neighboring subbands. Dependence of direct touching and indirect overlapping, and thus the electronic band structure together with the density of states, on characteristic parameters of the lattice is elucidated in detail. copyright 1996 The American Physical Society

  12. Effect of geometry on the pressure induced donor binding energy in semiconductor nanostructures

    Science.gov (United States)

    Kalpana, P.; Jayakumar, K.; Nithiananthi, P.

    2015-09-01

    The effect of geometry on an on-center hydrogenic donor impurity in a GaAs/(Ga,Al)As quantum wire (QWW) and quantum dot (QD) under the influence of Γ-X band mixing due to an applied hydrostatic pressure is theoretically studied. Numerical calculations are performed in an effective mass approximation. The ground state impurity energy is obtained by variational procedure. Both the effects of pressure and geometry are to exert an additional confinement on the impurity inside the wire as well as dot. We found that the donor binding energy is modified by the geometrical effects as well as by the confining potential when it is subjected to external pressure. The results are presented and discussed.

  13. 4He binding energy calculation including full tensor-force effects

    Science.gov (United States)

    Fonseca, A. C.

    1989-09-01

    The four-body equations of Alt, Grassberger, and Sandhas are solved in the version where the (2)+(2) subamplitudes are treated exactly by convolution, using one-term separable Yamaguchy nucleon-nucleon potentials in the 1S0 and 3S1-3D1 channels. The resulting jp=1/2+ and (3/2+ three-body subamplitudes are represented in a separable form using the energy-dependent pole expansion. Converged bound-state results are calculated for the first time using the full interaction, and are compared with those obtained from a simplified treatment of the tensor force. The Tjon line that correlates three-nucleon and four-nucleon binding energies is shown using different nucleon-nucleon potentials. In all calculations the Coulomb force has been neglected.

  14. Binding of sodium dodecyl sulfate with linear and branched polyethyleneimines in aqueous solution at different pH values.

    Science.gov (United States)

    Wang, Hao; Wang, Yilin; Yan, Haike; Zhang, Jin; Thomas, Robert K

    2006-02-14

    Isothermal titration microcalorimetry (ITC), conductivity, and turbidity measurements have been carried out to study the interaction of sodium dodecyl sulfate (SDS) with polyethyleneimines (PEI) including linear PEI and branched PEI at different pH values of 3, 7, and 10. In all cases, the polymers show a remarkable affinity toward SDS. At pH 3, the polymer PEI is a strong polycation, and the binding is dominated by electrostatic 1:1 charge neutralization with the anionic surfactant. At pH 7, the electrostatic attraction between SDS and PEI is weak, and the hydrophobic interaction becomes stronger. At the natural pH of 10, PEI is essentially nonionic and binds SDS in the form of polymer-bound surfactant aggregates. The charge neutralization concentration (C1) of SDS for the PEI-SDS complex can be derived from the curves of variation of the enthalpy, conductivity, and turbidity with SDS concentration. There is good agreement between the results from the three methods and all show a decrease with increasing pH. The total interaction enthalpies (deltaH(total)) of PEI with SDS are obtained from the observed enthalpy curves and the difference enthalpy (deltaH*) between the total enthalpy of branched PEI with SDS, and the total enthalpy of linear PEI with SDS can be derived from the obtained deltaH(total). The difference deltaH* increases dramatically as pH increases, which indicates that the interactions are different for linear PEI and branched PEI at high pH values. A schematic map of the different states of aggregation is presented.

  15. Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method.

    Science.gov (United States)

    Ngo, Son Tung; Mai, Binh Khanh; Hiep, Dinh Minh; Li, Mai Suan

    2015-10-01

    The binding mechanism of AC1NX476 to HIV-1 protease wild type and mutations was studied by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding free energy method. It is shown that the binding affinity of AC1NX476 to wild type is higher than not only ritonavir but also darunavir, making AC1NX476 become attractive candidate for HIV treatment. Our theoretical results are in excellent agreement with the experimental data as the correlation coefficient between calculated and experimentally measured binding free energies R = 0.993. Residues Asp25-A, Asp29-A, Asp30-A, Ile47-A, Gly48-A, and Val50-A from chain A, and Asp25-B from chain B play a crucial role in the ligand binding. The mutations were found to reduce the receptor-ligand interaction by widening the binding cavity, and the binding propensity is mainly driven by the van der Waals interaction. Our finding may be useful for designing potential drugs to combat with HIV. © 2015 John Wiley & Sons A/S.

  16. CaFE: a tool for binding affinity prediction using end-point free energy methods.

    Science.gov (United States)

    Liu, Hui; Hou, Tingjun

    2016-07-15

    Accurate prediction of binding free energy is of particular importance to computational biology and structure-based drug design. Among those methods for binding affinity predictions, the end-point approaches, such as MM/PBSA and LIE, have been widely used because they can achieve a good balance between prediction accuracy and computational cost. Here we present an easy-to-use pipeline tool named Calculation of Free Energy (CaFE) to conduct MM/PBSA and LIE calculations. Powered by the VMD and NAMD programs, CaFE is able to handle numerous static coordinate and molecular dynamics trajectory file formats generated by different molecular simulation packages and supports various force field parameters. CaFE source code and documentation are freely available under the GNU General Public License via GitHub at https://github.com/huiliucode/cafe_plugin It is a VMD plugin written in Tcl and the usage is platform-independent. tingjunhou@zju.edu.cn. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  17. Photoelectron binding energy shifts observed during oxidation of group IIA, IIIA and IVA elemental surfaces

    International Nuclear Information System (INIS)

    Heide, P.A.W. van der

    2006-01-01

    An extensive re-evaluation of XPS binding energies (BE's) and binding energy shifts (ΔBE's) from metals, oxides and the carbonates of the group II, III and IVA elements (exceptions are Be, Mg and Hf) has been carried out using a substrate specific BE referencing approach. From this, O-1s BE's are found to fall into surface oxide, bulk oxide and carbonate groupings, with bulk oxides showing the lowest BE's followed by surface oxides (+∼1.5 eV) and then carbonates (+∼3.0 eV). The O-1s BE's from the bulk oxides also appear to scale with 1/d, where d is inter-atomic distance. The same is noted in the ΔBE's observed from the metallic counterparts during oxidation of the elemental surfaces. This, and the decreasing BE exhibited by Ca, Sr and Ba on oxidation is explained within the charge potential model as resulting from competing inter- and intra-atomic effects, and is shown to be consistent with partial covalency arguments utilizing Madulung potentials. The ΔBE's also fall into groups according to the elements location in the periodic table, i.e. s, p or d block. These trends open up the possibility of approximating ΔBE's arising from initial and final state effects, and bond distances

  18. Estimating the true energy value of a wind farm

    International Nuclear Information System (INIS)

    Bass, J.

    1995-01-01

    To assess the true energy yield of a wind farm taking into account real-world effects such as control losses in individual turbines, losses in the distribution network and wake and topographic effects, this report from the Energy Technology Support Unit, has developed a more appropriate methodology for making economic assessments of wind farm projects. Simulations of wind turbines are used to enable control losses to be quantified, and long term performance data from wind turbines in operational United Kingdom wind farms adds to the accuracy of assessment. A model has also been used to estimate performance of a power distribution system for a wind farm, to enable losses associated with wind turbine, wind speed and various distribution layouts to be predicted. Data on wake effects are drawn from a separate study. All these are drawn into an economic simulation model which predicts a wind farm's likely achievement of its target energy yield, thus demonstrating the risk factors involved. (UK)

  19. Mineral Composition and Nutritive Value of Isotonic and Energy Drinks.

    Science.gov (United States)

    Leśniewicz, Anna; Grzesiak, Magdalena; Żyrnicki, Wiesław; Borkowska-Burnecka, Jolanta

    2016-04-01

    Several very popular brands of isotonic and energy drinks consumed for fluid and electrolyte supplementation and stimulation of mental or physical alertness were chosen for investigation. Liquid beverages available in polyethylene bottles and aluminum cans as well as products in the form of tablets and powder in sachets were studied. The total concentrations of 21 elements (Ag, Al, B, Ba, Ca, Cd, Co, Cr, Cu, Fe, Mg, Mn, Mo, Na, Ni, P, Pb, Sr, Ti, V, and Zn), both essential and toxic, were simultaneously determined in preconcentrated drink samples by inductively coupled plasma-optical emission spectrometry (ICP-OES) equipped with pneumatic and ultrasonic nebulizers. Differences between the mineral compositions of isotonic and energy drinks were evaluated and discussed. The highest content of Na was found in both isotonic and energy drinks, whereas quite high concentrations of Mg were found in isotonic drinks, and the highest amount of calcium was quantified in energy drinks. The concentrations of B, Co, Cu, Ni, and P were higher in isotonic drinks, but energy drinks contained greater quantities of Ag, Cr, Zn, Mn, and Mo and toxic elements, as Cd and Pb. A comparison of element contents with micronutrient intake and tolerable levels was performed to evaluate contribution of the investigated beverages to the daily diet. The consumption of 250 cm(3) of an isotonic drink provides from 0.32% (for Mn) up to 14.8% (for Na) of the recommended daily intake. For the energy drinks, the maximum recommended daily intake fulfillment ranged from 0.02% (for V) to 19.4 or 19.8% (for Mg and Na).

  20. World Best Practice Energy Intensity Values for SelectedIndustrial Sectors

    Energy Technology Data Exchange (ETDEWEB)

    Worrell, Ernst; Price, Lynn; Neelis, Maarten; Galitsky,Christina; Zhou, Nan

    2007-06-05

    "World best practice" energy intensity values, representingthe most energy-efficient processes that are in commercial use in atleast one location worldwide, are provided for the production of iron andsteel, aluminium, cement, pulp and paper, ammonia, and ethylene. Energyintensity is expressed in energy use per physical unit of output for eachof these commodities; most commonly these are expressed in metric tonnes(t). The energy intensity values are provided by major energy-consumingprocesses for each industrial sector to allow comparisons at the processlevel. Energy values are provided for final energy, defined as the energyused at the production facility as well as for primary energy, defined asthe energy used at the production facility as well as the energy used toproduce the electricity consumed at the facility. The "best practice"figures for energy consumption provided in this report should beconsidered as indicative, as these may depend strongly on the materialinputs.

  1. Attitudes to nuclear energy: beliefs, values and false consensus

    NARCIS (Netherlands)

    van der Pligt, J.; van der Linden, J.; Ester, P.

    1982-01-01

    Surveyed 600 persons (mean age 42.6 yrs) in 4 communities in The Netherlands within 30 miles of a nuclear power plant regarding the use of nuclear energy (NE). Results show a strong relationship between Ss' attitudes toward NE and their perceptions of its possible consequences. Ss for and against NE

  2. Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

    Science.gov (United States)

    Duan, Lili; Liu, Xiao; Zhang, John Z H

    2016-05-04

    Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

  3. Impact of dietary fiber energy on the calculation of food total energy value in the Brazilian Food Composition Database.

    Science.gov (United States)

    Menezes, Elizabete Wenzel de; Grande, Fernanda; Giuntini, Eliana Bistriche; Lopes, Tássia do Vale Cardoso; Dan, Milana Cara Tanasov; Prado, Samira Bernardino Ramos do; Franco, Bernadette Dora Gombossy de Melo; Charrondière, U Ruth; Lajolo, Franco Maria

    2016-02-15

    Dietary fiber (DF) contributes to the energy value of foods and including it in the calculation of total food energy has been recommended for food composition databases. The present study aimed to investigate the impact of including energy provided by the DF fermentation in the calculation of food energy. Total energy values of 1753 foods from the Brazilian Food Composition Database were calculated with or without the inclusion of DF energy. The energy values were compared, through the use of percentage difference (D%), in individual foods and in daily menus. Appreciable energy D% (⩾10) was observed in 321 foods, mainly in the group of vegetables, legumes and fruits. However, in the Brazilian typical menus containing foods from all groups, only D%foods, when individually considered. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. The effects of optical phonon on the binding energy of bound polaron in a wurtzite ZnO/MgxZn1−xO quantum well

    International Nuclear Information System (INIS)

    Zhao, Feng-Qi; Guo, Zi-Zheng; Zhu, Jun

    2014-01-01

    An improved Lee-Low-Pines intermediate coupling method is used to study the energies and binding energies of bound polarons in a wurtzite ZnO/Mg x Zn 1−x O quantum well. The contributions from different branches of long-wave optical phonons, i.e., confined optical phonons, interface optical phonons, and half-space optical phonons are considered. In addition to electron-phonon interaction, the impurity-phonon interaction, and the anisotropy of material parameters, such as phonon frequency, electron effective mass, and dielectric constant, are also included in our computation. Ground-state energies, binding energies and detailed phonon contributions from various phonons as functions of well width, impurity position and composition are presented. Our result suggests that total phonon contribution to ground state and binding energies in the studied wurtzite ZnO/Mg 0.3 Zn 0.7 O quantum wells varies between 28–23 meV and 62–45 meV, respectively, which are much larger than the corresponding values (about 3.2–1.8 meV and 1.6–0.3 meV) in GaAs/Al 0.3 Ga 0.7 As quantum wells. For a narrower quantum well, the phonon contribution mainly comes from interface and half-space phonons, for a wider quantum well, most of phonon contribution originates from confined phonons. The contribution from all the phonon modes to binding energies increases slowly either when impurity moves far away from the well center in the z direction or with the increase in magnesium composition (x). It is found that different phonons have different influences on the binding energies of bound polarons. Furthermore, the phonon contributions to binding energies as functions of well width, impurity position, and composition are very different from one another. In general, the electron-optical phonon interaction and the impurity center-optical phonon interaction play an important role in electronic states of ZnO-based quantum wells and cannot be neglected.

  5. The role of values in public beliefs and attitudes towards commercial wind energy

    International Nuclear Information System (INIS)

    Bidwell, David

    2013-01-01

    Mandates for renewable energy lead to siting disputes, because meeting the mandates requires the development of renewable energy production facilities. Proposals for one common form of renewable energy, commercial wind farms, are frequently met with forceful local opposition. Dissatisfied with simplistic explanations for this opposition (i.e., NIMBY), social scientists have urged a more nuanced understanding of public attitudes towards wind energy and other renewables. Based on a survey of residents of coastal Michigan, this article explores the role of general values and beliefs in shaping attitudes towards the potential development of commercial wind energy projects in or near respondents’ communities. Structural equation modeling reveals that support of commercial wind energy depends largely on a belief that wind farms will provide economic benefits to the community. Underlying values have substantial and important indirect effects on beliefs regarding the likely economic outcomes of wind farm development. Altruistic values buoy wind energy attitudes, while values of traditionalism diminish wind energy support. The pivotal role of values in attitudes towards renewables lends support for more participatory development processes. - Highlights: ► Predictors of attitudes towards commercial wind energy development are examined. ► Support is influenced by beliefs in community economic benefit. ► Underlying values have substantial and important indirect effects on beliefs. ► Altruistic values buoy attitudes towards wind energy. ► Values associated with traditionalism diminish wind energy support

  6. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

    Science.gov (United States)

    Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

    2008-10-21

    Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

  7. Valuing uncertain cash flows from investments that enhance energy efficiency.

    Science.gov (United States)

    Abadie, Luis M; Chamorro, José M; González-Eguino, Mikel

    2013-02-15

    There is a broad consensus that investments to enhance energy efficiency quickly pay for themselves in lower energy bills and spared emission allowances. However, investments that at first glance seem worthwhile usually are not undertaken. One of the plausible, non-excluding explanations is the numerous uncertainties that these investments face. This paper deals with the optimal time to invest in an energy efficiency enhancement at a facility already in place that consumes huge amounts of a fossil fuel (coal) and operates under carbon constraints. We follow the Real Options approach. Our model comprises three sources of uncertainty following different stochastic processes which allows for application in a broad range of settings. We assess the investment option by means of a three-dimensional binomial lattice. We compute the trigger investment cost, i.e., the threshold level below which immediate investment would be optimal. We analyze the major drivers of this decision thus aiming at the most promising policies in this regard. Copyright © 2012 Elsevier Ltd. All rights reserved.

  8. Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors.

    Science.gov (United States)

    Peddi, Saikiran Reddy; Sivan, Sree Kanth; Manga, Vijjulatha

    2018-02-01

    The interaction of HIV-1 transactivator protein Tat with its cognate transactivation response (TAR) RNA has emerged as a promising target for developing antiviral compounds and treating HIV infection, since it is a crucial step for efficient transcription and replication. In the present study, molecular dynamics (MD) simulations and MM/GBSA calculations have been performed on a series of neamine derivatives in order to estimate appropriate MD simulation time for acceptable correlation between ΔG bind and experimental pIC 50 values. Initially, all inhibitors were docked into the active site of HIV-1 TAR RNA. Later to explore various conformations and examine the docking results, MD simulations were carried out. Finally, binding free energies were calculated using MM/GBSA method and were correlated with experimental pIC 50 values at different time scales (0-1 to 0-10 ns). From this study, it is clear that in case of neamine derivatives as simulation time increased the correlation between binding free energy and experimental pIC 50 values increased correspondingly. Therefore, the binding energies which can be interpreted at longer simulation times can be used to predict the bioactivity of new neamine derivatives. Moreover, in this work, we have identified some plausible critical nucleotide interactions with neamine derivatives that are responsible for potent inhibitory activity. Furthermore, we also provide some insights into a new class of oxadiazole-based back bone cyclic peptides designed by incorporating the structural features of neamine derivatives. On the whole, this approach can provide a valuable guidance for designing new potent inhibitors and modify the existing compounds targeting HIV-1 TAR RNA.

  9. A comparison of the European renewable energy directive default emission values with actual values from operating biodiesel facilities for sunflower, rape and soya oil seeds in Italy

    International Nuclear Information System (INIS)

    Buratti, C.; Barbanera, M.; Fantozzi, F.

    2012-01-01

    The European Union (EU) set a binding greenhouse gas (GHG) emission reduction target for transportation biofuels and other bioliquids. In this study, the GHG emissions of biodiesel chain from sunflower, rapeseed and soybean were calculated in compliance with the European Union Renewable Energy Directive 2009/28/EC (RED). Input data used for the agricultural step were referred to the Umbrian region for sunflower and rapeseed and to the Veneto region for soybean, while data obtained from the main Italian biodiesel plants were employed for the processing step. Results showed that GHG emissions were higher than default values reported in the RED for sunflower and rapeseed and lower for soybean. Only sunflower biodiesel does not reach the minimum value of GHG saving (35%). The main differences with data used in the RED concern cultivation step, while the processing step has overall the same values of GHG emissions. Finally, three case studies were examined in order to identify possible improvements to make the analyzed supply chains more sustainable. -- Highlights: ► GHG balance of biodiesel from sunflower, rapeseed and soya was analyzed. ► Cultivation has the highest environmental impact for sunflower and rapeseed chains. ► Typical Italian data were adopted for cultivation and processing steps. ► GHG emissions were lower than RED default values for soya biodiesel. ► Cogeneration for the processing plant can greatly increase GHG saving.

  10. Relation between heat of vaporization, ion transport, molar volume, and cation-anion binding energy for ionic liquids.

    Science.gov (United States)

    Borodin, Oleg

    2009-09-10

    A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.

  11. Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13.

    Science.gov (United States)

    Cruz, Jorddy N; Costa, José F S; Khayat, André S; Kuca, Kamil; Barros, Carlos A L; Neto, A M J C

    2018-05-04

    In this work, the binding mechanism of new Polyketide Synthase 13 (Pks13) inhibitors has been studied through molecular dynamics simulation and free energy calculations. The drug Tam1 and its analogs, belonging to the benzofuran class, were submitted to 100 ns simulations, and according to the results obtained for root mean square deviation, all the simulations converged from approximately 30 ns. For the analysis of backbone flotation, the root mean square fluctuations were plotted for the Cα atoms; analysis revealed that the greatest fluctuation occurred in the residues that are part of the protein lid domain. The binding free energy value (ΔG bind ) obtained for the Tam16 lead molecule was of -51.43 kcal/mol. When comparing this result with the ΔG bind values for the remaining analogs, the drug Tam16 was found to be the highest ranked: this result is in agreement with the experimental results obtained by Aggarwal and collaborators, where it was verified that the IC 50 for Tam16 is the smallest necessary to inhibit the Pks13 (IC 50  = 0.19 μM). The energy decomposition analysis suggested that the residues which most interact with inhibitors are: Ser1636, Tyr1637, Asn1640, Ala1667, Phe1670, and Tyr1674, from which the greatest energy contribution to Phe1670 was particularly notable. For the lead molecule Tam16, a hydrogen bond with the hydroxyl of the phenol not observed in the other analogs induced a more stable molecular structure. Aggarwal and colleagues reported this hydrogen bonding as being responsible for the stability of the molecule, optimizing its physic-chemical, toxicological, and pharmacokinetic properties.

  12. Evaluating the Value of Flexibility in Energy Regulation Markets

    DEFF Research Database (Denmark)

    Neupane, Bijay; Pedersen, Torben Bach; Thiesson, Bo

    2015-01-01

    In this paper, we perform an econometric analysis on the benefits of introducing flexibility in the Danish/Nordic regulating power market. The paper investigates the relationships between market power prices and regulation volumes, in order to quantify the effects of flexibility on regulating power...... prices. Further, we analyze the benefit for various types of flexibility and market objectives, to detect the type of energy flexibility that maximizes the benefits. Results show that if 3.87% of total demand is flexible, market can reduce the regulation cost by 49% and the regulation volume by 29.4%....

  13. Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor.

    Science.gov (United States)

    Tabassum, Nargis; Ma, Qianyun; Wu, Guanzhao; Jiang, Tao; Yu, Rilei

    2017-09-01

    Nicotinic acetylcholine receptors (nAChRs) belong to the Cys-loop receptor family and are important drug targets for the treatment of neurological diseases. However, the precise determinants of the binding efficacies of ligands for these receptors are unclear. Therefore, in this study, the binding energy profiles of various ligands (full agonists, partial agonists, and antagonists) were quantified by docking those ligands with structural ensembles of the α7 nAChR exhibiting different degrees of C-loop closure. This approximate treatment of interactions suggested that full agonists, partial agonists, and antagonists of the α7 nAChR possess distinctive binding energy profiles. Results from docking revealed that ligand binding efficacy may be related to the capacity of the ligand to stabilize conformational states with a closed C loop.

  14. Energy renovation of multi-storey buildings with heritage value

    DEFF Research Database (Denmark)

    Harrestrup, Maria

    rain exposure on the façade, it is difficult to draw conclusions from the results. However, if the façade is exposed to low amounts of driven rain and the façade is orientated towards west, the solution with a gap above and below the floor/ceiling could be moisture safe. But further research is needed...... energy from district heating based on renewable energy resources and waste incineration. This research took a new approach combining heat savings in buildings with heat supply from district heating and seeing them as two segments that reinforce each other, instead of seeing them as two separate...... significantly and result in more competitive heat prices. Recently, there has been a lot of focus on 4th generation district heating, i.e. low-temperature district heating with a supply temperature of 55°C. This research looked at the possibility of supplying low-temperature district heating to old existing...

  15. Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.

    Directory of Open Access Journals (Sweden)

    Adrien Nicolaï

    Full Text Available ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD of Hsp70 propagates a signal to its substrate-binding domain (SBD. Unbiased MD simulations were performed for Hsp70-DnaK chaperone in nucleotide-free, ADP-bound and ATP-bound states. The simulations revealed that the SBD does not interact with the NBD for DnaK in its nucleotide-free and ADP-bound states whereas the docking of the SBD was found in the ATP-bound state. The docked state induced by ATP binding found in MD is an intermediate state between the initial nucleotide-free and final ATP-bound states of Hsp70. The analysis of the FEL projected along the amino-acid sequence permitted to identify a subset of 27 protein internal coordinates corresponding to a network of 91 key residues involved in the conformational change induced by ATP binding. Among the 91 residues, 26 are identified for the first time, whereas the others were shown relevant for the allosteric communication of Hsp70 s in several experiments and bioinformatics analysis. The FEL analysis revealed also the origin of the ATP-induced structural modifications of the SBD recently measured by Electron Paramagnetic Resonance. The pathway between the nucleotide-free and the intermediate state of DnaK was extracted by applying principal component analysis to the subset of internal coordinates describing the transition. The methodology proposed is general and could be applied to analyze allosteric communication in

  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. Binding energy and mechanical stability of single- and multi-walled carbon nanotube serpentines

    International Nuclear Information System (INIS)

    Zhao, Junhua; Lu, Lixin; Rabczuk, Timon

    2014-01-01

    Recently, Geblinger et al. [Nat. Nanotechnol. 3, 195 (2008)] and Machado et al. [Phys. Rev. Lett. 110, 105502 (2013)] reported the experimental and molecular dynamics realization of S-like shaped single-walled carbon nanotubes (CNTs), the so-called CNT serpentines. We reported here results from continuum modeling of the binding energy γ between different single- and multi-walled CNT serpentines and substrates as well as the mechanical stability of the CNT serpentine formation. The critical length for the mechanical stability and adhesion of different CNT serpentines are determined in dependence of E i I i , d, and γ, where E i I i and d are the CNT bending stiffness and distance of the CNT translation period. Our continuum model is validated by comparing its solution to full-atom molecular dynamics calculations. The derived analytical solutions are of great importance for understanding the interaction mechanism between different single- and multi-walled CNT serpentines and substrates

  19. Scaling Universality between Band Gap and Exciton Binding Energy of Two-Dimensional Semiconductors

    Science.gov (United States)

    Jiang, Zeyu; Liu, Zhirong; Li, Yuanchang; Duan, Wenhui

    2017-06-01

    Using first-principles G W Bethe-Salpeter equation calculations and the k .p theory, we unambiguously show that for two-dimensional (2D) semiconductors, there exists a robust linear scaling law between the quasiparticle band gap (Eg) and the exciton binding energy (Eb), namely, Eb≈Eg/4 , regardless of their lattice configuration, bonding characteristic, as well as the topological property. Such a parameter-free universality is never observed in their three-dimensional counterparts. By deriving a simple expression for the 2D polarizability merely with respect to Eg, and adopting the screened hydrogen model for Eb, the linear scaling law can be deduced analytically. This work provides an opportunity to better understand the fantastic consequence of the 2D nature for materials, and thus offers valuable guidance for their property modulation and performance control.

  20. 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.

  1. 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.

  2. Spin assignments of nuclear levels above the neutron binding energy in $^{88}$Sr

    CERN Multimedia

    Neutron resonances reveal nuclear levels in the highly excited region of the nucleus around the neutron binding energy. Nuclear level density models are therefore usually calibrated to the number of observed levels in neutron-induced reactions. The gamma-ray cascade from the decay of the highly excited compound nucleus state to the ground state show dierences dependent on the initial spin. This results in a dierence in the multiplicity distribution which can be exploited. We propose to use the 4${\\pi}$ total absorption calorimeter (TAC) at the n TOF facility to determine the spins of resonances formed by neutrons incident on a metallic $^{87}$Sr sample by measuring the gamma multiplicity distributions for the resolved resonances. In addition we would like to use the available enriched $^{87}$Sr target for cross section measurements with the C$\\scriptscriptstyle{6}$D$\\scriptscriptstyle{6}$ detector setup.

  3. Mechanical Control of ATP Synthase Function: Activation Energy Difference between Tight and Loose Binding Sites

    KAUST Repository

    Beke-Somfai, Tamás

    2010-01-26

    Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations using a recent highresolution X-ray structure, we conclude that formation of the P-O bond may be achieved through a transition state (TS) with a planar PO3 - ion. Surprisingly, there is a more than 40 kJ/mol difference between barrier heights of the loose and tight binding sites of the enzyme. This indicates that even a relatively small change in active site conformation, induced by the γ-subunit rotation, may effectively block the back reaction in βTP and, thus, promote ATP. © 2009 American Chemical Society.

  4. Core-level binding energy shifts in Pt Ru nanoparticles: A puzzle resolved

    Science.gov (United States)

    Lewera, Adam; Zhou, Wei Ping; Hunger, Ralf; Jaegermann, Wolfram; Wieckowski, Andrzej; Yockel, Scott; Bagus, Paul S.

    2007-10-01

    Synchrotron measurements of Pt and Ru core-level binding energies, BE's, in Pt-Ru nanoparticles, as a function of Pt content, quantify earlier indications that the Pt 4f BE shift is much larger than the Ru 3d BE shift. A complementary theoretical analysis relates the BE shifts to changes in the metal-metal distances as the composition of the nanoparticle changes. We establish that the large Pt and small Ru BE shifts arise from the different response of these metals to changes in the bond distances, an unexpected result. Our results give evidence that the magnitudes of the BE shifts depend on whether the d band is open, as for Ru, or essentially filled, as for Pt.

  5. Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; Weigold, E.

    1987-08-01

    The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

  6. Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine

    International Nuclear Information System (INIS)

    Grisogono, A.M.; Pascual, R.; Weigold, E.

    1988-03-01

    The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  7. Comparison of experimental and theoretical binding and transition energies in the actinide region

    Energy Technology Data Exchange (ETDEWEB)

    Krause, M. O.; NESTOR, JR., C. W. [OAK RIDGE NATIONAL LAB., TENN. (USA)

    1977-11-15

    The present status of experimental and theoretical binding and transition energy determinations is reviewed. Experimental data and the most recent theoretical predictions are compared for the energies of K..cap alpha../sub 1/ X-rays, M series X-rays, K-LL Auger electrons, K, L/sub 3/, M and N levels, and the 4f spin-orbit splitting. In addition, the K..cap alpha../sub 1/ and L/sub 3/ data are fitted by Moseley-type diagrams, and data on the shallow levels and the valence bands of actinide oxides are discussed. Comparison shows that the single-particle Dirac-Fock theory and the inclusion of quantum-electrodynamic contributions predicts energies of the innermost levels generally within the accuracy of data, that is in the order of magnitude of 1 eV. However, in the N, O... shells large deviations do occur presumably due to strong many-electron interactions. The inclusion of many-electron effects in the relativistic theory remains a challenge, as do experimental investigations affording an accuracy of better than 1 eV for the various electronic levels.

  8. Competitive cation binding computations of proton balance for reactions of the phosphagen and glycolytic energy systems within skeletal muscle

    Science.gov (United States)

    2017-01-01

    Limited research and data has been published for the H+ coefficients for the metabolites and reactions involved in non-mitochondrial energy metabolism. The purpose of this investigation was to compute the fractional binding of H+, K+, Na+ and Mg2+ to 21 metabolites of skeletal muscle non-mitochondrial energy metabolism, resulting in 104 different metabolite-cation complexes. Fractional binding of H+ to these metabolite-cation complexes were applied to 17 reactions of skeletal muscle non-mitochondrial energy metabolism, and 8 conditions of the glycolytic pathway based on the source of substrate (glycogen vs. glucose), completeness of glycolytic flux, and the end-point of pyruvate vs. lactate. For pH conditions of 6.0 and 7.0, respectively, H+ coefficients (-‘ve values = H+ release) for the creatine kinase, adenylate kinase, AMP deaminase and ATPase reactions were 0.8 and 0.97, -0.13 and -0.02, 1.2 and 1.09, and -0.01 and -0.66, respectively. The glycolytic pathway is net H+ releasing, regardless of lactate production, which consumes 1 H+. For glycolysis fueled by glycogen and ending in either pyruvate or lactate, H+ coefficients for pH 6.0 and 7.0 were -3.97 and -2.01 (pyruvate), and -1.96 and -0.01 (lactate), respectively. When starting with glucose, the same conditions result in H+ coefficients of -3.98 and -2.67, and -1.97 and –0.67, respectively. The most H+ releasing reaction of glycolysis is the glyceraldehyde-3-phosphate dehydrogenase reaction, with H+ coefficients for pH 6.0 and 7.0 of -1.58 and -0.76, respectively. Incomplete flux of substrate through glycolysis would increase net H+ release due to the absence of the pyruvate kinase and lactate dehydrogenase reactions, which collectively result in H+ coefficients for pH 6.0 and 7.0 of 1.35 and 1.88, respectively. The data presented provide an extensive reference source for academics and researchers to accurately profile the balance of protons for all metabolites and reactions of non-mitochondrial energy

  9. Competitive cation binding computations of proton balance for reactions of the phosphagen and glycolytic energy systems within skeletal muscle.

    Science.gov (United States)

    Robergs, Robert Andrew

    2017-01-01

    Limited research and data has been published for the H+ coefficients for the metabolites and reactions involved in non-mitochondrial energy metabolism. The purpose of this investigation was to compute the fractional binding of H+, K+, Na+ and Mg2+ to 21 metabolites of skeletal muscle non-mitochondrial energy metabolism, resulting in 104 different metabolite-cation complexes. Fractional binding of H+ to these metabolite-cation complexes were applied to 17 reactions of skeletal muscle non-mitochondrial energy metabolism, and 8 conditions of the glycolytic pathway based on the source of substrate (glycogen vs. glucose), completeness of glycolytic flux, and the end-point of pyruvate vs. lactate. For pH conditions of 6.0 and 7.0, respectively, H+ coefficients (-'ve values = H+ release) for the creatine kinase, adenylate kinase, AMP deaminase and ATPase reactions were 0.8 and 0.97, -0.13 and -0.02, 1.2 and 1.09, and -0.01 and -0.66, respectively. The glycolytic pathway is net H+ releasing, regardless of lactate production, which consumes 1 H+. For glycolysis fueled by glycogen and ending in either pyruvate or lactate, H+ coefficients for pH 6.0 and 7.0 were -3.97 and -2.01 (pyruvate), and -1.96 and -0.01 (lactate), respectively. When starting with glucose, the same conditions result in H+ coefficients of -3.98 and -2.67, and -1.97 and -0.67, respectively. The most H+ releasing reaction of glycolysis is the glyceraldehyde-3-phosphate dehydrogenase reaction, with H+ coefficients for pH 6.0 and 7.0 of -1.58 and -0.76, respectively. Incomplete flux of substrate through glycolysis would increase net H+ release due to the absence of the pyruvate kinase and lactate dehydrogenase reactions, which collectively result in H+ coefficients for pH 6.0 and 7.0 of 1.35 and 1.88, respectively. The data presented provide an extensive reference source for academics and researchers to accurately profile the balance of protons for all metabolites and reactions of non-mitochondrial energy

  10. Competitive cation binding computations of proton balance for reactions of the phosphagen and glycolytic energy systems within skeletal muscle.

    Directory of Open Access Journals (Sweden)

    Robert Andrew Robergs

    Full Text Available Limited research and data has been published for the H+ coefficients for the metabolites and reactions involved in non-mitochondrial energy metabolism. The purpose of this investigation was to compute the fractional binding of H+, K+, Na+ and Mg2+ to 21 metabolites of skeletal muscle non-mitochondrial energy metabolism, resulting in 104 different metabolite-cation complexes. Fractional binding of H+ to these metabolite-cation complexes were applied to 17 reactions of skeletal muscle non-mitochondrial energy metabolism, and 8 conditions of the glycolytic pathway based on the source of substrate (glycogen vs. glucose, completeness of glycolytic flux, and the end-point of pyruvate vs. lactate. For pH conditions of 6.0 and 7.0, respectively, H+ coefficients (-'ve values = H+ release for the creatine kinase, adenylate kinase, AMP deaminase and ATPase reactions were 0.8 and 0.97, -0.13 and -0.02, 1.2 and 1.09, and -0.01 and -0.66, respectively. The glycolytic pathway is net H+ releasing, regardless of lactate production, which consumes 1 H+. For glycolysis fueled by glycogen and ending in either pyruvate or lactate, H+ coefficients for pH 6.0 and 7.0 were -3.97 and -2.01 (pyruvate, and -1.96 and -0.01 (lactate, respectively. When starting with glucose, the same conditions result in H+ coefficients of -3.98 and -2.67, and -1.97 and -0.67, respectively. The most H+ releasing reaction of glycolysis is the glyceraldehyde-3-phosphate dehydrogenase reaction, with H+ coefficients for pH 6.0 and 7.0 of -1.58 and -0.76, respectively. Incomplete flux of substrate through glycolysis would increase net H+ release due to the absence of the pyruvate kinase and lactate dehydrogenase reactions, which collectively result in H+ coefficients for pH 6.0 and 7.0 of 1.35 and 1.88, respectively. The data presented provide an extensive reference source for academics and researchers to accurately profile the balance of protons for all metabolites and reactions of non

  11. Maximising the commercial value of wind energy through forecasting

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2000-07-01

    The aim of this project, initiated by the DTI, was to advise the electricity industry on the possibility of using weather forecasting to improve the commercial position of both inland and off-shore wind farms under the New Electricity Trading Arrangements (NETA) and to develop appropriate strategies for the use of forecasting. The work has clearly shown that, by using forecasting, wind generators can make money on the Short-Term Power Exchange, increasing their revenue over and above that achieved in the cash-out market. For inland sites, the average annual increased earnings are estimated around 5.8%, rising to 7.5% off-shore. The forecast value methodology developed by the Meteorological Office during the project has proven to be a valuable tool for analysing wind farm trading under NETA. The methodology has the potential to be used by wind farm operators and suppliers wishing to actively trade wind on the Short-Term Power Exchange. It is recommended that further verification of the methodology and development for active use is required. Specifically, a lack of 'true' off-shore wind data has been identified. It appears that off-shore wind farms stand to gain most from forecasting and the report calls for off-shore wind observation data to be made available to allow better verification of the off-shore forecasting models to be undertaken. (author)

  12. Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

    DEFF Research Database (Denmark)

    Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen

    2010-01-01

    , and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...

  13. Investment, firm value, and risk for a system operator balancing energy grids

    International Nuclear Information System (INIS)

    Dockner, Engelbert J.; Kucsera, Dénes; Rammerstorfer, Margarethe

    2013-01-01

    With the liberalization of energy markets integrated energy companies have separated into entities that specialize in production and/or transmission of energy. Transmission of energy requires balancing the grid to guarantee system security, which is performed by the (independent) system operator (SO). When the SO faces stochastic demand, grid balancing has sizeable consequences on current and future profits, and hence, on firm value and firm risk. We explore these value and risk consequences with and without an investment option to expand transmission capacity. We show that firm value consists of the value of the transmission capacity in place plus the value of a short put and a short call option that are the result of the SO's balancing actions. Firm risk without investment option is non-linear and determined by the short option positions. It is decreasing with increasing energy demand. The existence of an option to expand transmission capacity increases firm value and firm risk. - Highlights: ► Grid balancing under stochastic demand affect current and future revenues, and firm value and firm risk. ► Balancing firm value consists of the value of the transmission capacity plus the value of a short strangle. ► Firm risk without investment option is determined by the short strangle and decreasing with increasing energy demand. ► The existence of an expansion option implies that transmission capacity increases firm value and firm risk

  14. Optimizing the Binding Energy of Hydrogen on Nanostructured Carbon Materials through Structure Control and Chemical Doping

    Energy Technology Data Exchange (ETDEWEB)

    Jie Liu

    2011-02-01

    The DOE Hydrogen Sorption Center of Excellence (HSCoE) was formed in 2005 to develop materials for hydrogen storage systems to be used in light-duty vehicles. The HSCoE and two related centers of excellence were created as follow-on activities to the DOE Office of Energy Efficiency and Renewable Energy’s (EERE’s) Hydrogen Storage Grand Challenge Solicitation issued in FY 2003. The Hydrogen Sorption Center of Excellence (HSCoE) focuses on developing high-capacity sorbents with the goal to operate at temperatures and pressures approaching ambient and be efficiently and quickly charged in the tank with minimal energy requirements and penalties to the hydrogen fuel infrastructure. The work was directed at overcoming barriers to achieving DOE system goals and identifying pathways to meet the hydrogen storage system targets. To ensure that the development activities were performed as efficiently as possible, the HSCoE formed complementary, focused development clusters based on the following four sorption-based hydrogen storage mechanisms: 1. Physisorption on high specific surface area and nominally single element materials 2. Enhanced H2 binding in Substituted/heterogeneous materials 3. Strong and/or multiple H2 binding from coordinated but electronically unsatruated metal centers 4. Weak Chemisorption/Spillover. As a member of the team, our group at Duke studied the synthesis of various carbon-based materials, including carbon nanotubes and microporous carbon materials with controlled porosity. We worked closely with other team members to study the effect of pore size on the binding energy of hydrogen to the carbon –based materials. Our initial project focus was on the synthesis and purification of small diameter, single-walled carbon nanotubes (SWNTs) with well-controlled diameters for the study of their hydrogen storage properties as a function of diameters. We developed a chemical vapor deposition method that synthesized gram quantities of carbon nanotubes with

  15. Term value/band-gap energy correlations for solid rare gas excitons

    International Nuclear Information System (INIS)

    Anon.

    1987-01-01

    Term value/ionization energy correlation algorithms have proven to be of considerable utility in the assignment of atomic and molecular Rydberg states. Many examples of empirical term value/ionization energy correlations are known for diverse classes of atoms and molecules. The purpose of this paper is to demonstrate that similar correlations are also obtained for excitons in rare gas solids

  16. Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

    Science.gov (United States)

    Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

    2018-05-01

    We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on highly correlated CCSD(T) coupled cluster calculations. Basis set convergence towards the complete basis set limit as well as the role of the 1s core electron correlation are carefully examined. Our CCSD(T) data for binding energies of Be7 - 12 clusters serve as a benchmark for performance assessment of several density functional theory (DFT) methods frequently used in beryllium cluster chemistry. We observe that, from Be10 clusters on, the deviation from CCSD(T) benchmarks is stable with respect to size, and fluctuating within 0.02 eV error bar for most examined functionals. This opens up the possibility of scaling the DFT binding energies for large Be clusters using CCSD(T) benchmark values for smaller clusters. We also tried to find analogies between the performance of DFT functionals for Be clusters and for the valence-isoelectronic Mg clusters investigated recently in Truhlar's group. We conclude that it is difficult to find DFT functionals that perform reasonably well for both beryllium and magnesium clusters. Out of 12 functionals examined, only the M06-2X functional gives reasonably accurate and balanced binding energies for both Be and Mg clusters.

  17. Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field

  18. Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco); Specials Mathematics, CPGE Kénitra, Chakib Arsalane Street, Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco)

    2013-07-15

    Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field.

  19. Selective binding of pyrene in subdomain IB of human serum albumin: Combining energy transfer spectroscopy and molecular modelling to understand protein binding flexibility

    Science.gov (United States)

    Ling, Irene; Taha, Mohamed; Al-Sharji, Nada A.; Abou-Zied, Osama K.

    2018-04-01

    The ability of human serum albumin (HSA) to bind medium-sized hydrophobic molecules is important for the distribution, metabolism, and efficacy of many drugs. Herein, the interaction between pyrene, a hydrophobic fluorescent probe, and HSA was thoroughly investigated using steady-state and time-resolved fluorescence techniques, ligand docking, and molecular dynamics (MD) simulations. A slight quenching of the fluorescence signal from Trp214 (the sole tryptophan residue in the protein) in the presence of pyrene was used to determine the ligand binding site in the protein, using Förster's resonance energy transfer (FRET) theory. The estimated FRET apparent distance between pyrene and Trp214 was 27 Å, which was closely reproduced by the docking analysis (29 Å) and MD simulation (32 Å). The highest affinity site for pyrene was found to be in subdomain IB from the docking results. The calculated equilibrium structure of the complex using MD simulation shows that the ligand is largely stabilized by hydrophobic interaction with Phe165, Phe127, and the nonpolar moieties of Tyr138 and Tyr161. The fluorescence vibronic peak ratio I1/I3 of bound pyrene inside HSA indicates the presence of polar effect in the local environment of pyrene which is less than that of free pyrene in buffer. This was clarified by the MD simulation results in which an average of 5.7 water molecules were found within 0.5 nm of pyrene in the binding site. Comparing the fluorescence signals and lifetimes of pyrene inside HSA to that free in buffer, the high tendency of pyrene to form dimer was almost completely suppressed inside HSA, indicating a high selectivity of the binding pocket toward pyrene monomer. The current results emphasize the ability of HSA, as a major carrier of several drugs and ligands in blood, to bind hydrophobic molecules in cavities other than subdomain IIA which is known to bind most hydrophobic drugs. This ability stems from the nature of the amino acids forming the binding

  20. Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface.

    Science.gov (United States)

    Rybolt, Thomas R; Bivona, Kevin T; Thomas, Howard E; O'Dell, Casey M

    2009-10-01

    Gas-solid chromatography was used to determine B(2s) (gas-solid virial coefficient) values for eight molecular adsorbates interacting with a carbon powder (Carbopack B, Supelco). B(2s) values were determined by multiple size variant injections within the temperature range of 313-553 K. The molecular adsorbates included: carbon dioxide (CO(2)); tetrafluoromethane (CF(4)); hexafluoroethane (C(2)F(6)); 1,1-difluoroethane (C(2)H(4)F(2)); 1-chloro-1,1-difluoroethane (C(2)H(3)ClF(2)); dichlorodifluoromethane (CCl(2)F(2)); trichlorofluoromethane (CCl(3)F); and 1,1,1-trichloroethane (C(2)H(3)Cl(3)). Two of these molecules are of special interest because they are "super greenhouse gases". The global warming potential, GWP, for CF(4) is 6500 and for C(2)F(6) is 9200 relative to the reference value of 1 for CO(2). The GWP index considers both radiative blocking and molecular lifetime. For these and other industrial greenhouse gases, adsorptive trapping on a carbonaceous solid, which depends on molecule-surface binding energy, could avoid atmospheric release. The temperature variations of the gas-solid virial coefficients in conjunction with van't Hoff plots were used to find the experimental adsorption energy or binding energy values (E(*)) for each adsorbate. A molecular mechanics based, rough-surface model was used to calculate the molecule-surface binding energy (Ecal(*)) using augmented MM2 parameters. The surface model consisted of parallel graphene layers with two separated nanostructures each containing 17 benzene rings arranged in linear strips. The separation of the parallel nanostructures had been optimized in a prior study to appropriately represent molecule-surface interactions for Carbopack B. Linear regressions of E(*) versus Ecal(*) for the current data set of eight molecules and the same surface model gave E(*)=0.926 Ecal(*) and r(2)=0.956. A combined set of the current and prior Carbopack B adsorbates studied (linear alkanes, branched alkanes, cyclic alkanes

  1. Role of codeposited impurities during growth. II. Dependence of morphology on binding and barrier energies

    Science.gov (United States)

    Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.; Pimpinelli, A.; Einstein, T. L.

    2011-01-01

    In an accompanying article we showed that surface morphologies obtained through codeposition of a small quantity (2%) of impurities with Cu during growth (step-flow mode, θ = 40 ML) significantly depends on the lateral nearest-neighbor binding energy (ENN) to Cu adatom and the diffusion barrier (Ed) of the impurity atom on Cu(0 0 1). Based on these two energy parameters, ENN and Ed, we classify impurity atoms into four sets. We study island nucleation and growth in the presence of codeposited impurities from different sets in the submonolayer (θ⩽ 0.7 ML) regime. Similar to growth in the step-flow mode, we find different nucleation and growth behavior for impurities from different sets. We characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.

  2. Beyond cost-of-energy, the value-of-energy metric and value-centric approaches to design, operations, and maintenance of wind turbines

    Science.gov (United States)

    Fernandes, Kevin

    This thesis is oriented toward developers, owners, operators and investors of renewable energy projects. With increasing demand of renewables, our energy dependence comes down to reducing costs associated with this sector so as to compete with the existing sources. One way of valuing investment potential is to determine and then compare the overall value derived by investing in a particular project. Several engineering and financial levers, one of which is operation and maintenance, affect this value. This thesis provides a useful visual aid to owners and operators by which they can operate and maintain their wind farm so as to achieve maximum value throughout its lifetime. All the necessary components that go into developing a business model of a wind farm project will be discussed. Finally, this tool is valid within the assumptions that are explicitly stated. Real world data and trends are used to provide a practical approach to the optimization.

  3. Hydrostatic pressure and conduction band non-parabolicity effects on the impurity binding energy in a spherical quantum dot

    International Nuclear Information System (INIS)

    Sivakami, A.; Mahendran, M.

    2010-01-01

    The binding energy of a shallow hydrogenic impurity in a spherical quantum dot under hydrostatic pressure with square well potential is calculated using a variational approach within the effective mass approximation. The effect of conduction band non-parabolicity on these energies is also estimated. The binding energy is computed for GaAs spherical quantum dot as a function of dot size, hydrostatic pressure both in the presence and absence of the band non-parabolicity effect. Our results show that (i) the hydrostatic pressure increases the impurity binding energy when dot radius increases for a given pressure, (ii) the hydrostatic pressure with the band non-parabolicity effect effectively increases the binding energy such that the variation is large for smaller dots and (iii) the maximum contribution by the non-parabolicity effect is about 15% for narrow dots. Our results are in good agreement with Perez-Merchancano et al. [J. Phys. Condens. Matter 19 (2007) 026225] who have not considered the conduction band non-parabolicity effect.

  4. Rearrangements under confinement lead to increased binding energy of Synaptotagmin-1 with anionic membranes in Mg2+ and Ca2.

    Science.gov (United States)

    Gruget, Clémence; Coleman, Jeff; Bello, Oscar; Krishnakumar, Shyam S; Perez, Eric; Rothman, James E; Pincet, Frederic; Donaldson, Stephen H

    2018-05-01

    Synaptotagmin-1 (Syt1) is the primary calcium sensor (Ca 2+ ) that mediates neurotransmitter release at the synapse. The tandem C2 domains (C2A and C2B) of Syt1 exhibit functionally critical, Ca 2+ -dependent interactions with the plasma membrane. With the surface forces apparatus, we directly measure the binding energy of membrane-anchored Syt1 to an anionic membrane and find that Syt1 binds with ~6 k B T in EGTA, ~10 k B T in Mg 2+ and ~18 k B T in Ca 2+ . Molecular rearrangements measured during confinement are more prevalent in Ca 2+ and Mg 2+ and suggest that Syt1 initially binds through C2B, then reorients the C2 domains into the preferred binding configuration. These results provide energetic and mechanistic details of the Syt1 Ca 2+ -activation process in synaptic transmission. © 2018 Federation of European Biochemical Societies.

  5. Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method.

    Directory of Open Access Journals (Sweden)

    Marharyta Petukh

    2015-07-01

    Full Text Available A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based component, and an additional set of statistical terms delivered from statistical investigation of physico-chemical properties of protein complexes. While the approach is rigid body approach and does not explicitly consider plausible conformational changes caused by the binding, the effect of conformational changes, including changes away from binding interface, on electrostatics are mimicked with amino acid specific dielectric constants. This provides significant improvement of SAAMBE predictions as indicated by better match against experimentally determined binding free energy changes over 1300 mutations in 43 proteins. The final benchmarking resulted in a very good agreement with experimental data (correlation coefficient 0.624 while the algorithm being fast enough to allow for large-scale calculations (the average time is less than a minute per mutation.

  6. A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

    International Nuclear Information System (INIS)

    Schmidt, Tobias; Kümmel, Stephan; Kraisler, Eli; Makmal, Adi; Kronik, Leeor

    2014-01-01

    We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest

  7. Direct determination of monolayer MoS2 and WSe2 exciton binding energies on insulating and metallic substrates

    KAUST Repository

    Park, Soohyung; Mutz, Niklas; Schultz, Thorsten; Blumstengel, Sylke; Han, Ali; Aljarb, Areej; Li, Lain-Jong; List-Kratochvil, Emil J W; Amsalem, Patrick; Koch, Norbert

    2018-01-01

    Understanding the excitonic nature of excited states in two-dimensional (2D) transition-metal dichalcogenides (TMDCs) is of key importance to make use of their optical and charge transport properties in optoelectronic applications. We contribute to this by the direct experimental determination of the exciton binding energy (E b,exc) of monolayer MoS2 and WSe2 on two fundamentally different substrates, i.e. the insulator sapphire and the metal gold. By combining angle-resolved direct and inverse photoelectron spectroscopy we measure the electronic band gap (E g), and by reflectance measurements the optical excitonic band gap (E exc). The difference of these two energies is E b,exc. The values of E g and E b,exc are 2.11 eV and 240 meV for MoS2 on sapphire, and 1.89 eV and 240 meV for WSe2 on sapphire. On Au E b,exc is decreased to 90 meV and 140 meV for MoS2 and WSe2, respectively. The significant E b,exc reduction is primarily due to a reduction of E g resulting from enhanced screening by the metal, while E exc is barely decreased for the metal support. Energy level diagrams determined at the K-point of the 2D TMDCs Brillouin zone show that MoS2 has more p-type character on Au as compared to sapphire, while WSe2 appears close to intrinsic on both. These results demonstrate that the impact of the dielectric environment of 2D TMDCs is more pronounced for individual charge carriers than for a correlated electron–hole pair, i.e. the exciton. A proper dielectric surrounding design for such 2D semiconductors can therefore be used to facilitate superior optoelectronic device function.

  8. Direct determination of monolayer MoS2 and WSe2 exciton binding energies on insulating and metallic substrates

    KAUST Repository

    Park, Soohyung

    2018-01-03

    Understanding the excitonic nature of excited states in two-dimensional (2D) transition-metal dichalcogenides (TMDCs) is of key importance to make use of their optical and charge transport properties in optoelectronic applications. We contribute to this by the direct experimental determination of the exciton binding energy (E b,exc) of monolayer MoS2 and WSe2 on two fundamentally different substrates, i.e. the insulator sapphire and the metal gold. By combining angle-resolved direct and inverse photoelectron spectroscopy we measure the electronic band gap (E g), and by reflectance measurements the optical excitonic band gap (E exc). The difference of these two energies is E b,exc. The values of E g and E b,exc are 2.11 eV and 240 meV for MoS2 on sapphire, and 1.89 eV and 240 meV for WSe2 on sapphire. On Au E b,exc is decreased to 90 meV and 140 meV for MoS2 and WSe2, respectively. The significant E b,exc reduction is primarily due to a reduction of E g resulting from enhanced screening by the metal, while E exc is barely decreased for the metal support. Energy level diagrams determined at the K-point of the 2D TMDCs Brillouin zone show that MoS2 has more p-type character on Au as compared to sapphire, while WSe2 appears close to intrinsic on both. These results demonstrate that the impact of the dielectric environment of 2D TMDCs is more pronounced for individual charge carriers than for a correlated electron–hole pair, i.e. the exciton. A proper dielectric surrounding design for such 2D semiconductors can therefore be used to facilitate superior optoelectronic device function.

  9. Direct determination of monolayer MoS2 and WSe2 exciton binding energies on insulating and metallic substrates

    Science.gov (United States)

    Park, Soohyung; Mutz, Niklas; Schultz, Thorsten; Blumstengel, Sylke; Han, Ali; Aljarb, Areej; Li, Lain-Jong; List-Kratochvil, Emil J. W.; Amsalem, Patrick; Koch, Norbert

    2018-04-01

    Understanding the excitonic nature of excited states in two-dimensional (2D) transition-metal dichalcogenides (TMDCs) is of key importance to make use of their optical and charge transport properties in optoelectronic applications. We contribute to this by the direct experimental determination of the exciton binding energy (E b,exc) of monolayer MoS2 and WSe2 on two fundamentally different substrates, i.e. the insulator sapphire and the metal gold. By combining angle-resolved direct and inverse photoelectron spectroscopy we measure the electronic band gap (E g), and by reflectance measurements the optical excitonic band gap (E exc). The difference of these two energies is E b,exc. The values of E g and E b,exc are 2.11 eV and 240 meV for MoS2 on sapphire, and 1.89 eV and 240 meV for WSe2 on sapphire. On Au E b,exc is decreased to 90 meV and 140 meV for MoS2 and WSe2, respectively. The significant E b,exc reduction is primarily due to a reduction of E g resulting from enhanced screening by the metal, while E exc is barely decreased for the metal support. Energy level diagrams determined at the K-point of the 2D TMDCs Brillouin zone show that MoS2 has more p-type character on Au as compared to sapphire, while WSe2 appears close to intrinsic on both. These results demonstrate that the impact of the dielectric environment of 2D TMDCs is more pronounced for individual charge carriers than for a correlated electron-hole pair, i.e. the exciton. A proper dielectric surrounding design for such 2D semiconductors can therefore be used to facilitate superior optoelectronic device function.

  10. Environment and energy in Iceland: A comparative analysis of values and impacts

    International Nuclear Information System (INIS)

    Thorhallsdottir, Thora Ellen

    2007-01-01

    Within an Icelandic framework plan for energy, environmental values and impacts were estimated in multicriteria analyses for 19 hydroelectric and 22 geothermal developments. Four natural environment classes were defined (geology + hydrology, species, ecosystems + soils, landscape + wilderness) with cultural heritage as the fifth class. Values and impacts were assessed through 6 agglomerated attributes: richness/diversity, rarity, size/continuity/pristineness, information/symbolic value, international responsibility and visual value. The project offers a unique opportunity for comparing environmental values and impacts within a large sample of sites and energy alternatives treated within a common methodological framework. Total values were higher in hydroelectric than in geothermal areas. Hydroelectric areas scored high for cultural heritage (particularly in rarity and information value), landscape and wilderness. Geothermal areas had high bedrock and hydrological diversity and information values, and a high landscape visual value but little cultural heritage. High values were correlated among some classes of the natural environment, all of which are likely to reflect functional relationships. In contrast, cultural heritage values were not related to natural environment values. Overall, landscape and wilderness had the highest mean value and were also most affected by energy development. Over 40% of the hydroelectric development had a predicted mean impact value of > 4 (out of a maximum of 10), compared with 10% of the geothermal projects. Excluding two outsized hydropower options, there was a significant correlation between plant capacity and impact on geology and hydrology but not with other environmental variables

  11. [Caloric value and energy allocation of Chloris virgata in northeast grassland].

    Science.gov (United States)

    Guo, J; Wang, R; Wang, W

    2001-06-01

    The rules of seasonal changes in caloric values of individual plant, stem, and leaves of Chloris virgata were similar, which had two peak values from early July to early August, and then decreased gradually. Those of inflorescence assumed U shape, and had two peak values in early August and middle September, respectively. The seasonal changes in caloric values of dead standing were irregular, and the maximum value was appeared in early August. The seasonal changes in existent energy value of the aboveground parts in Chloris virgata population presented double peak curve. The two peak values were appeared in early August and early September respectively, and the maximum value was 7381.27 kJ.m-2 in early September. The energy allocation in different seasons was leaf > stem in early July, stem > leaf > dead standing in middle July, stem > leaf > inflorescence > dead standing in August, stem > inflorescence > leaf > dead standing in early September, and stem > inflorescence > dead standing > leaf in middle September. The vertical structure of energy in the aboveground parts was that the energy value gradually increased from the earth's surface to 20 cm high, and then decreased. The maximum value, which accounted for 25.75% of energy in the aboveground parts, was appeared in the layer of 10-20 cm high. In the underground parts, the energy value progressively decreased with the increase of depth, and the maximum value, which accounted for 74.21% of energy in the underground parts, was appeared in the layer of 0-10 cm depth.

  12. Social values and solar energy policy: the policy maker and the advocate

    Energy Technology Data Exchange (ETDEWEB)

    Shama, A.; Jacobs, K.

    1980-07-01

    Solar energy policy makers and advocates have significantly different hierarchies (clusters) of values upon which they evaluate the adoption of solar technologies. Content analysis, which examines the frequency with which policy makers identify different types of values, indicates that they hold economic values to be of primary importance. Environmental, social, and national security values are also substantial elements of the policy makers' value clusters associated with solar energy. This finding is confirmed by a qualitative analysis of policy makers' values. Advocates, on the other hand, assign almost equal weights (33%) to economic values and social values, slightly less weight to environmental values, and significant attention to ethical and security values as well. These results of frequency analysis are made somewhat more complicated by a qualitative interpretation of the advocates' positions. As part of their more holistic approach, several of the advocates indicated that all values discussed by them are instrumental toward achieving higher-order, ethical and environmental values. In addition, our preliminary investigation indicates that neither group is entirely homogeneous. Testing this and other propositions, as well as obtaining a similar picture of the values which the public associates with solar energy, are topics of future research.

  13. A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations.

    Science.gov (United States)

    Abel, Robert; Wang, Lingle; Mobley, David L; Friesner, Richard A

    2017-01-01

    Protein-ligand binding is among the most fundamental phenomena underlying all molecular biology, and a greater ability to more accurately and robustly predict the binding free energy of a small molecule ligand for its cognate protein is expected to have vast consequences for improving the efficiency of pharmaceutical drug discovery. We briefly reviewed a number of scientific and technical advances that have enabled alchemical free energy calculations to recently emerge as a preferred approach, and critically considered proper validation and effective use of these techniques. In particular, we characterized a selection bias effect which may be important in prospective free energy calculations, and introduced a strategy to improve the accuracy of the free energy predictions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  14. Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials

    NARCIS (Netherlands)

    Krishna, R.; van Baten, J.M.

    2012-01-01

    The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based

  15. Effect of non-parabolicity on the binding energy of a hydrogenic donor in quantum well with a magnetic field

    International Nuclear Information System (INIS)

    Jayakumar, K.; Balasubramanian, S.; Tomak, M.

    1985-08-01

    A hydrogenic donor in a quantum well in the presence of a magnetic field perpendicular to the barrier is considered in the effective mass approximation. The non-parabolicity of the subband is included in the Hamiltonian by an energy-dependent effective mass. The donor binding energy is calculated variationally for different well widths and the effect of non-parabolicity is discussed in the light of recent experimental results. (author)

  16. Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.

    Science.gov (United States)

    Dolenc, Jožica; Riniker, Sereina; Gaspari, Roberto; Daura, Xavier; van Gunsteren, Wilfred F

    2011-08-01

    Docking algorithms for computer-aided drug discovery and design often ignore or restrain the flexibility of the receptor, which may lead to a loss of accuracy of the relative free enthalpies of binding. In order to evaluate the contribution of receptor flexibility to relative binding free enthalpies, two host-guest systems have been examined: inclusion complexes of α-cyclodextrin (αCD) with 1-chlorobenzene (ClBn), 1-bromobenzene (BrBn) and toluene (MeBn), and complexes of DNA with the minor-groove binding ligands netropsin (Net) and distamycin (Dist). Molecular dynamics simulations and free energy calculations reveal that restraining of the flexibility of the receptor can have a significant influence on the estimated relative ligand-receptor binding affinities as well as on the predicted structures of the biomolecular complexes. The influence is particularly pronounced in the case of flexible receptors such as DNA, where a 50% contribution of DNA flexibility towards the relative ligand-DNA binding affinities is observed. The differences in the free enthalpy of binding do not arise only from the changes in ligand-DNA interactions but also from changes in ligand-solvent interactions as well as from the loss of DNA configurational entropy upon restraining.

  17. Asymptotic theory of charge exchange for relativistic velocities and binding energies

    International Nuclear Information System (INIS)

    Demkov, Yu.N.; Ostrovskij, V.N.; Shevchenko, S.I.

    1983-01-01

    The asymptotic theory of charge exchange (ATCE) at a large shock parameter rho is applied to the case of relativistic velocities and binding energies. The charge exchange reaction (1+e)+2 → 1+(e+2), when an electron from the bound 1Ssub(1/2) state on one particle transforms to the 1Ssub(1/2) state on the other, is considered. Oasic features of the method are as follows: 1) the representation of the transition amplitude in the form of multidimensional integral over some hypersurface; 2) the use of the saddle-point method for calculating necessary multidimensional integrals; 3) the refinement of wave functions as compared with the case of the absence of the interaction. The ATCE (at rho → infinity) makes it possible to obtain analytical results whose accuracy is determined solely with the shock parameter rho. A basic term of charge exchange amplitude asymptotics for 1Ssub(1/2) → 1Ssub(1/2) transitions has been calculated. It is possible to consider the ATCE as a peculiar reference with which theoretical and experimental results can be compared as well as to use the ATCE as boundary conditions during numerical calculations

  18. Electron momentum distributions and binding energies for the valence orbitals of hydrogen bromide and hydrogen iodide

    International Nuclear Information System (INIS)

    Brion, C.E.; McCarthy, I.E.; Suzuki, I.H.; Weigold, E.; Williams, G.R.J.; Bedford, K.L.; Kunz, A.B.; Weidman, R.

    1981-12-01

    The electron binding energy spectra and momentum distributions have been obtained for the valence orbitals of HBr and HI using noncoplanar symmetric electron coincidence spectroscopy at 1200eV. The weakly bonding inner valence ns orbitals, which have not been previously observed, have their spectroscopic (pole) strength severely split among a number of ion states. For HBr the strength of the main inner valence (ns) transition is 0.42 0.03 whereas for HI it is 0.37 0.04, in close agreement with that observed for the valence s orbitals of the corresponding isoelectronic inert gas atoms. The spectroscopic strength for the two outermost orbitals is found to be close to unity, in agreement with many body Green's function calculations. The measured momentum distributions are compared with several spherically averaged MO momentum distributions, as well as (for HBr) with a Green's function calculation of the generalized overlap amplitude (GOA). The GOA momentum distributions are in excellent agreement with the HBr data, both in shape and relative magnitude. Not all of the MO momentum distributions are in reasonable agreement with the data. Comparison is also made with the calculated momentum distributions for Kr, Br, Xe and I

  19. Impact of energy efficiency measures on the economic value of buildings

    International Nuclear Information System (INIS)

    Popescu, Daniela; Bienert, Sven; Schuetzenhofer, Christian; Boazu, Rodica

    2012-01-01

    Highlights: → Market driven reasons can strengthen implementation of energy policies in buildings. → Methods that quantify the added value due to energy performance are developed. → Recommendations on how they can be incorporated in the financial analysis are presented. → Case studies on some existing condominiums from Romania are analyzed. → The market sensitivity to energy efficiency measures is also in the focus. -- Abstract: A main objective of energy policies is to make all levels of the society, from governments to citizen, interested in increasing the energy efficiency of buildings. One of the most important barriers in implementation of energy policies is that the cost of potential energy savings, typically considered being the only financial benefit, does not sufficiently motivate investments. The target is therefore to identify further possible drivers pushing positive reaction according to energy saving action. The paper discusses whether a market-based instrument, capturing the increase of the economic value of energy efficient buildings, can be also used. Methods that quantify the added value due to energy performance, including recommendations on how they can be incorporated in the financial analysis of investments in weatherization, are developed. By applying the proposed methods, the payback period of investments in energy efficiency measures depends on two factors: potential energy savings and the added value to the property. Case studies on some existing condominiums from Romania are analyzed and provide evidence to the research question. The market sensitivity to energy efficiency measures, the possibility of an intangible added value as well as the impact to financial investment decisions is subsequently in the focus.

  20. Enhancing shareholder value: Making a more compelling energy efficiency case to industry by quantifying non-energy benefits

    International Nuclear Information System (INIS)

    Pye, M.; McKane, A.

    1999-01-01

    This paper describes a more compelling case for industry to promote the non-energy benefits of energy efficiency investments. They do this in two ways to actively appeal to chief executive officers' (CEOs') and chief financial officers' (CFOs') primary responsibility: to enhance shareholder value. First, they describe the use of a project-by-project corporate financial analysis approach to quantify a broader range of productivity benefits that stem from investments in energy-efficient technologies, including waste reduction and pollution prevention. Second, and perhaps just as important, they present such information in corporate financial terms. These standard, widely accepted analysis procedures are more credible to industry than the economic modeling done in the past because they are structured in the same way corporate financial analysts perform discounted cashflow investment analyses on individual projects. Case studies including such financial analyses, which quantify both energy and non-energy benefits from investments in energy-efficient technologies, are presented. Experience shows that energy efficiency projects' non-energy benefits often exceed the value of energy savings, so energy savings should be viewed more correctly as part of the total benefits, rather than the focus of the results. Quantifying the total benefits of energy efficiency projects helps companies understand the financial opportunities of investments in energy-efficient technologies. Making a case for investing in energy-efficient technologies based on energy savings alone has not always proven successful. Evidence suggests, however, that industrial decision makers will understand energy efficiency investments as part of a broader set of parameters that affect company productivity and profitability

  1. Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3-

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Xantheas, Sotiris S.

    2011-04-29

    We report the first direct photodetachment photoelectron spectroscopy of HCO3 in the gas phase under low temperature conditions. The observed photoelectron spectra are complicated due to excitations of manifolds in both vibrational and electronic states. A long and single vibrational progression with a frequency of 530 ± 20 cm-1 is partially resolved in the threshold of the T=20 K, 266 nm spectrum. The adiabatic electron detachment energy (ADE) of HCO3, or in other words the electron affinity (EA) of neutral HCO3, is experimentally determined from the (0-0) transition to be 3.680 ± 0.015 eV. High-level ab initio calculations at the CCSD(T) level of theory produce an anharmonic frequency of 546 cm-1 for HCO3 and a value of 3.62 eV for the (0,0) transition, both in excellent agreement with the experimentally determined values.

  2. Hartree-Fock calculation of nuclear binding energy of sodium isotopes

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.

    1975-01-01

    Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

  3. Changes in the Zero-Point Energy of the Protons as the Source of the Binding Energy of Water to A-Phase DNA

    International Nuclear Information System (INIS)

    Reiter, G. F.; Senesi, R.; Mayers, J.

    2010-01-01

    The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6 water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Angst .

  4. Changes in the zero-point energy of the protons as the source of the binding energy of water to A-phase DNA.

    Science.gov (United States)

    Reiter, G F; Senesi, R; Mayers, J

    2010-10-01

    The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6  water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Å.

  5. Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method

    NARCIS (Netherlands)

    Stjernschantz, E.M.; Marelius, J.; Medina, C.; Jacobsson, M.; Vermeulen, N.P.E.; Oostenbrink, C.

    2006-01-01

    An extensive evaluation of the linear interaction energy (LIE) method for the prediction of binding affinity of docked compounds has been performed, with an emphasis on its applicability in lead optimization. An automated setup is presented, which allows for the use of the method in an industrial

  6. Generating Community, Generating Justice? The production and circulation of value in community energy initiatives

    Directory of Open Access Journals (Sweden)

    Taylor Chase Dotson

    2016-12-01

    Full Text Available In this paper, we explore the potentialities and interconnections between existing and hypothetical community energy systems and the concept of generative justice. New York State’s more recent official energy plan, for instance, includes provisions for community-scale microgrids, and several European nations offer significant financial support to citizens interested in building micro and intermediate-scale renewable energy systems. Such efforts and technologies appear to promise some degree of generative justice, returning much of the value generated by distributed renewable energy back to the community producing it. However, most currently conceived and implemented community energy systems recirculate value in very narrow and limited ways. Building upon an analysis of New York energy policy and on-the-ground cases, we explore community energy’s potential. What kinds of value are being generated by community energy systems and for whom? How could such efforts be more generative of justice across a broad range of values, not just electrons and dollars? Through the attempt to broaden thinking not only about community energy systems but also the concept of generative justice, we connect technological and organizational configurations of community energy systems and the forms of value they have the potential to generate: including, the production of grassroots energy and organizational expertise, the capacity for local and personal autonomy in energy planning and decision-making, and the enhancement of an affective sense and embodied experience of community. Finally, we examine some of the barriers to realizing more generatively just community energy systems. 

  7. Subsite binding energies of an exo-polygalacturonase using isothermal titration calorimetry

    Science.gov (United States)

    Thermodynamic parameters for binding of a series of galacturonic acid oligomers to an exo-polygalacturonase, RPG16 from Rhizopus oryzae, were determined by isothermal titration calorimetry. Binding of oligomers varying in chain length from two to five galacturonic acid residues is an exothermic proc...

  8. Quasiparticle Lagrangian for the binding energies and self-consistent fields of nuclei in the Fermi-liquid approach

    International Nuclear Information System (INIS)

    Sapershtein, E.E.; Khodel', V.A.

    1981-01-01

    The problem of calculating the binding energy and self-consistent field of a nucleus in terms of the effective interaction of quasiparticles at the Fermi surface is solved. It is shown that for this one can go over from the system of N Fermi particles to a system of N interacting quasiparticles described by an effective quasiparticle Lagrangian L/sub q/. It is shown that the corresponding quasiparticle energy is equal to the ground-state energy of the system. The connection between the parameters of the effective Lagrangian and the constants of the quasiparticle interaction introduced in the theory of finite Fermi systems is established

  9. Triple Value System Dynamics Modeling to Help Stakeholders Engage with Food-Energy-Water Problems

    Science.gov (United States)

    Triple Value (3V) Community scoping projects and Triple Value Simulation (3VS) models help decision makers and stakeholders apply systems-analysis methodology to complex problems related to food production, water quality, and energy use. 3VS models are decision support tools that...

  10. Ninth Graders' Energy Balance Knowledge and Physical Activity Behavior: An Expectancy-Value Perspective

    Science.gov (United States)

    Chen, Senlin; Chen, Ang

    2012-01-01

    Expectancy beliefs and task values are two essential motivators in physical education. This study was designed to identify the relation between the expectancy-value constructs (Eccles & Wigfield, 1995) and high school students' physical activity behavior as associated with their energy balance knowledge. High school students (N = 195) in two…

  11. Multi-energy spectral CT: adding value in emergency body imaging.

    Science.gov (United States)

    Punjabi, Gopal V

    2018-04-01

    Most vendors offer scanners capable of dual- or multi-energy computed tomography (CT) imaging. Advantages of multi-energy CT scanning include superior tissue characterization, detection of subtle iodine uptake differences, and opportunities to reduce contrast dose. However, utilization of this technology in the emergency department (ED) remains low. The purpose of this pictorial essay is to illustrate the value of multi-energy CT scanning in emergency body imaging.

  12. The value of domestic building energy efficiency — evidence from Ireland

    International Nuclear Information System (INIS)

    Hyland, Marie; Lyons, Ronan C.; Lyons, Seán

    2013-01-01

    Following the transposition of the EU Energy Performance of Buildings Directive into Irish law, all properties offered for sale or to let in Ireland are obliged to have an energy efficiency rating. This paper analyses the effect of energy efficiency ratings on the sale and rental prices of properties in the Republic of Ireland. Using the Heckman selection technique we model the decision to advertise the energy efficiency rating of a property and the effect of energy efficiency ratings on property values. Our results show that energy efficiency has a positive effect on both the sales and rental prices of properties, and that the effect is significantly stronger in the sales segment of the property market. We also analyse the effect of energy efficiency across different market conditions and we find that the effect of the energy rating is generally stronger where market conditions are worse. - Highlights: • We estimate the effect of energy efficiency on property sale and rental prices. • We examine how this effect varies according to market conditions. • Energy efficiency has a significant, positive effect on property values. • The premium is greater for property sales compared to rentals. • The premium for energy efficiency is greater when market conditions are worse

  13. Energy Value Housing Award Guide: How to Build and Profit with Energy Efficiency in New Home Construction

    Energy Technology Data Exchange (ETDEWEB)

    Sikora, J. L.

    2001-06-01

    As concern over the environment grows, builders have the potential to fulfill a market niche by building homes that use fewer resources and have lower environmental impact than conventional construction. Builders can increase their marketability and customer satisfaction and, at the same time, reduce the environmental impact of their homes. However, it takes dedication to build environmentally sound homes along with a solid marketing approach to ensure that customers recognize the added value of energy and resource efficiency. This guide is intended for builders seeking suggestions on how to improve energy and resource efficiency in their new homes. It is a compilation of ideas and concepts for designing, building, and marketing energy- and resource-efficient homes based on the experience of recipients of the national Energy Value Housing Award (EVHA).

  14. Dark energy as consequence of release of cosmological nuclear binding-energy, and its further extension towards a new theory of inflation

    International Nuclear Information System (INIS)

    Gupta, R.C.; Pradhan, Anirudh; Gupta, Sushant

    2012-01-01

    Comparatively recent observations on Type-Ia supernovae and low density (Um = 0.3) measurement of matter including dark matter suggest that the present day universe consists mainly of repulsive-gravity type 'exotic matter' with negative-pressure often said 'dark energy' (Ux = O7). But the nature of dark energy is mysterious and its puzzling questions, such as why, how, where and when about the dark energy, are intriguing. In the present paper the authors attempt to answer these questions while making an effort to reveal the genesis of dark energy, and suggest that the cosmological nuclear binding energy liberated during primordial nucleo-synthesis remains trapped dormant for a long time and then is released free which manifests itself as dark energy in the universe. It is also explained why for dark energy the parameter w = -2/3. Noting that w = 1 for stiff matter and w = 1/3 for radiation; w = -2/3 is for dark energy because '- 1' is due to 'deficiency of stiff- nuclear-matter' and that this binding energy is ultimately released as 'radiation' contributing '+ 1/3', making w = -1+ 1/3 = -2/3. When dark energy is released free at Z = 80, w = -2/3. But as on present day at Z = 0 when radiation strength has diminished to ä ? 0, the parameter w = -1 + ä 1/3 = -1. This, thus almost solves the dark- energy mystery of negative pressure and repulsive-gravity. The proposed theory makes several estimates/predictions which agree reasonably well with the astrophysical constraints and observations. Though there are many candidate-theories, the proposed model of this paper presents an entirely new approach (cosmological nuclear energy) as a possible candidate for dark energy. The secret of acceleration of big-universe is hidden in the small-nucleus. (author)

  15. Framework for Evaluating the Total Value Proposition of Clean Energy Technologies

    Energy Technology Data Exchange (ETDEWEB)

    Pater, J. E.

    2006-02-01

    Conventional valuation techniques fail to include many of the financial advantages of clean energy technologies. By omitting benefits associated with risk management, emissions reductions, policy incentives, resource use, corporate social responsibility, and societal economic benefits, investors and firms sacrifice opportunities for new revenue streams and avoided costs. In an effort to identify some of these externalities, this analysis develops a total value proposition for clean energy technologies. It incorporates a series of values under each of the above categories, describing the opportunities for recapturing investments throughout the value chain. The framework may be used to create comparable value propositions for clean energy technologies supporting investment decisions, project siting, and marketing strategies. It can also be useful in policy-making decisions.

  16. MODEL OF INTEGRATED VALUE OF PROJECTS IN THE FIELD OF ALTERNATIVE ENERGY

    Directory of Open Access Journals (Sweden)

    Наталія Ігорівна БОРИСОВА

    2015-05-01

    Full Text Available Development of alternative energy sources requires the implementation of complex problems, the solution of which is necessary to apply the project approach. The uniqueness of alternative energy projects (AEP necessitates individual approach to evaluating the effectiveness of each. The paper contains the results of the project management features's analysis in the field of alternative energy, determining the values and developing of the value management integrated conceptual model of AEP. In assessing the effectiveness of AEP considered the socio-economic and commercial aspects. Value management integrated conceptual model of AEP was obtained by combining the classical model of the project management goals with the project values model "Five "E" and two "A". The classical model of the project management goals have been complemented with risk parameters.

  17. From volatility to value: analysing and managing financial and performance risk in energy savings projects

    International Nuclear Information System (INIS)

    Mills, Evan; Kromer, Steve; Weiss, Gary; Mathew, Paul A.

    2006-01-01

    Many energy-related investments are made without a clear financial understanding of their values, risks, and volatilities. In the face of this uncertainty, the investor-such as a building owner or an energy service company-will often choose to implement only the most certain and thus limited energy-efficiency measures. Conversely, commodities traders and other sophisticated investors accustomed to evaluating investments on a value, risk, and volatility basis often overlook energy-efficiency investments because risk and volatility information are not provided. Fortunately, energy-efficiency investments easily lend themselves to such analysis using tools similar to those applied to supply side risk management. Accurate and robust analysis demands a high level of understanding of the physical aspects of energy-efficiency, which enables the translation of physical performance data into the language of investment. With a risk management analysis framework in place, the two groups-energy-efficiency experts and investment decision-makers-can exchange the information they need to expand investment in demand-side energy projects. In this article, we first present the case for financial risk analysis in energy efficiency in the buildings sector. We then describe techniques and examples of how to identify, quantify, and manage risk. Finally, we describe emerging market-based opportunities in risk management for energy efficiency

  18. Measuring the social value of nuclear energy using contingent valuation methodology

    International Nuclear Information System (INIS)

    Jun, Eunju; Joon Kim, Won; Hoon Jeong, Yong; Heung Chang, Soon

    2010-01-01

    As one of the promising energy sources for the next few decades, nuclear energy receives more attention than before as environmental issues become more important and the supply of fossil fuels becomes unstable. One of the reasons for this attention is based on the rapid innovation of nuclear technology which solves many of its technological constraints and safety issues. However, regardless of these rapid innovations, social acceptance for nuclear energy has been relatively low and unchanged. Consequently, the social perception has often been an obstacle to the development and execution of nuclear policy requiring enormous subsidies which are not based on the social value of nuclear energy. Therefore, in this study, we estimate the social value of nuclear energy-consumers' willingness-to-pay for nuclear energy-using the Contingent Valuation Method (CVM) and suggest that the social value of nuclear energy increases approximately 68.5% with the provision of adequate information about nuclear energy to the public. Consequently, we suggest that the social acceptance management in nuclear policy development is important along with nuclear technology innovation.

  19. Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters

    OpenAIRE

    Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T.; Goddard, William A., III

    2009-01-01

    In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H_2O)_n, n = 2−8, 20), H_3O+(H_2O_)n, n = 1−6, and OH−(H_2O)_n, n = 1−6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolate...

  20. Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities

  1. Absence of a Scott correction for the total binding energy of noninteracting fermions in a smooth potential well

    International Nuclear Information System (INIS)

    Huxtable, B.D.

    1988-01-01

    It is shown, for V in a particular class of smooth functions, that the total binding energy, E(Z), of Z noninteracting Fermions in the potential well Z 4/3 V(Z 1/3 X) obeys E(Z) = c TF (V)Z 7/3 + O(Z 5/3 ) as Z → ∞. Here c TF (V) is the coefficient predicted by Thomas-Fermi theory. This result is consistent with the conjectured Scott correction, which occurs at order Z 2 , to the total binding energy of an atomic number Z. This correction is thought to arise only because V(x)∼ - |x| -1 near x = 0 in the atomic problem, and so V is not a smooth function

  2. Lowest excited-state impurity binding energy in InGaN/GaN parabolic QWW: magnetic field effect

    International Nuclear Information System (INIS)

    Haddou El Ghazi; Anouar Jorio; Izeddine Zorkani

    2013-01-01

    In this paper, we have investigated the magnetic field effect on the lowest excited-state binding energy of hydrogenic shallow-donor impurity in wurtzite (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) using the finite-difference method within the quasi-one-dimensional effective potential model. The calculations are performed within the framework of the effective mass approximation. A cylindrical QWW effective radius is taken into account to describe the lateral confinement strength. The numerical results show that: (i) the probability density is the largest on a circularity whose radius is the effective radius and (ii) the lowest excited-state binding energy is the largest when an impurity is located on this circularity while it starts to decrease as the impurity is away from the circularity. (author)

  3. Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

    Science.gov (United States)

    Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

    2018-06-01

    A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

  4. The impact of Energy Performance Certificates on the rental and capital values of commercial property assets

    Energy Technology Data Exchange (ETDEWEB)

    Fuerst, Franz, E-mail: ff274@cam.ac.uk [Department of Land Economy, University of Cambridge, 19 Silver Street, Cambridge, CB3 9EP (United Kingdom); McAllister, Patrick [Real Estate and Planning, Henley Business School, University of Reading, RG6 5UD (United Kingdom)

    2011-10-15

    This paper focuses on the effect of energy performance ratings on appraised capital values, rental values and equivalent yields of UK commercial property assets. The study is based on a cross-section of 708 commercial property assets. Incorporating a range of potential confounding factors such as unexpired lease term, vacancy rate and tenant credit risk, we use hedonic regression procedures to estimate the effect of EPC rating on rental and capital values. The study finds no evidence of a significant relationship between environmental and/or energy performance and rental and capital values. A small subset of 24 BREEAM-rated assets is also tested for significant price effects but a statistically significant effect is only confirmed for equivalent yields. Similarly, there was no evidence that the EPC rating had any effect on Market Rent or Market Value with only minor effects of EPC ratings on equivalent yields. The preliminary conclusion is that energy labelling is not yet having the effects on Market Values and Market Rents that would be expected if high EPC ratings were associated with substantial cost savings that are fully reflected in capital values and/or were readily available and taken into account by prospective tenants and buyers. - Highlights: > Finds no significant effect of EPC ratings on commercial real estate values. > Expected relationships with other price determinants, e.g. age, location confirmed. > Analysis provides some support for effect of EPC and BREEAM rating on yields.

  5. The impact of Energy Performance Certificates on the rental and capital values of commercial property assets

    International Nuclear Information System (INIS)

    Fuerst, Franz; McAllister, Patrick

    2011-01-01

    This paper focuses on the effect of energy performance ratings on appraised capital values, rental values and equivalent yields of UK commercial property assets. The study is based on a cross-section of 708 commercial property assets. Incorporating a range of potential confounding factors such as unexpired lease term, vacancy rate and tenant credit risk, we use hedonic regression procedures to estimate the effect of EPC rating on rental and capital values. The study finds no evidence of a significant relationship between environmental and/or energy performance and rental and capital values. A small subset of 24 BREEAM-rated assets is also tested for significant price effects but a statistically significant effect is only confirmed for equivalent yields. Similarly, there was no evidence that the EPC rating had any effect on Market Rent or Market Value with only minor effects of EPC ratings on equivalent yields. The preliminary conclusion is that energy labelling is not yet having the effects on Market Values and Market Rents that would be expected if high EPC ratings were associated with substantial cost savings that are fully reflected in capital values and/or were readily available and taken into account by prospective tenants and buyers. - Highlights: → Finds no significant effect of EPC ratings on commercial real estate values. → Expected relationships with other price determinants, e.g. age, location confirmed. → Analysis provides some support for effect of EPC and BREEAM rating on yields.

  6. Energy crops cultivated on the slag from incineration of the sewage sludge energy value assessment

    Science.gov (United States)

    Głowacka, Anna; Tarnowski, Krzysztof; Bering, Sławomira; Mazur, Jacek; Kiper, Justyna; Wołoszyk, Czesław

    2017-11-01

    In 2011-2013, research on the fertilizer value of slag from the incineration of municipal sewage sludge as an alternative source of phosphorus was carried out. The research scheme included 5 variants (in 4 repetitions) fertilization cultivated for grain with mineral fertilizers and ash. (P1, P2 and P3 - consecutive doses of phosphorus from ash) from municipal sewage sludge combustion: NK, NPK, NK+P1, NK+P2 and NK+P3. The obtained results indicate that the average of the three years of research, the value for the straw spring rape heat of combustion was 15.99 MJ/kg d.m., corn straw 16.20 MJ/kg d.m., triticale straw 17.06 MJ/kg d.m. and Miscanthus 17.34 MJ/kg d.m. The highest value of combustion heat for spring rape straw and miscanthus performed for objects fertilized with NK + P3 - 16.08 MJ/kg d.m. (Spring rape) and 17.57 MJ/kg d.m. (Miscanthus); For corn straw objects fertilized with nitrogen and potassium - 16.35 MJ/kg d.m. and triticale straw objects fertilized with NPK and NK + P2 - 17.10 MJ/kg d.m. Straw calorific value of tested plants was lower than the combustion heat by an average of 6.97% (triticale) to 7.38% (spring rape).

  7. Binding energy and photoionization cross-section of hydrogen-like impurity in a Poschl-Teller quantum well

    International Nuclear Information System (INIS)

    Hakimifard, A.

    2010-01-01

    The effect of the donor impurity position and the form of confining potential on the binding energy and the photoionization cross-section if a semiconductor quantum well with Poschl-Teller potential is investigated. An analytical expression for the photoionization cross-section is obtained for the case when the polarization vector of light wave is directed along the direction of size quantization. It is shown that the photoionization cross-section has a threshold behavior

  8. Shedding Light on the EOS-Gravity Degeneracy and Constraining the Nuclear Symmetry Energy from the Gravitational Binding Energy of Neutron Stars

    Directory of Open Access Journals (Sweden)

    He Xiao-Tao

    2016-01-01

    Full Text Available A thorough understanding of properties of neutron stars requires both a reliable knowledge of the equation of state (EOS of super-dense nuclear matter and the strong-field gravity theories simultaneously. To provide information that may help break this EOS-gravity degeneracy, we investigate effects of nuclear symmetry energy on the gravitational binding energy of neutron stars within GR and the scalar-tensor subset of alternative gravity models. We focus on effects of the slope L of nuclear symmetry energy at saturation density and the high-density behavior of nuclear symmetry energy. We find that the variation of either the density slope L or the high-density behavior of nuclear symmetry energy leads to large changes in the binding energy of neutron stars. The difference in predictions using the GR and the scalar-tensor theory appears only for massive neutron stars, and even then is significantly smaller than the difference resulting from variations in the symmetry energy.

  9. Energy- and value added services in the electric power market in Sweden; Energi- och mervaerdestjaenster paa elmarknaden i Sverige

    Energy Technology Data Exchange (ETDEWEB)

    Matsson, Peter

    2000-03-01

    This report tries to give a comprehensive picture of the offerings of energy- and value added services on the deregulated Swedish electric power market. A compilation of the service offerings from some 50 electric utilities is given. Market movements within deregulated sectors are treated with special emphasis on the electric power business.

  10. Stark effect-dependent of ground-state donor binding energy in InGaN/GaN parabolic QWW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Zorkani, Izeddine; Jorio, Anouar

    2013-01-01

    Using the finite-difference method within the quasi-one-dimensional effective potential model and effective mass approximation, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wires (PQWWs) subjected to external electric field is investigated. An effective radius of a cylindrical QWW describing the strength of the lateral confinement is introduced. The results show that (i) the position of the largest electron probability density in x–y plane is located at a point and it is pushed along the negative sense by the electric field directed along the positive sense, (ii) the ground-state binding energy is largest for the impurity located at this point and starts to decrease when the impurity is away from this point, (iii) the ground-state binding energy decreases with increase in the external electric field and effective radius, and (iv) the Stark-shift increases with the increase of the external electric field and the effective radius

  11. Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.

    Science.gov (United States)

    Pueyo Bellafont, Noèlia; Bagus, Paul S; Illas, Francesc

    2015-06-07

    A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give reasonably accurate BE's with B3LYP being slightly better than HF but with both PBE0 and LCBPBE being poorer than HF. A rigorous and general decomposition of core level binding energy values into initial and final state contributions to the BE's is proposed that can be used within either HF or DFT methods. The results show that Koopmans' theorem does not hold for the Kohn-Sham eigenvalues. Consequently, Kohn-Sham orbital energies of core orbitals do not provide estimates of the initial state contribution to core level BE's; hence, they cannot be used to decompose initial and final state contributions to BE's. However, when the initial state contribution to DFT BE's is properly defined, the decompositions of initial and final state contributions given by DFT, with several different functionals, are very similar to those obtained with HF. Furthermore, it is shown that the differences of Kohn-Sham orbital energies taken with respect to a common reference do follow the trend of the properly calculated initial state contributions. These conclusions are especially important for condensed phase systems where our results validate the use of band structure calculations to determine initial state contributions to BE shifts.

  12. Changes in digestible energy values of some agricultural residues treated with gamma irradiation

    International Nuclear Information System (INIS)

    Al-Masri, M.R.; Zarkawi, M.

    1999-01-01

    The effects of different doses of gamma irradiation (0, 5, 20, 50, 100 and 150 kGy) on gross energy (GE), in vitro apparent organic matter digestibility (IVOMD) and digestible energy (IVDE), have been evaluated in barley straw, sorghum straw, wheat chaffs and maize cobs. The results indicate that, there were significant (P<0.05) increases in IVOMD and IVDE values, especially, at the dose of 150 kGy. The increases in IVOMD were 22, 21 and 23% for barley straw, sorghum straw and wheat chaffs, respectively; whereas, such an increase was 12% for maize cobs. Digestible energy values increased over the control by 1165, 1621, 1540 and 1130 kJ/kg dry matter for barley straw, sorghum straw, wheat chaffs and maize cobs, respectively. There was no significant effect of gamma irradiation on GE values for the studied agricultural residues

  13. Changes in digestible energy values of some agricultural residues treated with gamma irradiation

    International Nuclear Information System (INIS)

    Al-Masri, M.R.; Zarkawi, M.

    1997-07-01

    The effects of different doses of gamma irradiation (0, 5, 20, 50, 100, 150 kGy) on gross energy (GE), in vitro organic matter digestibility (IVOMD) and digestible energy (IVDE), have been evaluated in barley straw, sorghum straw, wheat chaffs, and maize cobs. The results indicate that , there were significant increase in IVOMD and IVDE values, especially, at the dose of 150 kGy. compared with the control, the increase in IVOMD were 22, 21 and 23% for barley straw, sorghum straw, and wheat chaffs, respectively; whereas, the increase was only 12% for maize cobs. Digestible energy values increased by 1165, 1621, 1540, and 1130 MJ/kg dry matter, for barley straw, sorghum straw, wheat chaffs, and maize cobs, respectively. There was no significant effect of gamma irradiation on GE values for the studied agricultural residues. (author)

  14. Changes in digestible energy values of some agricultural residues treated with gamma irradiation

    International Nuclear Information System (INIS)

    Al-Masri, M.R.; Zarkawi, M.

    1999-01-01

    The effects of different doses of gamma irradiation (0, 5, 100 and 150 kGy) on gross energy (GE), in vitro apparent organic matter digestibility (IVOMD) and digestible energy (IVDE), have been evaluated in barley straw, sorghum straw, wheat chaffs and maize cobs. The results indicate that, there were significant increases in IVOMD and IVDE values, especially, at the dose of 150 kGy. The increases in IVOMD were 22, 21 and 23% for barley straw, sorghum straw, and wheat chaffs, respectively; whereas, such an increase was 12% for maize cobs. Digestible energy values increased over the control by 1165, 1621, 1540 and 1130 kJ/kg dry matter for barley straw, sorghum straw, wheat chaffs and maize cobs, respectively. There was no significant effect of gamma irradiation on GE values for the studied agricultural residues. (authors)

  15. Value of sensitive in-situ environmental assets in energy resource extraction

    International Nuclear Information System (INIS)

    Thampapillai, Dodo J.

    2011-01-01

    The extraction of energy resources and the preservation of sensitive in-situ environmental assets are invariably mutually exclusive alternatives. The opportunity cost value of preserving the environmental assets can be assessed by recourse to resource rent taxes, and threshold values. The case study analysis carried out in this paper suggests that the preservation of these assets could be justifiable on the grounds of “acceptable sacrifice”. - Highlights: ► Resource rents owed to the state from energy resource extraction can be significant. ► Benefits if mining energy resources are over-stated when the role of sensitive environmental assets is ignored. ► Threshold values could help to resolve conflicts between environmental preservation and resource extraction.

  16. Measuring the Social Value of Nuclear Energy using Contingent Valuation Methodology

    International Nuclear Information System (INIS)

    Jun, Eun Ju; Kim, Won Joon; Chang, Soon Heung

    2009-01-01

    In recent years, in addition to unstable energy supply and volatile energy prices, environmental concerns make energy security as the principal objective of energy policy in many nations. The International Energy Agency (2007) released what is probably its most pessimistic World Energy Outlook to date saying that oil and natural gas imports, coal use and greenhouse gas emissions are set to grow inexorably through 2030 - trends that threaten to undermine energy security and accelerate climate change, if countries do not change their energy use policies. In near term, nuclear is expected to be accepted as one of the promising alternatives which can achieve both energy security and prevention of climate change. However, nuclear energy has some vulnerable points in the view of social acceptance due to the history of its development and previous. Many countries which use nuclear power as one the major energy sources have been solving the problem of low social acceptance of nuclear energy by allocating enormous subsidy to local government. Korea decided to give 300 million dollar to the local government, Gyeongjoo, for constructing low level waste management facilities. Japan also paid 120 million dollar to Rokkasho-mura area for constructing nuclear waste repository. Sellarfield in England, Cabril in Spain also received subsidy every year from the related industries and their government. However these subsidies were provided without any appropriate estimation for the value of risk taking of nuclear energy. In addition, those subsidies are expected to increase and burden the central government for the further development and usage of nuclear. This study, therefore, aims to evaluate the value of nuclear energy in view of social acceptance in order to contribute to effective application for the future nuclear development and policy making. We estimate the Willingness-To-Pay of nuclear energy using Contingent Valuation Method (CVM). We find high social cost of nuclear

  17. Creating prospective value chains for renewable road transport energy sources up to 2050 in Nordic Countries

    DEFF Research Database (Denmark)

    Wessberg, Nina; Leinonen, Anna; Tuominen, Anu

    2013-01-01

    If the Nordic energy and transport sectors are to meet the 2050 energy and climate policy targets, major systemic changes are necessary. Along with new technologies, changes are required also in other societal functions such as business models and consumer habits. The transition requires...... cooperation between public and private actors. This paper discusses the paradigm change towards 2050 Nordic road transport system based on renewable energy. More precisely, it proposes an approach for creation and analysis of prospective value networks up to the year 2050. The value networks arise from three...... application with a set of practical tools to support development of implementation strategies and policy programmes in the fields of energy and transport....

  18. Equivalent half-value thickness and mean energies of filtered X-ray bremsstrahlung spectra

    International Nuclear Information System (INIS)

    Seelentag, W.W.; Panzer, W.

    1980-01-01

    X-ray beam qualities are often conveniently described by half-value thicknesses (in connection with tube voltage and filtration). Aluminium and copper are commonly used as half-value thickness materials, and either material may be used in a large intermediate energy range. Data comparisons frequently require conversions from values in Al to values in Cu. Equivalent half-value thicknesses for polychromatic radiations depend on the shapes of the spectra, but spectrometry is too expensive for routine application. Half-value thicknesses in both Al and Cu have been determined for some 250 spectra (tube potentials 10 to 300 kV). The results are tabulated, and these results together with a nomogram enable conversion with an accuracy of better than +- 5% in most cases. (UK)

  19. The value of producing food, energy, and ecosystem services within an agro-ecosystem

    DEFF Research Database (Denmark)

    Porter, John Roy; Constanza, Robert; Sandhu, Harpinder

    2009-01-01

    Ecosystem Services within an Agro- Ecosystem Agricultural ecosystems produce food, fiber, and nonmarketed ecosystem services (ES). Agriculture also typically involves high negative external costs associated with, for example, fossil fuel use. We estimated, via fieldscale ecological monitoring...... and economic value-transfer methods, the market and nonmarket ES value of a combined food and energy (CFE) agro-ecosystem that simultaneously produces food, fodder, and bioenergy. Such novel CFE agro-ecosystems can provide a significantly increased net crop, energy, and nonmarketed ES compared...... with conventional agriculture, and require markedly less fossil-based inputs. Extrapolated to the European scale, the value of nonmarket ES from the CFE system exceeds current European farm subsidy payments. Such integrated food and bioenergy systems can thus provide environmental value for money for European Union...

  20. Frequency of consumption of products with varying energy value by patients of a sanatorium in Ciechocinek.

    Science.gov (United States)

    Górecka, Danuta; Szczepaniak, Barbara; Flaczyk, Ewa; Kordubski, Piotr

    2007-01-01

    The aim of the study was to assess the frequency of consumption of selected groups of foodstuffs with varying energy value by patients of the "Dom Zdrojowy" sanatorium in Ciechocinek (Poland). The survey included 100 persons, out of which 80% were obese individuals (OB), while the others were patients with cardiovascular diseases (CVD). Products with lowered energy value, especially cottage cheese, milk, "light" yogurt, as well as tea and coffee without sugar were on average consumed rather frequently. Obese patients, from among women constituted 80%, paid attention to fat content in their daily diet.

  1. Digestibility, Determination of Metabolizable Energy and Bone Mineralization of Broilers Fed with Nutritionally Valued Phytase

    Directory of Open Access Journals (Sweden)

    FH Litz

    Full Text Available ABSTRACT The objective of this study was to evaluate the effect of using exoenzyme phytase in broiler's diets on digestibility of nutrients, feed energy and tibia bone mineralization. A completely randomized design was used, with the following treatments: sorghum with dicalcium phosphate (SDP, corn with dicalcium phosphate (CDP, sorghum with meat and bone meal (SMBM, sorghum with valued phytase (SVP and sorghum with phytase without valued (SPWV. For digestibility analysis, eighty 15 day old broilers were used, a total of 1400 male Hubbard Flex chickens, which were submitted to total excreta collection to obtain the percentages of food digestibility, crude protein, ether extract, apparent metabolizable energy, calcium and phosphorus while for tibias mineralization. Six birds per treatment were used, where determination of mineral matter, calcium and phosphorus were performed. Metabolizable energy (ME and apparent metabolizable energy corrected for nitrogen (AMEn of the feed were also calculated. Data were subjected to variation analysis and the average compared by 5% Tukey test. There was no difference between treatments for the digestibility at 15-20 day old as well as for the feed energy values, but the diets with phytase had higher phosphorous percentage values for tibia bone mineralization, demonstrating that exogenous phytase enzyme is able to hydrolyze phytate origininated from plant and release the phosphorus for assimilation by animals, acting as a substitute for phosphorus plant sources.

  2. Estimating the Value of Price Risk Reduction in Energy Efficiency Investments in Buildings

    Directory of Open Access Journals (Sweden)

    Pekka Tuominen

    2017-10-01

    Full Text Available This paper presents a method for calculating the value of price risk reduction to a consumer that can be achieved with investments in energy efficiency. The value of price risk reduction is discussed to some length in general terms in the literature reviewed but, so far, no methodology for calculating the value has been presented. Here we suggest such a method. The problem of valuating price risk reduction is approached using a variation of the Black–Scholes model by considering a hypothetical financial instrument that a consumer would purchase to insure herself against unexpected price hikes. This hypothetical instrument is then compared with an actual energy efficiency investment that reaches the same level of price risk reduction. To demonstrate the usability of the method, case examples are calculated for typical single-family houses in Finland. The results show that the price risk entailed in household energy consumption can be reduced by a meaningful amount with energy efficiency investments, and that the monetary value of this reduction can be calculated. It is argued that this often-overlooked benefit of energy efficiency investments merits more consideration in future studies.

  3. Valuing Residential Energy Efficiency in Two Alaska Real Estate Markets: A Hedonic Approach

    Science.gov (United States)

    Pride, Dominique J.

    Alaska households have high home energy consumption and expenditures. Improving the energy efficiency of the housing stock can reduce home energy consumption, thereby reducing home energy expenditures and CO2 emissions. Improving the energy efficiency of a home may also increase its transaction price if the energy efficiency improvements are capitalized into the value of the home. The relationship between energy efficiency and transaction prices in the Fairbanks and Anchorage, Alaska residential real estate markets is examined. Using a hedonic pricing framework and difference-in-differences analysis, the impact of the Alaska Home Energy Rebate program on the transaction prices of single-family homes in the Fairbanks and Anchorage housing markets from 2008 through 2015 is examined. The results indicate that compared to homes that did not complete the program, homes that completed the program sell for a statistically significant price premium between 15.1% and 15.5% in the Fairbanks market and between 5% and 11% in the Anchorage market. A hedonic pricing framework is used to relate energy efficiency ratings and transaction prices of homes in the Fairbanks and Anchorage residential real estate markets from 2008 through 2015. The results indicate that homes with above-average energy efficiency ratings sell for a statistically significant price premium between 6.9% and 17.5% in the Fairbanks market and between 1.8% and 6.0% in the Anchorage market.

  4. Binding energy and dephasing of biexcitons in In0.18Ga0.82As/GaAs single quantum wells

    DEFF Research Database (Denmark)

    Borri, Paola; Langbein, Wolfgang Werner; Hvam, Jørn Märcher

    1999-01-01

    Biexciton binding energies and biexciton dephasing in In0.18Ga0.82As/GaAs single quantum wells have been measured by time-integrated and spectrally resolved four-wave mixing. The biexciton binding energy increases from 1.5 to 2.6 meV for well widths increasing from 1 to 4 nm. The ratio between...... exciton and biexciton binding energy changes from 0.23 to 0.3 with increasing inhomogeneous broadening, corresponding to increasing well width. From the temperature dependence of the exciton and biexciton four-wave mixing signal decay, we have deduced the acoustic-phonon scattering of the exciton...

  5. On the atomic-number similarity of the binding energies of electrons in filled shells of elements of the periodic table

    Science.gov (United States)

    Karpov, V. Ya.; Shpatakovskaya, G. V.

    2017-03-01

    An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr-Sommerfeld quantization rule within the Thomas-Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electrons in an arbitrary atom.

  6. On the atomic-number similarity of the binding energies of electrons in filled shells of elements of the periodic table

    Energy Technology Data Exchange (ETDEWEB)

    Karpov, V. Ya. [Bruk Institute of Electronic Control Machines (Russian Federation); Shpatakovskaya, G. V., E-mail: shpagalya@yandex.ru [Russian Academy of Sciences, Keldysh Institute of Applied Mathematics (Russian Federation)

    2017-03-15

    An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr–Sommerfeld quantization rule within the Thomas–Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electrons in an arbitrary atom.

  7. Applying the Water-Energy-Food Nexus to the Charcoal Value Chain

    Directory of Open Access Journals (Sweden)

    Harry K. Hoffmann

    2017-12-01

    Full Text Available Globally, natural resources are increasingly under pressure, especially due to population growth, economic growth and transformation as well as climate change. As a result, the water, energy, and food (WEF nexus approach has emerged to understand interdependencies and commonly manage resources within a multi-scale and multi-level framework. In Sub-Saharan Africa, the high and growing consumption of traditional biomass for cooking purposes - notably fuelwood and charcoal—is both a key source of energy and contributor for food security as well as a pressure on natural resources. Improving the bioenergy value chains is essential for limiting environmental degradation and for securing the livelihoods of millions of people. Although the WEF nexus approach entails large potential to address the complex problems arising along the bioenergy value chains, these are currently not considered. Based on the WEF nexus approach, we analyze the different steps within the charcoal value chain in Sub-Saharan Africa and highlight the respective interdependencies and the potential for improving overall socio-economic and environmental sustainability. We emphasize the water, energy and food related implications of vicious and virtuous production cycles, separated by value chain segments. We discuss the potential and major challenges for implementing more sustainable value chains. Furthermore, we underline the necessity of applying WEF nexus approaches to these value chains in order to optimize environmental and social outcomes.

  8. A study on value assessment of nuclear energy and quantification model development

    International Nuclear Information System (INIS)

    Jun, Eun Ju

    2009-02-01

    Studies quantifying the contributions of nuclear energy to the countries that operate them are scant. The aim of this study, therefore, is to investigate both qualitatively and quantitatively these benefits, which have proven to be significant. We present estimates of the value of nuclear energy in terms of economics, the environment, security, and social issues, specifically for nuclear energy used in Korea. This study also suggests an approach to quantitatively measure and compare the value of energy ultimately for the generation of electricity from different energy sources Input-Output analysis was used to find out the economic contribution of energy sources. Nuclear energy contributes a similar amount of electricity that coal power plants do but, surprisingly, its value added GDP contribution is almost twice that of coal. Coal, oil, liquefied natural gas (LNG), and nuclear contribute 0.47%, 0.05%, 0.23%, and 0.92% to the value added GDP, respectively. While this may seem small, the four major industries in Korea - primary iron and steel products, semiconductors and related devices, motor vehicles, and petroleum refinery products - contributed 1.3%, 2.1%, 2.2%, and 2.9% to GDP in that same year, respectively. To measure the environmental effect, a carbon-tax scenario was used. Considering both health effects and the carbon-tax scenario, nuclear had the lowest environmental cost at 0.29 won/kWh. Coal had the highest at 24.47 won/kWh, followed by oil at 19.52 won/kWh, and LNG at 12.98 won/kWh. Therefore, if the carbon-tax (or some constraint) is imposed for future and current environmental concerns, nuclear energy's competitiveness will only increase. In spite of the importance of nuclear energy for electricity generation in Korea, the public's attitude towards nuclear energy is not favorable. This negative social perception was defined as the social cost of nuclear energy. To estimate it, a Contingent Valuation Method (CVM) was utilized. This method estimates the

  9. 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.

  10. STUDY ON THE ENERGY NUTRITION VALUES OF HULL-LESS BARLEY IN EXPERIMENTS WITH MUSCOVY DUCKS

    Directory of Open Access Journals (Sweden)

    Dimo PENKOV

    2004-10-01

    Full Text Available Using adapted methods for balanced experiments with waterfowl, the apparent (AMEn-0 and the true (TMEn-0 metabolizable energy of hull-less barley have been established. Despite the lower content of crude fi ber, the energy values were similar to the common barley (Hordeum sativa L.. The AMEn-0 and the TMEn-0 of the forage for Muscovy ducks were 12.29 MJ/kg DM and 13.28 MJ/kg DM, and the coeffi cients of the gross energy transformation - 68.97 and 74.52, respectively.

  11. Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)

    2014-04-14

    Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.

  12. Measurement of the total solar energy transmittance (g-value) for conventional glazings

    DEFF Research Database (Denmark)

    Duer, Karsten

    1998-01-01

    Three different glazings have been investigated in the Danish experimental setup METSET. (A device for calorimetric measurement of total solar energy transmittance - g-value).The purpose of the measurements is to increase the confidence in the calorimetric measurements. This is done by comparison...

  13. Comparison of metabolisable energy values of different foodstuffs determined in ostriches and poultry

    DEFF Research Database (Denmark)

    Cilliers, S C; Sales, J; Hayes, J P

    1999-01-01

    Apparent (AMEn) and true (TMEn) metabolisable energy values, corrected for nitrogen retention, of wheat bran, saltbush (Atriplex nummularia), common reed (Phragmites australis), lupins, soyabean oil cake meal (SBOCM), sunflower oil cake meal (SFOCM) and fishmeal were compared in 7 successive trials...

  14. Energy- and value added services in the electric power market in Sweden

    International Nuclear Information System (INIS)

    Matsson, Peter

    2000-03-01

    This report tries to give a comprehensive picture of the offerings of energy- and value added services on the deregulated Swedish electric power market. A compilation of the service offerings from some 50 electric utilities is given. Market movements within deregulated sectors are treated with special emphasis on the electric power business

  15. Valuing carbon assets for high-tech with application to the wind energy industry

    International Nuclear Information System (INIS)

    Han, Liyan; Liu, Yang; Lin, Qiang; Huang, Gubo

    2015-01-01

    In contrast to the traditional methods for high-tech evaluation, we introduce a new, more active idea for considering the carbon asset effect, in addition to the economic and technological considerations for strategic significance. The method proposed in this paper considers a reduced amount of carbon emissions, less than that of the current industry baseline, to be an asset that is beneficial to a firm that adopts a new technology. The measured carbon asset values vary across different technologies, in different industries and over time. The new method is applied to the valuing of wind energy technology and uses the Weibull distribution to estimate the wind energy capacity and a concrete sensitivity analysis. These applications support the validity of the new method and show that the impact of the fluctuations of carbon sinks on the values of carbon assets is significantly greater than that of volatility in the production output. The paper also presents some policy recommendations based on the results. - Highlights: • Carbon asset dimension for high-tech evaluation. • Valuing wind energy technology by Weibull distribution. • Greater impact of the carbon sink price on the carbon asset value than that of production output. • The environmental risk could be measured based on the carbon asset assessment.

  16. RECOGNITION DYNAMICS OF ESCHERICHIA COLI THIOREDOXIN PROBED USING MOLECULAR DYNAMICS AND BINDING FREE ENERGY CALCULATIONS

    Directory of Open Access Journals (Sweden)

    M. S. Shahul Hameed

    2016-03-01

    Full Text Available E. coli thioredoxin has been regarded as a hub protein as it interacts with, and regulates, numerous target proteins involved in a wide variety of cellular processes. Thioredoxin can form complexes with a variety of target proteins with a wide range of affinity, using a consensus binding surface. In this study an attempt to deduce the molecular basis for the observed multispecificity of E. coli thioredoxin has been made. In this manuscript it has been shown that structural plasticity, adaptable and exposed hydrophobic binding surface, surface electrostatics, closely clustered multiple hot spot residues and conformational changes brought about by the redox status of the protein have been shown to account for the observed multispecificity and molecular recognition of thioredoxin. Dynamical differences between the two redox forms of the enzyme have also been studied to account for their differing interactions with some target proteins.

  17. Environmental value considerations in public attitudes about alternative energy development in Oregon and Washington.

    Science.gov (United States)

    Steel, Brent S; Pierce, John C; Warner, Rebecca L; Lovrich, Nicholas P

    2015-03-01

    The 2013 Pacific Coast Action Plan on Climate and Energy signed by the Governors of California, Oregon, and Washington and the Premier of British Columbia launched a broadly announced public commitment to reduce greenhouse gas emissions through multiple strategies. Those strategies include the development and increased use of renewable energy sources. The initiative recognized that citizens are both a central component in abating greenhouse gas emissions with regard to their energy use behaviors, and are important participants in the public policymaking process at both state and local levels of government. The study reported here examines whether either support or opposition to state government leadership in the development of alternative energy technologies can be explained by environmental values as measured by the New Ecological Paradigm (NEP). The research results are based on mail surveys of randomly selected households conducted throughout Oregon and Washington in late 2009 and early 2010. Findings suggest that younger and more highly educated respondents are significantly more likely than older and less educated respondents to either support or strongly support government policies to promote bioenergy, wind, geothermal, and solar energy. Those respondents with higher NEP scores are also more supportive of government promotion of wind, geothermal, and solar technologies than are those with lower NEP scores. Support for wave energy does not show a statistical correlation with environmental values, maybe a reflection of this technology's nascent level of development. The paper concludes with a consideration of the implications of these findings for environmental management.

  18. A simple method for measuring sex-hormone binding protein (SHBP) - typical values in men and women and in pregnant women

    International Nuclear Information System (INIS)

    Tafurt, C.A.; Estrada, R. de

    1978-01-01

    Assuming that the binding forces between steroid hormones and their binding proteins are similar to those between antigens and their antibodies, the authors describe how to determine SHBP activity by a dilution method analogous to that used for titration of antisera in radioimmunoassay. The method consists of the following stages: (1) plasma dilution; (2) incubation of the dilution with 20,000dis/min of 1,2- 3 H-testosterone; (3) separation of the fraction of tracer bound to the SHBP by precipitation with ammonium sulphate; (4) centrifugation and measurement of the supernatant; and (5) plotting of the results on a graph where the axis of ordinates represents the quotient given by bound steroid over free steroid (U/L) and the abscissa represents the plasma dilutions. The values are expressed as the 50% bound titre. An advantage of the method is the higher sensitivity of the dilution curves in the steepest part where the 50% bound is encountered; it is thus not necessary to use the saturation part of the curves where sensitivity is lost owing to the steeper slope. A further advantage of the method is that there is no need for costly processes such as dialysis. The SHBP values obtained for healthy subjects were as follows: 1/5 for men, 1/93 for women, and 1/360 in pregnant women. These physiological values showed no overlapping. (author)

  19. Roles of binding energy and diffusion length of singlet and triplet excitons in organic heterojunction solar cells

    International Nuclear Information System (INIS)

    Narayan, Monishka Rita; Singh, Jai

    2012-01-01

    The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be ≤ 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Roles of binding energy and diffusion length of singlet and triplet excitons in organic heterojunction solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Narayan, Monishka Rita [Centre for Renewable Energy and Low Emission Technology, Charles Darwin University, Darwin, NT 0909 (Australia); Singh, Jai [School of Engineering and IT, Charles Darwin University, Darwin, NT 0909 (Australia)

    2012-12-15

    The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be {<=} 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. The convergence of the binding energy expansion in the Brueckner-Bethe-Goldstone theory of nuclear matter

    International Nuclear Information System (INIS)

    Grange, P.; Lejeune, A.

    1979-01-01

    Two, three- and four-body contributions to the binding energy of nuclear matter are evaluated in the framework of the Bethe-Brueckner expansion. Special attention is devoted to the choice of the auxillary single particle field and to the potential diagrams at the level of three- and four-hole lines present when such a field is different from zero. Two nucleon-nucleon interactions are used: a model interaction V 1 and the Reid soft-core interaction. For V 1 our results are compared with those obtained from variational calculations; this comparison supports the reliability of the perturbative expansion. (Auth.)

  2. A study of core electron binding energies in technetium-99m complexes by internal conversion electron spectroscopy

    International Nuclear Information System (INIS)

    Burke, J.F.; Archer, C.M.; Wei Chiu, K.; Latham, I.A.; Egdell, R.G.

    1991-01-01

    Core electron binding energies in a series of 99m Tc complexes have been studied by internal conversion electron spectroscopy (ICES) in a conventional x-ray photoelectron spectrometer. In both 3d and 3p regions, a chemical shift of about 1 eV is observed per unit increase in oxidation state. The role of ICES in characterizing radiopharmaceutical agents is illustrated with studies of some novel 99m Tc-phosphine complexes that have been developed for myocardial perfusion imaging. (author)

  3. Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

    Science.gov (United States)

    Riniker, Sereina; Christ, Clara D; Hansen, Halvor S; Hünenberger, Philippe H; Oostenbrink, Chris; Steiner, Denise; van Gunsteren, Wilfred F

    2011-11-24

    The calculation of the relative free energies of ligand-protein binding, of solvation for different compounds, and of different conformational states of a polypeptide is of considerable interest in the design or selection of potential enzyme inhibitors. Since such processes in aqueous solution generally comprise energetic and entropic contributions from many molecular configurations, adequate sampling of the relevant parts of configurational space is required and can be achieved through molecular dynamics simulations. Various techniques to obtain converged ensemble averages and their implementation in the GROMOS software for biomolecular simulation are discussed, and examples of their application to biomolecules in aqueous solution are given. © 2011 American Chemical Society

  4. Methods for Analyzing the Economic Value of Concentrating Solar Power with Thermal Energy Storage

    Energy Technology Data Exchange (ETDEWEB)

    Denholm, Paul [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Jorgenson, Jennie [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Miller, Mackay [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zhou, Ella [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wang, Caixia [State Grid Energy Research Inst., Beijing (China)

    2015-07-20

    Concentrating solar power with thermal energy storage (CSP-TES) provides multiple quantifiable benefits compared to CSP without storage or to solar photovoltaic (PV) technology, including higher energy value, ancillary services value, and capacity value. This report describes modeling approaches to quantifying these benefits that have emerged through state-level policymaking in the United States as well as the potential applicability of these methods in China. The technical potential for CSP-TES in China is significant, but deployment has not yet achieved the targets established by the Chinese government. According to the 12th Five Year Plan for Renewable Energy (2011-2015), CSP was expected to reach 1 GW by 2015 and 3 GW by 2020 in China, yet as of December 2014, deployment totaled only 13.8 MW. One barrier to more rapid deployment is the lack of an incentive specific to CSP, such as a feed-in tariff. The 13th Five Year Plan for Solar Generation (2016-2020), which is under development, presents an opportunity to establish a feed-in tariff specific to CSP. This report, produced under the auspices of the U.S.-China Renewable Energy Partnership, aims to support the development of Chinese incentives that advance CSP deployment goals.

  5. Linear solvation energy relationships: "rule of thumb" for estimation of variable values

    Science.gov (United States)

    Hickey, James P.; Passino-Reader, Dora R.

    1991-01-01

    For the linear solvation energy relationship (LSER), values are listed for each of the variables (Vi/100, π*, &betam, αm) for fundamental organic structures and functional groups. We give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper present the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.

  6. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

    Science.gov (United States)

    Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

    2014-11-20

    Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

  7. A Correlation between the Activity of Candida antarctica Lipase B and Differences in Binding Free Energies of Organic Solvent and Substrate

    DEFF Research Database (Denmark)

    Banik, Sindrila Dutta; Nordblad, Mathias; Woodley, John

    2016-01-01

    in an inhibitory effect which is also confirmed by the binding free energies for the solvent and substrate molecules estimated from the simulations. Consequently, the catalytic activity of CALB decreases in polar solvents. This effect is significant, and CALB is over 10 orders of magnitude more active in nonpolar...... of the enzyme may be ascribed to binding of solvent molecules to the enzyme active site region and the solvation energy of substrate molecules in the different solvents. Polar solvent molecules interact strongly with CALB and compete with the substrate to bind to the active site region, resulting...

  8. Simulation of value stream mapping and discrete optimization of energy consumption in modular construction

    Science.gov (United States)

    Chowdhury, Md Mukul

    With the increased practice of modularization and prefabrication, the construction industry gained the benefits of quality management, improved completion time, reduced site disruption and vehicular traffic, and improved overall safety and security. Whereas industrialized construction methods, such as modular and manufactured buildings, have evolved over decades, core techniques used in prefabrication plants vary only slightly from those employed in traditional site-built construction. With a focus on energy and cost efficient modular construction, this research presents the development of a simulation, measurement and optimization system for energy consumption in the manufacturing process of modular construction. The system is based on Lean Six Sigma principles and loosely coupled system operation to identify the non-value adding tasks and possible causes of low energy efficiency. The proposed system will also include visualization functions for demonstration of energy consumption in modular construction. The benefits of implementing this system include a reduction in the energy consumption in production cost, decrease of energy cost in the production of lean-modular construction, and increase profit. In addition, the visualization functions will provide detailed information about energy efficiency and operation flexibility in modular construction. A case study is presented to validate the reliability of the system.

  9. Urban energy generation: The added value of photovoltaics in social housing

    International Nuclear Information System (INIS)

    Bahaj, A.S.; James, P.A.B.

    2007-01-01

    Social housing offers an alternative for low-to-medium income families and keyworkers (teachers, nurses, and police). In the United Kingdom (UK), this fairly priced, rental accommodation is normally owned by housing associations. This paper explores urban energy generation (micro-generation) focussing on photovoltaics (PV) and how its generated electricity can be used to provide added value in terms of demand reduction and contribute to a reduction in fuel poverty. It presents the results associated from in-depth monitoring of nine low-energy social housing units equipped with PV systems commissioned in 2004 in the South of England, UK. We report on energy load profiles and relate these to occupier behaviour and any changes in consumption that occur. The results highlight the impact of micro-generation showing a close correlation between occupant behaviour and energy consumption. Increased energy awareness can lead to changes in the way energy is used, reducing overall consumption but 'education' must be sustained to ensure long-term energy reductions. The financial benefit of operating high demand electrical appliances at the peak of the solar day as opposed to in the evening when overall demand on the central grid is higher is highlighted. The paper also draws conclusions allied to the challenges that PV micro-generation technology presents in the social housing context. (author)

  10. Methodology to determine the technical performance and value proposition for grid-scale energy storage systems :

    Energy Technology Data Exchange (ETDEWEB)

    Byrne, Raymond Harry; Loose, Verne William; Donnelly, Matthew K.; Trudnowski, Daniel J.

    2012-12-01

    As the amount of renewable generation increases, the inherent variability of wind and photovoltaic systems must be addressed in order to ensure the continued safe and reliable operation of the nation's electricity grid. Grid-scale energy storage systems are uniquely suited to address the variability of renewable generation and to provide other valuable grid services. The goal of this report is to quantify the technical performance required to provide di erent grid bene ts and to specify the proper techniques for estimating the value of grid-scale energy storage systems.

  11. Wind energy development and perceived real estate values in Ontario, Canada

    Directory of Open Access Journals (Sweden)

    Chad Walker

    2014-11-01

    Full Text Available This paper focuses on public concerns about real estate value loss in communities in the vicinity of wind turbines. There are some conflicting results in recent academic and non-academic literatures on the issue of property values in general—yet little has been studied about how residents near turbines view the value of their own properties. Using both face-to-face interviews (n = 26 and community survey results (n = 152 from two adjacent communities, this exploratory mixed-method study contextualizes perceived property value loss. Interview results suggest a potential connection between perceived property value loss and actual property value loss, whereby assumed property degradation from turbines seem to lower both asking and selling prices. This idea is reinforced by regression results which suggest that felt property value loss is predicted by health concerns, visual annoyances and community-based variables. Overall, the findings point to the need for greater attention to micro-level local, and interconnected impacts of wind energy development.

  12. Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation.

    Directory of Open Access Journals (Sweden)

    Luigi Capoferri

    Full Text Available Prediction of human Cytochrome P450 (CYP binding affinities of small ligands, i.e., substrates and inhibitors, represents an important task for predicting drug-drug interactions. A quantitative assessment of the ligand binding affinity towards different CYPs can provide an estimate of inhibitory activity or an indication of isoforms prone to interact with the substrate of inhibitors. However, the accuracy of global quantitative models for CYP substrate binding or inhibition based on traditional molecular descriptors can be limited, because of the lack of information on the structure and flexibility of the catalytic site of CYPs. Here we describe the application of a method that combines protein-ligand docking, Molecular Dynamics (MD simulations and Linear Interaction Energy (LIE theory, to allow for quantitative CYP affinity prediction. Using this combined approach, a LIE model for human CYP 1A2 was developed and evaluated, based on a structurally diverse dataset for which the estimated experimental uncertainty was 3.3 kJ mol-1. For the computed CYP 1A2 binding affinities, the model showed a root mean square error (RMSE of 4.1 kJ mol-1 and a standard error in prediction (SDEP in cross-validation of 4.3 kJ mol-1. A novel approach that includes information on both structural ligand description and protein-ligand interaction was developed for estimating the reliability of predictions, and was able to identify compounds from an external test set with a SDEP for the predicted affinities of 4.6 kJ mol-1 (corresponding to 0.8 pKi units.

  13. Reference Values for Assessment of Unilateral Limb Lymphedema with Dual-Energy X-Ray Absorptiometry

    DEFF Research Database (Denmark)

    Gjorup, Caroline A; Hendel, Helle W; Klausen, Tobias W

    2018-01-01

    INTRODUCTION: The clinical assessment of unilateral limb lymphedema is commonly based on measurements of interlimb volume differences. Reference values for interlimb percentage differences of the volume, fat mass, and lean mass measured with dual-energy X-ray absorptiometry (DXA) scan are, however...... is calculated as follows: ("Limb-of-interest"-contralateral)/contralateral × 100. The interlimb percentage differences for the limb-of-interest were stratified to upper (according to handedness) and lower limbs and categorized as none/mild, moderate, or severe, respectively, based on whether the value is below...

  14. Prognostic value of insulinlike growth factor I and its binding protein in patients with alcohol-induced liver disease. EMALD group

    DEFF Research Database (Denmark)

    Møller, Søren; Becker, Povl Ulrik; Juul, A

    1996-01-01

    Insulinlike growth factor I (IGF-I) is a single-polypeptide chain with important anabolic and endocrine activities. The liver is the major source of IGF-I and its binding protein, IGFBP-3. Circulating concentrations of IGF-I and IGFBP-3 are decreased in patients with chronic liver disease...... and correlate with the severity. The aim of this study was to assess the additional prognostic value of IGF-I and IGFBP-3 in patients entered in a large multicenter study (EMALD). Three hundred thirty-seven patients with alcohol-induced liver disease were studied in a randomized placebo-controlled trial...... of malotilate with a mean follow-up period of 569 days (range, 7-1,544). A multivariate Cox regression analysis of pertinent clinical and biochemical variables showed a significant independent prognostic value of years of alcohol intake, coagulation factors 2, 7, and 10, alkaline phosphatases, serum creatinine...

  15. Core-level spectra and binding energies of transition metal nitrides by non-destructive x-ray photoelectron spectroscopy through capping layers

    International Nuclear Information System (INIS)

    Greczynski, G.; Primetzhofer, D.; Lu, J.; Hultman, L.

    2017-01-01

    Highlights: • First non-destructive measurements of XPS core level binding energies for group IVb-VIb transition metal nitrides are presented. • All films are grown under the same conditions and analyzed in the same instrument, providing a useful reference for future XPS studies. • Extracted core level BE values are more reliable than those obtained from sputter-cleaned N-deficient surfaces. • Comparison to Ar+-etched surfaces reveals that even mild etching conditions result in the formation of a nitrogen-deficient surface layer. • The N/metal concentration ratios from capped samples are found to be 25-90% higher than those from the corresponding ion-etched surfaces. - Abstract: We present the first measurements of x-ray photoelectron spectroscopy (XPS) core level binding energies (BE:s) for the widely-applicable group IVb-VIb polycrystalline transition metal nitrides (TMN’s) TiN, VN, CrN, ZrN, NbN, MoN, HfN, TaN, and WN as well as AlN and SiN, which are common components in the TMN-based alloy systems. Nitride thin film samples were grown at 400 °C by reactive dc magnetron sputtering from elemental targets in Ar/N 2 atmosphere. For XPS measurements, layers are either (i) Ar + ion-etched to remove surface oxides resulting from the air exposure during sample transfer from the growth chamber into the XPS system, or (ii) in situ capped with a few nm thick Cr or W overlayers in the deposition system prior to air-exposure and loading into the XPS instrument. Film elemental composition and phase content is thoroughly characterized with time-of-flight elastic recoil detection analysis (ToF-E ERDA), Rutherford backscattering spectrometry (RBS), and x-ray diffraction. High energy resolution core level XPS spectra acquired with monochromatic Al Kα radiation on the ISO-calibrated instrument reveal that even mild etching conditions result in the formation of a nitrogen-deficient surface layer that substantially affects the extracted binding energy values. These

  16. Core-level spectra and binding energies of transition metal nitrides by non-destructive x-ray photoelectron spectroscopy through capping layers

    Energy Technology Data Exchange (ETDEWEB)

    Greczynski, G., E-mail: grzgr@ifm.liu.se [Thin Film Physics Division, Department of Physics (IFM), Linköping University, SE-581 83 Linköping (Sweden); Primetzhofer, D. [Department of Physics and Astronomy, The Ångström Laboratory, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Lu, J.; Hultman, L. [Thin Film Physics Division, Department of Physics (IFM), Linköping University, SE-581 83 Linköping (Sweden)

    2017-02-28

    Highlights: • First non-destructive measurements of XPS core level binding energies for group IVb-VIb transition metal nitrides are presented. • All films are grown under the same conditions and analyzed in the same instrument, providing a useful reference for future XPS studies. • Extracted core level BE values are more reliable than those obtained from sputter-cleaned N-deficient surfaces. • Comparison to Ar+-etched surfaces reveals that even mild etching conditions result in the formation of a nitrogen-deficient surface layer. • The N/metal concentration ratios from capped samples are found to be 25-90% higher than those from the corresponding ion-etched surfaces. - Abstract: We present the first measurements of x-ray photoelectron spectroscopy (XPS) core level binding energies (BE:s) for the widely-applicable group IVb-VIb polycrystalline transition metal nitrides (TMN’s) TiN, VN, CrN, ZrN, NbN, MoN, HfN, TaN, and WN as well as AlN and SiN, which are common components in the TMN-based alloy systems. Nitride thin film samples were grown at 400 °C by reactive dc magnetron sputtering from elemental targets in Ar/N{sub 2} atmosphere. For XPS measurements, layers are either (i) Ar{sup +} ion-etched to remove surface oxides resulting from the air exposure during sample transfer from the growth chamber into the XPS system, or (ii) in situ capped with a few nm thick Cr or W overlayers in the deposition system prior to air-exposure and loading into the XPS instrument. Film elemental composition and phase content is thoroughly characterized with time-of-flight elastic recoil detection analysis (ToF-E ERDA), Rutherford backscattering spectrometry (RBS), and x-ray diffraction. High energy resolution core level XPS spectra acquired with monochromatic Al Kα radiation on the ISO-calibrated instrument reveal that even mild etching conditions result in the formation of a nitrogen-deficient surface layer that substantially affects the extracted binding energy

  17. Analysis of PV system's values beyond energy - by country and stakeholder

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Polo, A.; Hass, R.; Suna, D.

    2008-03-15

    This report for the International Energy Agency (IEA) made by Task 10 of the Photovoltaic Power Systems (PVPS) programme and PV-Up-Scale analyses, identifies, evaluates and quantifies the major values and benefits of urban scale photovoltaics (PV) based on country and stakeholder specifics. The mission of the Photovoltaic Power Systems Programme is to enhance the international collaboration efforts which accelerate the development and deployment of photovoltaic solar energy. The values evaluated and quantified in this report are categorised under the following groups: Avoiding fossil fuels, environmental benefits, benefits for electric utilities, industry development and employment benefits and the customer's individual benefits. The relevance of PV to meeting peak demand is discussed, as are the benefits for architects and building developers.

  18. Freezing and extreme-value statistics in a random energy model with logarithmically correlated potential

    International Nuclear Information System (INIS)

    Fyodorov, Yan V; Bouchaud, Jean-Philippe

    2008-01-01

    We investigate some implications of the freezing scenario proposed by Carpentier and Le Doussal (CLD) for a random energy model (REM) with logarithmically correlated random potential. We introduce a particular (circular) variant of the model, and show that the integer moments of the partition function in the high-temperature phase are given by the well-known Dyson Coulomb gas integrals. The CLD freezing scenario allows one to use those moments for extracting the distribution of the free energy in both high- and low-temperature phases. In particular, it yields the full distribution of the minimal value in the potential sequence. This provides an explicit new class of extreme-value statistics for strongly correlated variables, manifestly different from the standard Gumbel class. (fast track communication)

  19. Freezing and extreme-value statistics in a random energy model with logarithmically correlated potential

    Energy Technology Data Exchange (ETDEWEB)

    Fyodorov, Yan V [School of Mathematical Sciences, University of Nottingham, Nottingham NG72RD (United Kingdom); Bouchaud, Jean-Philippe [Science and Finance, Capital Fund Management 6-8 Bd Haussmann, 75009 Paris (France)

    2008-09-19

    We investigate some implications of the freezing scenario proposed by Carpentier and Le Doussal (CLD) for a random energy model (REM) with logarithmically correlated random potential. We introduce a particular (circular) variant of the model, and show that the integer moments of the partition function in the high-temperature phase are given by the well-known Dyson Coulomb gas integrals. The CLD freezing scenario allows one to use those moments for extracting the distribution of the free energy in both high- and low-temperature phases. In particular, it yields the full distribution of the minimal value in the potential sequence. This provides an explicit new class of extreme-value statistics for strongly correlated variables, manifestly different from the standard Gumbel class. (fast track communication)

  20. Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces

    International Nuclear Information System (INIS)

    Wei, X J; Liu, Y P; Han, S P

    2015-01-01

    A Fe(100) surface containing Ti, C, and N was constructed and optimized to study the placeholder binding energy of the Ti, C, and N surface atoms; this was achieved by searching the transition state with the LST (linear synchronous transit) method of the CASTEP (Cambridge Serial Total Energy Package) module. Also, the authors analyzed electron structures to determine how Ti, C, and N atoms strengthen the Fe(100) surface. The results show that when Ti, C, or N atoms take placeholder alone, or simultaneously at the Fe(100) surface, the structure stability is at its best. When including Ti, C, and N as solid solutions on the Fe(100) surface, orbital electrons of Fe3d, Ti3d, C2p, and N2p hybridize near the Fermi level; the number of electronic bonding peaks increase and bonding capacity enhances. Also, a large amount of covalent bonds formed. Covalent bonds and metallic bond coexisted. (paper)

  1. Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer

    International Nuclear Information System (INIS)

    Heger, Matthias; Suhm, Martin A.; Mata, Ricardo A.

    2014-01-01

    The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about −121 cm −1 upon dimerization, somewhat more than in the anharmonic experiment (−111 cm −1 )

  2. Positive XPS binding energy shift of supported Cu{sub N}-clusters governed by initial state effects

    Energy Technology Data Exchange (ETDEWEB)

    Peters, S.; Peredkov, S. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); Al-Hada, M. [Department of Physics, College of Education and Linguistics, University of Amran (Yemen); Neeb, M., E-mail: matthias.neeb@helmholtz-berlin.de [Helmholtz-Zentrum Berlin, Wilhelm-Conrad-Röntgen-Campus Adlershof, Elektronenspeicherring BESSY II, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Eberhardt, W. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); DESY, Center for Free Electron Laser Science (CFEL), Notkestr. 85, 22607 Hamburg (Germany)

    2014-01-01

    Highlights: • Size dependent initial and final state effects of mass-selected deposited clusters. • Initial state effect dominates positive XPS shift in supported Cu-clusters. • Size dependent Coulomb correlation shift in the Auger final state of Cu cluster. • Size-dependent Auger parameter analysis. • Positive XPS shift differs from negative surface core level shift in crystalline copper. - Abstract: An initial state effect is established as origin for the positive 2p core electron binding energy shift found for Cu{sub N}-clusters supported by a thin silica layer of a p-doped Si(1 0 0) wafer. Using the concept of the Auger parameter and taking into account the usually neglected Coulomb correlation shift in the Auger final state (M{sub 4,5}M{sub 4,5}) it is shown that the initial state shift is comparable to the measured XPS shift while the final state relaxation shift contributes only marginally to the binding energy shift. The cluster results differ from the negative surface core-level shift of crystalline copper which has been explained in terms of a final state relaxation effect.

  3. Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Special mathematics, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)

    2013-10-15

    Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities.

  4. The value of co-locating energy storage with wind resources

    Energy Technology Data Exchange (ETDEWEB)

    Fox, C. [Victoria Univ., BC (Canada). Inst. for Integrated Energy Systems

    2010-07-01

    This PowerPoint presentation discussed the value of wind energy storage systems. The systems can be used to downsize transmission requirements and to minimize reliability and forecast uncertainty. Revenue factors in relation to wind power energy storage are determined by the amount of wind power produced each hour with the wind farm capacity and hourly electricity price. Case studies of a wind farm in Ontario over a period of 20 years were used to determine capacity and revenue factors as well as gross revenues. The maximum revenue factor was determined by multiplying the greatest wind energy output by the highest electricity prices. A hybrid wind farm energy storage system was designed to determine energy storage discharges and charges to and from the grid at pool prices. The method allowed for time-shifts in wind generation resources and downsized transmission requirements for remote resources. The mixed integer linear program model co-optimized revenues from the wind farm and the energy storage facility. Combined output was constrained to the transmission capacity. Transmission losses were neglected, and capital costs were considered. Future studies are needed to determine levelized electricity costs under different load growth scenarios. tabs., figs.

  5. The value of energy storage in South Korea’s electricity market: A Hotelling approach

    International Nuclear Information System (INIS)

    Shcherbakova, Anastasia; Kleit, Andrew; Cho, Joohyun

    2014-01-01

    Highlights: • We evaluate lifetime economic potential for energy arbitrage in South Korea. • We simulate lifetime energy flows and profits for small price-taking NaS and Li-ion batteries. • We devise optimal battery operating strategy using Hotelling’s depletion rule. • Cumulative profits depend on intraday price differences and social discount rate. • At current electricity prices, neither battery generates enough arbitrage revenue to offset capital costs. - Abstract: In this study we evaluate the economic potential for energy arbitrage by simulating operation and resulting profits of a small price-taking storage device in South Korea’s electricity market. As demand for electricity continues to grow, maintaining a balanced power system at all times has become more challenging in Korea and other developed nations. Along with demand response programs and increased renewable energy utilization, energy storage devices may provide a viable way to contribute to diurnal peak demand shaving. In some parts of the U.S. storage arbitrage has proven to be profitable. Treating a battery’s ability to charge and discharge as a scarce resource, we apply the Hotelling (1931) rule to determine a strategy for maximizing the value of the battery. Results show that present market conditions in South Korea do not provide sufficient economic incentives for energy arbitrage using sodium–sulfur (NaS) or lithium-ion (Li-ion) batteries, with the capital cost of the storage devices exceeding potential revenues

  6. Binding Energy of Quantum Bound States in X-shaped Nanowire Intersection

    Science.gov (United States)

    2014-01-01

    α0)〉 = 3~2 mb2 ( 2α0 + 2 11 ) = 6~2 mb2 ( α0 + 1 11 ) = 1.058 ~2 ma2 ∆2 (111) The threshold energy is found to be Et = π2~2 2mw2 (112) Since the...energy (Eb) of the electron taking the threshold energy as zero level is given by Eb = −Emin = −1.058 ~2 ma2 ∆2 = −4.232 ~ 2 mw2 cos2(θ1 − θ2

  7. The future value of electrical energy storage in the UK with generator intermittency

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2004-07-01

    The intermittent nature of renewable energy sources increases the need for storage of electric power - the need is greatest in the case of wind power. This study looked at the potential value of power storage as a means of coping with variable power demand which, in the case of wind power, is itself intermittent. The benefits of using storage for part of the reserve needs compared with the reserve in the form of part-loaded conventional forms of generation was a feature of the study. The benefits were assessed in terms of (a) savings in fuel costs associated with balancing the systems; (b) carbon dioxide emissions, and (c) the additional amount of wind energy that can be absorbed. The work was conducted as part of the a UK DTI programme on New and Renewable Energy Sources.

  8. Free energy and plaquette expectation value for gluons on the lattice, in three dimensions

    International Nuclear Information System (INIS)

    Panagopoulos, H.; Skouroupathis, A.; Tsapalis, A.

    2006-01-01

    We calculate the perturbative value of the free energy in lattice QCD in three dimensions, up to three loops. Our calculation is performed using the Wilson formulation for gluons in SU(N) gauge theories. The free energy is directly related to the average plaquette. To carry out the calculation, we compute the coefficients involved in the perturbative expansion of the Free Energy up to three loops, using an automated set of procedures developed by us in Mathematica. The dependence on N is shown explicitly in our results. For purposes of comparison, we also present the individual contributions from every diagram. These have been obtained by means of two independent calculations, in order to cross check our results

  9. The future value of electrical energy storage in the UK with generator intermittency

    International Nuclear Information System (INIS)

    2004-01-01

    The intermittent nature of renewable energy sources increases the need for storage of electric power - the need is greatest in the case of wind power. This study looked at the potential value of power storage as a means of coping with variable power demand which, in the case of wind power, is itself intermittent. The benefits of using storage for part of the reserve needs compared with the reserve in the form of part-loaded conventional forms of generation was a feature of the study. The benefits were assessed in terms of (a) savings in fuel costs associated with balancing the systems; (b) carbon dioxide emissions, and (c) the additional amount of wind energy that can be absorbed. The work was conducted as part of the a UK DTI programme on New and Renewable Energy Sources

  10. A quantitative assessment of the determinants of the net energy value of biofuels

    International Nuclear Information System (INIS)

    Bureau, Jean-Christophe; Disdier, Anne-Celia; Gauroy, Christine; Treguer, David

    2010-01-01

    Many studies have investigated the net energy balance of biofuel products (in terms of savings on fossil fuels) and assessed the reductions in greenhouse gas emissions from substituting biofuels for fossil fuel. These studies provide very different results, with net balance ranging from highly positive to negative. Our study analyses a large sample of these studies by retrieving the main parameters used and converting them into units of measurement that are comparable. This information is used to unravel the main determinants of the differences in net energy value across studies. Our approach relies on descriptive statistics and econometric estimates based on a meta-analysis methodology. Our results suggest that the large variability across studies can be explained by the degree to which particular inputs (i.e. nitrogen, farm labor) are controlled for, and the way fossil energy consumption is allocated to the various co-products.

  11. Calculating p-values and their significances with the Energy Test for large datasets

    Science.gov (United States)

    Barter, W.; Burr, C.; Parkes, C.

    2018-04-01

    The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.

  12. Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Haruki Nakamura

    2012-09-01

    Full Text Available We have developed a method for estimating protein-ligand binding free energy (DG based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the DG value statistically by the average values of the van der Waals and electrostatic interactions between each amino acid of the target protein and the ligand molecule. In addition, we introduced fluctuations in the accessible surface area (ASA and dihedral angles of the protein-ligand complex system as the entropy terms of the DG estimation. The present method included the fluctuation term of structural change of the protein and the effective dielectric constant. We applied this method to 34 protein-ligand complex structures. As a result, the correlation coefficient between the experimental and calculated DG values was 0.81, and the average error of DG was 1.2 kcal/mol with the use of the fixed parameters. These results were obtained from a 2 nsec molecular dynamics simulation.

  13. Numerical comparison of atomic binding energies calculated by Thomas-Fermi like formulas

    International Nuclear Information System (INIS)

    Donnamaria, M.C.; Castro, E.A.; Fernandez, F.M.

    1985-01-01

    We apply in an exhaustive way formulas of Thomas-Fermi nature to determine atomic ground state energies. Results are compared with Hartree-Fock SCF data and the different methods are analysed in a comparative fashion. (authors)

  14. Mechanical Control of ATP Synthase Function: Activation Energy Difference between Tight and Loose Binding Sites

    KAUST Repository

    Beke-Somfai, Tamás; Lincoln, Per; Nordén, Bengt

    2010-01-01

    Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations

  15. Binding energy and momentum distribution of nuclear matter using Green's function methods

    International Nuclear Information System (INIS)

    Ramos, A.; Dickhoff, W.H.; Polls, A.

    1991-01-01

    The influence of hole-hole (h-h) propagation in addition to the conventional particle-particle (p-p) propagation, on the energy per particle and the momentum distribution is investigated for the v 2 central interaction which is derived from Reid's soft-core potential. The results are compared to Brueckner-Hartree-Fock calculations with a continuous choice for the single-particle (SP) spectrum. Calculation of the energy from a self-consistently determined SP spectrum leads to a lower saturation density. This result is not corroborated by calculating the energy from the hole spectral function, which is, however, not self-consistent. A generalization of previous calculations of the momentum distribution, based on a Goldstone diagram expansion, is introduced that allows the inclusion of h-h contributions to all orders. From this result an alternative calculation of the kinetic energy is obtained. In addition, a direct calculation of the potential energy is presented which is obtained from a solution of the ladder equation containing p-p and h-h propagation to all orders. These results can be considered as the contributions of selected Goldstone diagrams (including p-p and h-h terms on the same footing) to the kinetic and potential energy in which the SP energy is given by the quasiparticle energy. The results for the summation of Goldstone diagrams leads to a different momentum distribution than the one obtained from integrating the hole spectral function which in general gives less depletion of the Fermi sea. Various arguments, based partly on the results that are obtained, are put forward that a self-consistent determination of the spectral functions including the p-p and h-h ladder contributions (using a realistic interaction) will shed light on the question of nuclear saturation at a nonrelativistic level that is consistent with the observed depletion of SP orbitals in finite nuclei

  16. Binding energy and momentum distribution of nuclear matter using Green's function methods

    International Nuclear Information System (INIS)

    Ramos, A.; Dickhoff, W.H.; Polls, A.

    1990-07-01

    The influence of hole-hole (hh) propagation in addition to the conventional particle-particle (pp) propagation on the energy per particle and the momentum distribution is investigated for two central interactions (v 2 and v 2 l=0 ) which are derived from Reid's soft core potential. The results are compared to Brueckner-Hartree-Fock calculations with a continuous choice for the single-particle (sp) spectrum. Calculation of the energy from a self-consistently determined sp spectrum leads to a lower saturation density. This result is not corroborated by calculating the energy from the hole spectral function which is, however, not self-consistent. A generalization of previous calculations of the momentum distribution based on a Goldstone diagram expansion is introduced which allows the inclusion of hh contributions to all orders. From this result an alternative calculation of the kinetic energy is obtained. In addition, a direct calculation of the potential energy is presented which is obtained from a solution of the ladder equation containing pp and hh propagation to all orders. These results can be considered as the contributions of selected Goldstone diagrams (including pp and hh terms on the same footing) to the kinetic and potential energy in which the sp energy is given by the quasi-article energy. The results for the summation of Goldstone diagrams leads to a different momentum distribution than the one obtained from integrating the hole spectral function which in general gives less depletion of the Fermi sea. Various arguments, based partly on the results that are obtained, are put forward that a self-consistent determination of the spectral functions including the pp and hh ladder contributions (using a realistic interaction) will shed light on the question of nuclear saturation at a non-relativistic level which is consistent with the observed depletion of sp orbitals in finite nuclei. (Author) (51 refs., 3 tabs., 15 figs)

  17. Developing a Novel Hydrogen Sponge with Ideal Binding Energy and High Surface Area for Practical Hydrogen Storage

    Energy Technology Data Exchange (ETDEWEB)

    Chung, T. C. Mike

    2018-04-19

    This Phase I (5 quarters) research project was to examine the validity of a new class of boron-containing polymer (B-polymer) frameworks, serving as the adsorbents for the practical onboard H2 storage applications. Three B-polymer frameworks were synthesized and investigated, which include B-poly(butyenylstyrene) (B-PBS) framework (A), B-poly(phenyldiacetyene) (B-PPDA) framework (B), and B-poly(phenyltriacetylene) (B-PPTA) framework (C). They are 2-D polymer structures with the repeating cyclic units that spontaneously form open morphology and the B-doped (p-type) π-electrons delocalized surfaces. The ideal B-polymer framework shall exhibit open micropores (pore size in the range of 1-1.5nm) with high surface area (>3000 m2/g), and the B-dopants in the conjugated framework shall provide high surface energy for interacting with H2 molecules (an ideal H2 binding energy in the range of 15-25 kJ/mol). The pore size distribution and H2 binding energy were investigated at both Penn State and NREL laboratories. So far, the experimental results show the successful synthesis of B-polymer frameworks with the relatively well-defined planar (2-D) structures. The intrinsically formed porous morphology exhibits a broad pore size distribution (in the range of 0.5-10 nm) with specific surface area (~1000 m2/g). The miss-alignment between 2-D layers may block some micropore channels and limit gas diffusion throughout the entire matrix. In addition, the 2-D planar conjugated structure may also allow free π-electrons delocalization throughout the framework, which significantly reduces the acidity of B-moieties (electron-deficiency).The resulting 2-D B-polymer frameworks only exhibit a small increase of H2 binding energy in the range of 8-9 KJ/mole (quite constant over the whole sorption range).

  18. Investigation of value and costs of wind energy in the electric system. Report - Final meeting, Paris, 30 January 2013

    International Nuclear Information System (INIS)

    2013-01-01

    This document contains five Power Point presentations which respectively address: the values and costs of wind energy in the electric system (economic assessment of wind energy in the French electric system), the analysis principles and methods (economic assessment and comparison of two scenarios defined by six different parameters: consumption, energy price, wind energy deployment, evolution of the nuclear fleet, nuclear load factor, potential of demand side management), the analysis of the energy substitution value, the value analysis of the peak management, and the impact on infrastructures and system services

  19. The market value of energy efficiency: What have we learned? What do we still need to learn?

    International Nuclear Information System (INIS)

    Lee, D.; Nevin, R.; Farhar, B.C.

    1998-01-01

    The Environmental Protection Agency (EPA) and the Department of Energy (DOE) at the National Energy Renewable Laboratory (NREL) are investigating the market value of energy efficiency in residential homes. The demonstrated market value for energy efficiency is crucial to the success of EPA's ENERGY STAR Homes Program, providing market information to builders who are deciding whether to construct ENERGY STAR Homes, to lenders who may want to understand the performance of mortgages for energy-efficient homes, and to home owners seeking returns on additional investments in energy-efficient homes. The paper discusses the current dilemma facing the ENERGY STAR Homes Program and the need to demonstrate the value of energy efficiency. The paper presents a brief literature review of past studies on the market value of energy efficiency, as well as a recent analysis on the American Housing Survey. this study suggests that property values increase by $20 to $24 for every $1 reduction in annual fuel bill. Finally, the paper concludes with a summary of a joint research project between EPA and NREL on the market value of ENERGY STAR Homes, and the potential implications of this research

  20. Value of spatial planning for large mining and energy complexes. [Yugoslavia

    Energy Technology Data Exchange (ETDEWEB)

    Matko, Z; Spasic, N

    1982-01-01

    In the example of the Kosovo complex (Socialist Federated Republic of Yugoslovia) an examination is made of the value of developing a spatial plan for the territory of large mining-energy complexes. The goals and expected results of spatial planning are discussed. The open method of working lignite, fuel shale and other fossil energy raw material fields at the modern level of development of technology, in addition to large-volume physical interferences in space, causes considerable structural changes of functional-economic, socioeconomic and psychological-sociological nature in the direct zone of influence of the mining-energy complex. Improvement in technology of working a lignite field does not guarantee in the near future any solutions in developing the mining-energy complexes, and therefore it is necessary to count on considerable volume of degradation of space which is governed by the existing technology. Under these conditions detailed planning and regulation of space is especially important, if one views them as a component part of long term policy for development of the mining energy complex and the zones of its influence.

  1. Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

    International Nuclear Information System (INIS)

    Henke, Paul S.; Mak, Chi H.

    2014-01-01

    The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg 2+ that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure

  2. Regulation of insulin-like growth factor binding proteins in young growing animals by alteration of energy status.

    Science.gov (United States)

    Dauncey, M J; Rudd, B T; White, D A; Shakespear, R A

    1993-09-01

    The regulation of plasma insulin-like growth factor binding proteins (IGFBPs) by energy status has been assessed in 2-month-old pigs. Energy balance was modified by altering thermoregulatory demand and energy intake, with litter-mates being kept for several weeks at either 35 or 10 degrees C on a high (H) or low (L) level of food intake (where H = 2L); plasma samples were taken 20-24 h after the last meal. The two major forms of circulating IGFBP, as estimated by Western blot analysis, were identified putatively as IGFBP-2 and IGFBP-3 (relative molecular weights of 34 and 40-45 kDa respectively). There were significant differences in IGFBP profiles between the four treatment groups of 35H, 35L, 10H and 10L: the 40-45 kDa IGFBP (putative IGFBP-3) was elevated both in the warm and on a high food intake (P < 0.001), and there was a marked reciprocal relation between the 40-45 and 34 kDa IGFBPs. The relative concentration of the 34 kDa IGFBP (putative IGFBP-2) was greatest in the 10L and least in the 35H group. It is concluded that long-term alterations in energy balance, induced by changes in either intake or thermoregulatory demand, can significantly affect the plasma profile of IGFBPs during the first two months of life.

  3. Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

    Energy Technology Data Exchange (ETDEWEB)

    Henke, Paul S. [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Mak, Chi H., E-mail: cmak@usc.edu [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Center of Applied Mathematical Sciences, University of Southern California, Los Angeles, California 90089 (United States)

    2014-08-14

    The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg{sup 2+} that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

  4. Binding free energy and counterion release for adsorption of the antimicrobial peptide lactoferricin B on a POPG membrane

    Science.gov (United States)

    Tolokh, Igor S.; Vivcharuk, Victor; Tomberli, Bruno; Gray, C. G.

    2009-09-01

    Molecular dynamics (MD) simulations are used to study the interaction of an anionic palmitoyl-oleoyl-phosphatidylglycerol (POPG) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with a POPG bilayer is employed as a model system for studying the details of membrane adsorption selectivity of cationic antimicrobial peptides. Seventy eight 4 ns MD production run trajectories of the equilibrated system, with six restrained orientations of LFCinB at 13 different separations from the POPG membrane, are generated to determine the free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the profile for this relatively large system, a variant of constrained MD and thermodynamic integration is used. A simplified method for relating the free energy profile to the LFCinB-POPG membrane binding constant is employed to predict a free energy of adsorption of -5.4±1.3kcal/mol and a corresponding maximum adsorption binding force of about 58 pN. We analyze the results using Poisson-Boltzmann theory. We find the peptide-membrane attraction to be dominated by the entropy increase due to the release of counterions and polarized water from the region between the charged membrane and peptide, as the two approach each other. We contrast these results with those found earlier for adsorption of LFCinB on the mammalianlike palmitoyl-oleoyl-phosphatidylcholine membrane.

  5. Evaluation of energy spectral information in nuclear imaging and investigation of protein binding of cationic radionuclides by lactoferrin. Comprehensive progress report, October 1, 1977-September 30, 1980

    Energy Technology Data Exchange (ETDEWEB)

    Hoffer, P. B.

    1980-06-10

    Construction of an Anger camera-computer system which allows collection of both the position and energy signals from events detected by the scintillation camera has been completed. The system allows correction of energy response non-uniformity of the detector and facilitates research related to effects of energy discrimination in radionuclide scintigraphy. The system consists of electronic hardware to transmit and digitize the energy signal, software to record and process that signal in conjunction with spatial positioning signals, and additional hardware for recording the processed images so that they can be evaluated by observers. Preliminary results indicate that the system is useful in evaluating clinical images. Assymetric (eccentric) energy windows do improve image quality and are of value in improving detection of lesions on liver scintigraphs. The mechanisms by which Ga-67 is taken up in infection and tumor has been elucidated, and the uptake of radiogallium in microorganisms as a function of its interaction with siderophores was also studied. The primary function of these low molecular weight compounds is to trap ferric ion. However, gallium may be substituted for ferric ion and becomes trapped within the microorganism. The uptake of radiogallium by neutrophils and the role that lactoferrin plays in both intracellular localization of radiogallium and subsequent deposition of the radionuclide at sites of infection were also studied. Investigation of ferric ion analogs reveals definate differences in the affinity of these metals for binding molecules which helps explain their biologic activity. While ferric ion has the strongest affinity for such molecules, gallium has very high affinity for siderophores, moderate affinity for lactoferrin, and lower affinity for transferrin. The relative affinity of indium for these molecules is in approximately the reverse order.

  6. The role of charge symmetry breaking in binding energy difference of 17F-17O, 15O-15N mirror nuclei

    International Nuclear Information System (INIS)

    Asghari, M.

    2004-01-01

    Charge symmetry breaking potential due to the exchange of pseudoscalar(π-η),(π-η') and vector(ρ-ω) mesons in mirror nuclei are considered. With the computation of coulomb energy along with the present charge symmetry breaking effects provide a reasonably accurate description of the binding energy differences between mirror nuclei

  7. The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

    Science.gov (United States)

    Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

    The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.

  8. National and local energy market. Consumer as final step of the value chain

    International Nuclear Information System (INIS)

    Antonioli, B.

    2008-01-01

    Consumer as final step of the value chain - The reorganization of the energy market, together with an increase in the mobility of resources and the evolution of supply, have reduced borders between national and local market, and both regulatory policies and players' strategies have to consider these renewed environment. The goal of this paper is to make some considerations about the dimension and the interactions between national and locals, up-stream and downstream energy markets, both in terms of value chain phases regulation and of the impact on firms' organization and on the industry as a whole. We want to highlight evident problems of coordination of different rules, the necessity to define a clear national industrial policy (not fragmented at local level), as well as the relevance of the end user prices regulation for liberalized market. In particular, this kind of regulation seems to represent a key point of the current discussion between operators and the energy Authority. The end users price regulation present some critical aspects related to its (contested) limited contribution to a real price competition but, on the other side, had to be considered as a strong protection for domestic customers, as well as a way to reduce information asymmetry. [it

  9. The value of electricity storage in energy-only electricity markets

    Science.gov (United States)

    McConnell, D.; Forcey, T.; Sandiford, M.

    2015-12-01

    Price volatility and the prospect of increasing renewable energy generation have raised interest in the potential opportunities for storage technologies in energy-only electricity markets. In this paper we explore the value of a price-taking storage device in such a market, the National Electricity Market (NEM) in Australia. Our analysis suggests that under optimal operation, there is little value in having more than six hours of storage in this market. However, the inability to perfectly forecast wholesale prices, particularly extreme price spikes, may warrant some additional storage. We found that storage devices effectively provide a similar service as peak generators (such as Open Cycle Gas Turbines) and are similarly dependent on and exposed to extreme price events, with revenue for a merchant generator highly skewed to a few days of the year. In contrast to previous studies, this results in the round trip efficiency of the storage being relatively insignificant. Financing using hedging strategies similar to a peak generator effectively reduces the variability of revenue and exposure of storage to extreme prices. Our case study demonstrates that storage may have a competitive advantage over other peaking generators on the NEM, due to its ability to earn revenue outside of extreme peak events. As a consequence the outlook for storage options on the NEM is dependent on volatility, in turn dependent on capacity requirements. Further to this, increased integration of renewable energy may both depend on storage and improve the outlook for storage in technologies in electricity markets.

  10. Hypernuclear interactions and the binding energies of Λ and ΛΛ hypernuclei

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Usmani, Q.N.

    1988-01-01

    By use of variational calculations a reasonable hadronic description is obtained of the s-shell hypernuclei, of /sub Λ/ 9 Be, and of the well depth, with ΛN forces which are consistent with Λp scattering and which are quite strongly spin-dependent, with reasonable TPE ΛNN forces with strongly repulsive dispersive-type ΛNN forces. For the latter we also consider a spin-dependent version which is somewhat favored by our analysis. /sub Λ/ 9 Be is treated as a 2α + Λ system and is significantly overbound, ≅1 MeV, if only αα and αΛ potentials are used. An ααΛ potential obtained from the ΛNN forces nicely accounts for this overbinding. The ΛΛ hypernuclei /sub ΛΛ/ 6 He and /sub ΛΛ/ 10 Be are treated as α + 2Λ and 2α + 2Λ systems. Use of the /sub ΛΛ/ 10 Be event gives ≅1.5 MeV too little binding for /sub ΛΛ/ 6 He. The 1 S 0 ΛΛ potential obtained from /sub ΛΛ/ 10 Be is quite strongly attractive, comparable to the ΛN and also to the NN potential without OPE. 18 refs

  11. Donor impurity binding energies of coaxial GaAs / Alx Ga1 - x As cylindrical quantum wires in a parallel applied magnetic field

    Science.gov (United States)

    Tshipa, M.; Winkoun, D. P.; Nijegorodov, N.; Masale, M.

    2018-04-01

    Theoretical investigations are carried out of binding energies of a donor charge assumed to be located exactly at the center of symmetry of two concentric cylindrical quantum wires. The intrinsic confinement potential in the region of the inner cylinder is modeled in any one of the three profiles: simple parabolic, shifted parabolic or the polynomial potential. The potential inside the shell is taken to be a potential step or potential barrier of a finite height. Additional confinement of the charge carriers is due to the vector potential of the axial applied magnetic field. It is found that the binding energies attain maxima in their variations with the radius of the inner cylinder irrespective of the particular intrinsic confinement of the inner cylinder. As the radius of the inner cylinder is increased further, the binding energies corresponding to either the parabolic or the polynomial potentials attain minima at some critical core-radius. Finally, as anticipated, the binding energies increase with the increase of the parallel applied magnetic field. This behaviour of the binding energies is irrespective of the particular electric potential of the nanostructure or its specific dimensions.

  12. Monte Carlo simulations of the cellular S-value, lineal energy and RBE for BNCT

    International Nuclear Information System (INIS)

    Liu Chingsheng; Tung Chuanjong

    2006-01-01

    Due to the non-uniform uptake of boron-containing pharmaceuticals in cells and the short-ranged alpha and lithium particles, microdosimetry provides useful information on the cellular dose and response of boron neutron capture therapy (BNCT). Radiation dose and quality in BNCT may be expressed in terms of the cellular S-value and the lineal energy spectrum. In the present work, Monte Carlo simulations were performed to calculate these microdosimetric parameters for different source-target configurations and sizes in cells. The effective relative biological effectiveness (RBE) of the Tsing Hua Open-pool Reactor (THOR) epithermal neutron beam was evaluated using biological weighting functions that depended on the lineal energy. RBE changes with source-target configurations and sizes were analyzed. (author)

  13. Dynamic Average-Value Modeling of Doubly-Fed Induction Generator Wind Energy Conversion Systems

    Science.gov (United States)

    Shahab, Azin

    In a Doubly-fed Induction Generator (DFIG) wind energy conversion system, the rotor of a wound rotor induction generator is connected to the grid via a partial scale ac/ac power electronic converter which controls the rotor frequency and speed. In this research, detailed models of the DFIG wind energy conversion system with Sinusoidal Pulse-Width Modulation (SPWM) scheme and Optimal Pulse-Width Modulation (OPWM) scheme for the power electronic converter are developed in detail in PSCAD/EMTDC. As the computer simulation using the detailed models tends to be computationally extensive, time consuming and even sometimes not practical in terms of speed, two modified approaches (switching-function modeling and average-value modeling) are proposed to reduce the simulation execution time. The results demonstrate that the two proposed approaches reduce the simulation execution time while the simulation results remain close to those obtained using the detailed model simulation.

  14. Relationship of human values and energy beliefs to nuclear power attitude

    International Nuclear Information System (INIS)

    Rankin, W.L.; Nealey, S.M.

    1978-11-01

    This executive summary highlights the major findings of a nuclear power mail-out survey administered to a random sample of Washington residents, a random sample of nuclear neighbors from the region around the Hanford Reservation, and a random sample of Washington environmentalists. The purpose of the research was twofold. First, it investigated the relationship of human values to one's attitude about the continued development of nuclear power. Second, it investigated the relationship of general energy beliefs and beliefs about specific nuclear power issues to one's attitude about the continued development of nuclear power. The findings are presented in summary form by posing and answering questions of policy relevance to the Department of Energy

  15. Tsallis’ non-extensive free energy as a subjective value of an uncertain reward

    Science.gov (United States)

    Takahashi, Taiki

    2009-03-01

    Recent studies in neuroeconomics and econophysics revealed the importance of reward expectation in decision under uncertainty. Behavioral neuroeconomic studies have proposed that the unpredictability and the probability of an uncertain reward are distinctly encoded as entropy and a distorted probability weight, respectively, in the separate neural systems. However, previous behavioral economic and decision-theoretic models could not quantify reward-seeking and uncertainty aversion in a theoretically consistent manner. In this paper, we have: (i) proposed that generalized Helmholtz free energy in Tsallis’ non-extensive thermostatistics can be utilized to quantify a perceived value of an uncertain reward, and (ii) empirically examined the explanatory powers of the models. Future study directions in neuroeconomics and econophysics by utilizing the Tsallis’ free energy model are discussed.

  16. Energy values and estimation of power generation potentials of some non-woody biomass species

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, M; Patel, S K [National Institute of Technology, Rourkela (India)

    2008-07-01

    In view of high energy potentials in non-woody biomass species and an increasing interest in their utilization for power generation, an attempt has been made in this study to assess the proximate analysis and energy content of different components of Ocimum canum and Tridax procumbens biomass species (both non-woody), and their impact on power generation and land requirement for energy plantations. The net energy content in Ocimum canum was found to be slightly higher than that in Tridax procumbens. In spite of having higher ash contents, the barks from both the plant species exhibited higher calorific values. The results have shown that approximately 650 and 1,270 hectares of land are required to generate 20,000 kWh/day electricity from Ocimum canum and Tridax procumbens biomass species. Coal samples, obtained from six different local mines, were also examined for their qualities, and the results were compared with those of studied biomass materials. This comparison reveals much higher power output with negligible emission of suspended particulate matters (SPM) from biomass materials.

  17. Improving the energy performance of historic buildings with architectural and cultural values

    DEFF Research Database (Denmark)

    Hansen, Ernst Jan de Place

    2017-01-01

    The thermal performance of solid walls of historic buildings can be improved by external or internal insulation. External insulation is preferred from a technical perspective, but is often disregarded as many such buildings have architectural or cultural values leaving internal insulation.......g. improvement of thermal indoor climate. The paper discusses different motivating factors for improving the thermal performance of solid walls in historic buildings with architectural and cultural values. It is argued that internal insulation, provided that it can be done without resulting in critical moisture...... as the only possible solution. As internal insulation is considered a risky way of improving the thermal performance from a moisture perspective, technically feasible solutions are needed. Further, other arguments than energy saving could convince a building owner to carry out internal insulation, e...

  18. Effect of high-energy electron irradiation of chicken meat on thiobarbituric acid values, shear values, odor, and cooked yield

    International Nuclear Information System (INIS)

    Heath, J.L.; Owens, S.L.; Tesch, S.; Hannah, K.W.

    1990-01-01

    Experiments were conducted to determine whether electron-beam irradiation would affect shear values, yield, odor, and thiobarbituric acid (TBA) values of chicken tissues. Broiler breasts (pectoralis superficialis) and whole thighs were irradiated with an electron-beam accelerator at levels to produce adsorbed doses of 100, 200, and 300 krads on the surface of the sample. The thigh samples were stored for 2, 4, and 8 days before testing for TBA values. The depth to which the radiation had penetrated the pectoralis superficialis muscle was also determined. Radiation penetrated 22 mm into slices of pectoralis superficialis muscle when 100 krad was absorbed by the surface of the tissue. The dose absorbed beneath the tissue surface to a depth of 10 mm was larger than the dose absorbed at the surface. The absorbed dose decreased as the depth of penetration increased. For cooked breast tissue, the shear values and moisture content were not affected by the absorbed radiation. Cooking losses of aged breast tissue were not affected by irradiation, but cooking losses were reduced in breast tissue that had not been aged. Irradiating uncooked thigh and uncooked breast samples produced a characteristic odor that remained after the thighs were cooked but was not detectable after the breast samples were cooked. With two exceptions, no significantly different TBA values were found that could be attributed to irradiation

  19. Total binding energy of heavy positive ions including density treatment of Darwin and Breit corrections

    International Nuclear Information System (INIS)

    Hill, S.H.; Grout, P.J.; March, N.H.

    1987-01-01

    Previous work on the relativistic Thomas-Fermi treatment of total energies of neutral atoms is first generalised to heavy positive ions. To facilitate quantitative contact with the numerical predictions of Dirac-Fock theory, Darwin and Breit corrections are expressed in terms of electron density, and computed using input again from relativistic Thomas-Fermi theory. These corrections significantly improve the agreement between the two seemingly very different theories. (author)

  20. Effects of the atomic environment on the electron binding energies in samarium

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Vénos, Drahoslav; Yushkevich, Y. V.; Perevoshchikov, L. L.; Zhdanov, V. S.

    2016-01-01

    Roč. 207, FEB (2016), s. 38-49 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Sm-149 * atomic environment * electron ginding energy * intermediate-valence state * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.661, year: 2016

  1. Coexistence of a bound state and scattering at the same energy value: a quantum paradox

    International Nuclear Information System (INIS)

    Chabanov, V.M.; Zakhar'ev, B.N.

    1998-01-01

    The example of a multi-channel system which possesses both bound (not quasi-bound !) and scattering states at the same energy value E is demonstrated. A special interaction has ability to confine waves near the origin and simultaneously admit scattering (even with transparency) at the fixed spectral point. These interaction matrices and wave functions can be continued to the whole axis. As another multi-channel peculiarity having no one-channel analogues was found a class of absolutely transparent interaction matrices without bound states

  2. Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters

    International Nuclear Information System (INIS)

    Northby, J.A.; Xie, J.

    1989-01-01

    It is widely believed that the lowest energy configurations for small rare gas clusters have icosahedral symmetry. This contrasts with the bulk crystal structures which have cuboctahedral fcc symmetry. It is of interest to understand the transition between this finite and bulk behavior. To model this transition in rare gas clusters we have undertaken optimization studies within the Lennard-Jones pair potential model. Using a combination of Monte Carlo and Partan Search optimization methods, the lowest energy relaxed structures of Lennard-Jones clusters having icosahedral and cuboctahedral symmetry were found. Studies were performed for complete shell clusters ranging in size from one shell having 13 atoms to 14 shells having 10,179 atoms. It was found that the icosahedral structures are lower in energy than the cuboctahedral structures for cluster sizes having 13 shells or fewer. Additional studies were performed using the more accurate Aziz-Chen [HFD-C] pair potential parameterized for argon. The conclusions appear to be relatively insensitive to the form of the potential. (orig.)

  3. Orbital momentum distribution and binding energies for the complete valence shell of molecular chlorine by electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; McCarthy, I.E.

    1986-10-01

    The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  4. Dual energy X-Ray absorptiometry body composition reference values from NHANES.

    Directory of Open Access Journals (Sweden)

    Thomas L Kelly

    Full Text Available In 2008 the National Center for Health Statistics released a dual energy x-ray absorptiometry (DXA whole body dataset from the NHANES population-based sample acquired with modern fan beam scanners in 15 counties across the United States from 1999 through 2004. The NHANES dataset was partitioned by gender and ethnicity and DXA whole body measures of %fat, fat mass/height(2, lean mass/height(2, appendicular lean mass/height(2, %fat trunk/%fat legs ratio, trunk/limb fat mass ratio of fat, bone mineral content (BMC and bone mineral density (BMD were analyzed to provide reference values for subjects 8 to 85 years old. DXA reference values for adults were normalized to age; reference values for children included total and sub-total whole body results and were normalized to age, height, or lean mass. We developed an obesity classification scheme by using estabbody mass index (BMI classification thresholds and prevalences in young adults to generate matching classification thresholds for Fat Mass Index (FMI; fat mass/height(2. These reference values should be helpful in the evaluation of a variety of adult and childhood abnormalities involving fat, lean, and bone, for establishing entry criteria into clinical trials, and for other medical, research, and epidemiological uses.

  5. Diagnostic and prognostic value of factor VIII binding antibodies in acquired hemophilia A: data from the GTH-AH 01/2010 study.

    Science.gov (United States)

    Werwitzke, S; Geisen, U; Nowak-Göttl, U; Eichler, H; Stephan, B; Scholz, U; Holstein, K; Klamroth, R; Knöbl, P; Huth-Kühne, A; Bomke, B; Tiede, A

    2016-05-01

    Essentials Factor VIII (FVIII) binding IgG detected by ELISA could be an alternative to the Bethesda assay. We studied the performance of anti-FVIII IgG ELISA in patients with acquired hemophilia and controls. Anti-FVIII IgG > 99th percentile of controls was highly sensitive and specific. Patients with high anti-FVIII IgG have a lower chance of achieving remission. Background Acquired hemophilia A is a severe bleeding disorder that requires fast and accurate diagnosis as it occurs often unexpectedly in previously healthy men and women of every age. The Nijmegen-modified Bethesda assay is the diagnostic reference standard for detecting neutralizing autoantibodies against factor VIII (FVIII), but is not widely available, not ideal for quantifying the complex type 2 inhibitors seen in acquired hemophilia, and suffers from high inter-laboratory variability. Objectives To assess the diagnostic and prognostic value of FVIII-binding antibodies as detected by ELISA compared with the Nijmegen Bethesda assay. Methods Samples from the time of first diagnosis and clinical data were available from 102 patients with acquired hemophilia enrolled in the prospective GTH-AH 01/2010 study. Controls (n = 102) were matched for gender and age. Diagnostic cut-offs were determined by receiver-operator curve analysis. The prognostic value was assessed in 92 of the 102 patients by Cox regression analysis of time to partial remission. Results Anti-FVIII IgG above the 99th percentile (> 15 arbitrary units per mL) revealed high sensitivity and specificity (both 0.99; 95% confidence interval, 0.95-1.0) for diagnosing acquired hemophilia. The likelihood of achieving partial remission was related to anti-FVIII IgG concentration ( 1050, 0.39). The Bethesda titer was only associated with the likelihood of partial remission when analyzed in the central laboratory, but not when data from local GTH study sites were used. Conclusion Although the Nijmegen-modified Bethesda assay is the reference

  6. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    International Nuclear Information System (INIS)

    Jia, Juanjuan; Kara, Abdelkader; Pasquali, Luca; Bendounan, Azzedine; Sirotti, Fausto; Esaulov, Vladimir A.

    2015-01-01

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments

  7. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Juanjuan [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); Kara, Abdelkader, E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States); Pasquali, Luca [Dipartimento di Ingegneria “E. Ferrari,” Università di Modena e Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy); Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Bendounan, Azzedine; Sirotti, Fausto [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Esaulov, Vladimir A., E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy)

    2015-09-14

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments.

  8. Visualization of the dissipation of energy during the cutting process. Presentation of energy value flows by means of dual energy signatures; Energieverschwendung beim Zerspanungsprozess sichtbar machen. Darstellung von Energiewertstroemen mittels dualer Energiesignaturen

    Energy Technology Data Exchange (ETDEWEB)

    Schillig, Rainer [Hochschule Aalen (Germany). Professur Fertigungsorganisation und Prozessmanagement; Kalhoefer, Eckehard [Hochschule Aalen (Germany). Stiftungslehrstuhl Spanende Fertigung; Stock, Timo [Hochschule Aalen (Germany). Studiengang Maschinenbau/Produktion und Management

    2012-09-15

    Lean production systems are the minimization of wastage. Therefore, process steps are divided in value-added and non-value-added process steps. Using the value stream analysis non-value-adding process shares can be identified easily.The main aim usually are the two factors processing time and inventory. By means of a cutting process, the authors of the paper under consideration report on a method which divides the process-related utilization of energy in value-adding and non-value-adding energy use. Due to the dual consideration of energy use, the energy consumption can be easily integrated in the value stream analysis.

  9. Efficiency calibration of x-ray HPGe detectors for photons with energies above the Ge K binding energy

    Energy Technology Data Exchange (ETDEWEB)

    Maidana, Nora L., E-mail: nmaidana@if.usp.br [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Vanin, Vito R.; Jahnke, Viktor [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Fernández-Varea, José M. [Facultat de Física (ECM and ICC), Universitat de Barcelona, Diagonal 645, E-08028 Barcelona (Spain); Martins, Marcos N. [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Brualla, Lorenzo [NCTeam, Strahlenklinik, Universitätsklinikum Essen, Hufelandstraße 55, D-45122 Essen (Germany)

    2013-11-21

    We report on the efficiency calibration of a HPGe x-ray detector using radioactive sources and an analytical expression taken from the literature, in two different arrangements, with and without a broad-angle collimator. The frontal surface of the Ge crystal was scanned with pencil beams of photons. The Ge dead layer was found to be nonuniform, with central and intermediate regions that have thin (μm range) and thick (mm range) dead layers, respectively, surrounded by an insensitive ring. We discuss how this fact explains the observed efficiency curves and generalize the adopted model. We show that changes in the thickness of the Ge-crystal dead layer affect the efficiency of x-ray detectors, but the use of an appropriate broad-beam external collimator limiting the photon flux to the thin dead layer in the central region leads to the expected efficiency dependence with energy and renders the calibration simpler.

  10. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

    Science.gov (United States)

    Bryantsev, Vyacheslav S; Diallo, Mamadou S; van Duin, Adri C T; Goddard, William A

    2009-04-14

    In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H2O)n, n = 2-8, 20), H3O(+)(H2O)n, n = 1-6, and OH(-)(H2O)n, n = 1-6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolated to the complete basis set limit of the second-order Møller-Plesset perturbation theory with the effects of higher order correlation estimated at the coupled-cluster theory with single, double, and perturbative triple excitations in the aug-cc-pVDZ basis set. We rank the accuracy of the functionals on the basis of the mean unsigned error (MUE) between calculated benchmark and density functional theory energies. The corresponding MUE (kcal/mol) for each functional is listed in parentheses. We find that M06-L (0.73) and M06 (0.84) give the most accurate binding energies using very extended basis sets such as aug-cc-pV5Z. For more affordable basis sets, the best methods for predicting the binding energies of water clusters are M06-L/aug-cc-pVTZ (1.24), B3LYP/6-311++G(2d,2p) (1.29), and M06/aug-cc-PVTZ (1.33). M06-L/aug-cc-pVTZ also gives more accurate energies for the neutralization reactions (1.38), whereas B3LYP/6-311++G(2d,2p) gives more accurate energies for the ion hydration reactions (1.69).

  11. Energy conversion through mass loading of escaping ionospheric ions for different Kp values

    Science.gov (United States)

    Yamauchi, Masatoshi; Slapak, Rikard

    2018-01-01

    Fload. Since Fload significantly increases for increased flux of extreme ultraviolet (EUV) radiation, high EUV flux may significantly enhance this positive feedback. Therefore, the ion escape rate and the energy extraction by mass loading during ancient Earth, when the Sun is believed to have emitted much higher EUV flux than at present, could have been even higher than the currently available highest values based on Kp = 9. This raises a possibility that the ion escape has substantially contributed to the evolution of the Earth's atmosphere.

  12. Binding Energy calculation of GSK-3 protein of Human against some anti-diabetic compounds of Momordica charantia linn (Bitter melon).

    Science.gov (United States)

    Hazarika, Ridip; Parida, Pratap; Neog, Bijoy; Yadav, Raj Narain Singh

    2012-01-01

    Diabetes is one of the major life threatening diseases worldwide. It creates major health problems in urban India. Glycogen Synthase Kinase-3 (GSK-3) protein of human is known for phosphorylating and inactivating glycogen synthase which also acts as a negative regulator in the hormonal control of glucose homeostasis. In traditional medicine, Momordica charantia is used as antidiabetic plant because of its hypoglycemic effect. Hence to block the active site of the GSK-3 protein three anti-diabetic compounds namely, charantin, momordenol & momordicilin were taken from Momordica charantia for docking study and calculation of binding energy. The aim of present investigation is to find the binding energy of three major insulin-like active compounds against glycogen synthase kinase-3 (GSK-3), one of the key proteins involved in carbohydrate metabolism, with the help of molecular docking using ExomeTM Horizon suite. The study recorded minimum binding energy by momordicilin in comparison to the others.

  13. A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.

    Science.gov (United States)

    Stewart, James J P

    2016-11-01

    A new method for predicting the energy contributions to substrate binding and to specificity has been developed. Conventional global optimization methods do not permit the subtle effects responsible for these properties to be modeled with sufficient precision to allow confidence to be placed in the results, but by making simple alterations to the model, the precisions of the various energies involved can be improved from about ±2 kcal mol -1 to ±0.1 kcal mol -1 . This technique was applied to the oxidized nucleotide pyrophosphohydrolase enzyme MTH1. MTH1 is unusual in that the binding and reaction sites are well separated-an advantage from a computational chemistry perspective, as it allows the energetics involved in docking to be modeled without the need to consider any issues relating to reaction mechanisms. In this study, two types of energy terms were investigated: the noncovalent interactions between the binding site and the substrate, and those responsible for discriminating between the oxidized nucleotide 8-oxo-dGTP and the normal dGTP. Both of these were investigated using the semiempirical method PM7 in the program MOPAC. The contributions of the individual residues to both the binding energy and the specificity of MTH1 were calculated by simulating the effect of mutations. Where comparisons were possible, all calculated results were in agreement with experimental observations. This technique provides fresh insight into the binding mechanism that enzymes use for discriminating between possible substrates.

  14. Derivation of binding energies on the basis of fundamental nuclear theory

    International Nuclear Information System (INIS)

    Kouki, Tuomo.

    1975-10-01

    An attempt to assess the degree of consistency between the underlying ideas of two different approaches to nuclear energy relations is described. The fundamental approach in the form of density dependent Hartree-Fock theory, as well as the method of renormalizing shell model energies have both met with fair success. Whereas the former method is based on nuclear matter theory, the latter's central idea is to combine shell structure with an average liquid drop behaviour. The shell smoothing procedure employed there has been subject to intense theoretical study. Only little attention has been paid to the liquid drop aspect of the method. It is purposed to derive the liquid drop mass formula by means of a model force fitted to results of some nuclear matter calculations. Moreover, the force is tested by applying it to finite nuclei. Because of this, the present work could also be regarded as an attempt to find a very direct way of relating nuclear matter properties to those of finite nuclei. As the results in this respect are worse than expected, we conclude with a discussion of possible directions of improvement. (author)

  15. CHEMICAL COMPOSITION AND ENERGY VALUE IN THE MEAT OF THE MACEDONIAN AND OHRID TROUT

    Directory of Open Access Journals (Sweden)

    Aleksandar SAVESKI

    2017-03-01

    Full Text Available The aim of this research is to conduct a comparative analysis and to verify the quality properties of meat of the Macedonian trout (Salmo macedonicus and the Ohrid trout (Salmo letnica, from aquaculture production, bred on a fish farm under controlled conditions. In order to determine the quality of meat of the Macedonian and Ohrid trout, analyses of the chemical composition have been conducted: the amount of proteins, fat, water, minerals, as well as a determination of the energy value of the meat. The analyses have been made on samples from Macedonian and Ohrid trout, with size of consumption between 200g and 300g. By these analyses, it has been confirmed that in the meat of the Macedonian trout, the amount of water is 77.122%, 17.800% proteins, 3.333% fat and 1.667% minerals, whereas in the meat of the Ohrid trout 75.923% water, 16.783% proteins, 5.403% fat and 1.080% minerals. Though the established difference in the amount of water and fat is not significant, the differences determined in the contents of proteins and minerals are significant on a level p>0,05. The energy value of Macedonian trout meat is 435.29 KJ/100gm, i.e. and 498.49 KJ/100gm in the Ohrid trout meat.

  16. The structure and binding energy of K+endash ether complexes: A comparison of MP2, RI-MP2, and density functional methods

    International Nuclear Information System (INIS)

    Feller, D.; Apra, E.; Nichols, J.A.; Bernholdt, D.E.

    1996-01-01

    The structures and binding energies of several cation:ether complexes (K + :dimethyl ether, K + :dimethoxyethane, K + :12-crown-4 and K + :18-crown-6) were determined with second and fourth order perturbation theory using correlation consistent basis sets. Several of these are the largest correlated calculations yet attempted on crown ethers. The observed systematic convergence to the complete basis set limit provides a standard by which the accuracy of previous studies can be measured and facilitates the calibration of density functional methods. Recent Fouier transform ion cyclotron resonance experiments predicted K + :18-crown-6 binding energies which were significantly smaller than ab initio calculations. None of the potential sources of error examined in the present study were large enough to explain this difference. Although the 6-31+G* basis set used in an earlier theoretical study was smaller than the smallest of the correlation consistent basis sets, with suitable correction for basis set superposition error, it appears capable of yielding binding energies within several kcal/mol of the basis set limit. Perturbation theory calculations exploiting the open-quote open-quote resolution of the identity close-quote close-quote approximation were found to faithfully reproduce binding energies and conformational differences. Although the cation endash ether interaction is dominated by classical electrostatics, the accuracy of density functional techniques was found to be quite sensitive to the choice of functionals. The local density SVWN procedure performed well for binding energies and conformational differences, while underestimating K + O distances by up to 0.08 A. The gradient-corrected Becke endash Lee endash Yang endash Parr functional underestimated the K + :12c4 binding energy by 4 endash 7 kcal/mol or 15%. copyright 1996 American Institute of Physics

  17. Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations.

    Science.gov (United States)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M

    2008-01-01

    We revisit the reactivity of trapped pure gold (Au(n)+, n cations (Ag(m)Au(n)+, m + n carbon monoxide as studied in a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The experimental results are discussed in terms of ab initio computations which provide a comprehensive picture of the chemical binding behaviour (like binding energy, adsorption sites, associated vibrational frequencies) of CO to the noble metal as a function of cluster size and composition. Starting from results for pure gold cluster cations for which an overall decrease of CO binding energy with increasing cluster size was experimentally observed--from about 1.09 +/- 0.1 eV (for n = 6) to below 0.65 +/- 0.1 eV (for n > 26) we demonstrate that metal--CO bond energies correlate with the total electron density and with the energy of the lowest unoccupied molecular orbital (LUMO) on the bare metal cluster cation as obtained by density functional theory (DFT) computations. This is a consequence of the predominantly sigma-donating character of the CO-M bond. Further support for this concept is found by contrasting the predictions of binding energies to the experimental results for small alloy cluster cations (Ag(m)Au(n)+, 4 < m + n < 7) as a function of composition. Here, binding energy drops with increasing silver content, while CO still binds always in a head-on fashion to a gold atom. Finally we show how the CO stretch frequency of Ag(m)Au(n)CO+ may be used to identify possible adsorption sites and pre-screen favorable isomers.

  18. Greenhouse crop residues: Energy potential and models for the prediction of their higher heating value

    Energy Technology Data Exchange (ETDEWEB)

    Callejon-Ferre, A.J.; Lopez-Martinez, J.A.; Manzano-Agugliaro, F. [Departamento de Ingenieria Rural, Universidad de Almeria, Ctra. Sacramento s/n, La Canada de San Urbano, 04120 Almeria (Spain); Velazquez-Marti, B. [Departamento de Ingenieria Rural y Agroalimentaria, Universidad Politecnica de Valencia, Camino de Vera s/n, 46022 Valencia (Spain)

    2011-02-15

    Almeria, in southeastern Spain, generates some 1,086,261 t year{sup -1} (fresh weight) of greenhouse crop (Cucurbita pepo L., Cucumis sativus L., Solanum melongena L., Solanum lycopersicum L., Phaseoulus vulgaris L., Capsicum annuum L., Citrillus vulgaris Schrad. and Cucumis melo L.) residues. The energy potential of this biomass is unclear. The aim of the present work was to accurately quantify this variable, differentiating between crop species while taking into consideration the area they each occupy. This, however, required the direct analysis of the higher heating value (HHV) of these residues, involving very expensive and therefore not commonly available equipment. Thus, a further aim was to develop models for predicting the HHV of these residues, taking into account variables measured by elemental and/or proximate analysis, thus providing an economically attractive alternative to direct analysis. All the analyses in this work involved the use of worldwide-recognised standards and methods. The total energy potential for these plant residues, as determined by direct analysis, was 1,003,497.49 MW h year{sup -1}. Twenty univariate and multivariate equations were developed to predict the HHV. The R{sup 2} and adjusted R{sup 2} values obtained for the univariate and multivariate models were 0.909 and 0.946 or above respectively. In all cases, the mean absolute percentage error varied between 0.344 and 2.533. These results show that any of these 20 equations could be used to accurately predict the HHV of crop residues. The residues produced by the Almeria greenhouse industry would appear to be an interesting source of renewable energy. (author)

  19. Effect of Γ-X band mixing on the donor binding energy in a Quantum Wire

    Science.gov (United States)

    Vijaya Shanthi, R.; Jayakumar, K.; Nithiananthi, P.

    2015-02-01

    To invoke the technological applications of heterostructure semiconductors like Quantum Well (QW), Quantum Well Wire (QWW) and Quantum Dot (QD), it is important to understand the property of impurity energy which is responsible for the peculiar electronic & optical behavior of the Low Dimensional Semiconductor Systems (LDSS). Application of hydrostatic pressure P>35kbar drastically alters the band offsets leading to the crossover of Γ band of the well & X band of the barrier resulting in an indirect transition of the carrier and this effect has been studied experimentally and theoretically in a QW structure. In this paper, we have investigated the effect of Γ-X band mixing due to the application of hydrostatic pressure in a GaAs/AlxGa1-xAs QWW system. The results are presented and discussed for various widths of the wire.

  20. Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

    Science.gov (United States)

    Selwa, Edithe; Elisée, Eddy; Zavala, Agustin; Iorga, Bogdan I.

    2018-01-01

    Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.

  1. Risk management with substitution options: Valuing flexibility in small-scale energy systems

    Science.gov (United States)

    Knapp, Karl Eric

    Several features of small-scale energy systems make them more easily adapted to a changing operating environment than large centralized designs. This flexibility is often manifested as the ability to substitute inputs. This research explores the value of this substitution flexibility and the marginal value of becoming a "little more flexible" in the context of real project investment in developing countries. The elasticity of substitution is proposed as a stylized measure of flexibility and a choice variable. A flexible alternative (elasticity > 0) can be thought of as holding a fixed-proportions "nflexible" asset plus a sequence of exchange options---the option to move to another feasible "recipe" each period. Substitutability derives value from following a contour of anticipated variations and from responding to new information. Substitutability value, a "cost savings option", increases with elasticity and price risk. However, the required premium to incrementally increase flexibility can in some cases decrease with an increase in risk. Variance is not always a measure of risk. Tools from stochastic dominance are newly applied to real options with convex payoffs to correct some misperceptions and clarify many common modeling situations that meet the criteria for increased variance to imply increased risk. The behavior of the cost savings option is explored subject to a stochastic input price process. At the point where costs are identical for all alternatives, the stochastic process for cost savings becomes deterministic, with savings directly proportional to elasticity of substitution and price variance. The option is also formulated as a derivative security via dynamic programming. The partial differential equation is solved for the special case of Cobb-Douglas (elasticity = 1) (also shown are linear (infinite elasticity), Leontief (elasticity = 0)). Risk aversion is insufficient to prefer a more flexible alternative with the same expected value. Intertemporal

  2. The Bi{sup 3+} 6s and 6p electron binding energies in relation to the chemical environment of inorganic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Awater, Roy H.P., E-mail: R.H.P.Awater@tudelft.nl; Dorenbos, Pieter

    2017-04-15

    This paper provides an overview and interpretation of the spectroscopic data of the Bi{sup 3+} activator ion in 117 different inorganic compounds. The energies of the metal-to-metal charge transfer and the interconfigurational transitions of Bi{sup 3+} were collected from the archival literature. Using these energies, in combination with the electron binding energies in the host conduction and valence band, the binding energies in the 6s ground state and 6p excited state were determined relative to the vacuum level. The locations of the Bi{sup 3+} energy levels within the forbidden gap of the host compound provides valuable insight in the physical properties of the Bi{sup 3+} activator ion in different compounds.

  3. Regulation of porcine skeletal muscle nuclear 3,5,3'-tri-iodothyronine receptor binding capacity by thyroid hormones: modification by energy balance.

    Science.gov (United States)

    Morovat, A; Dauncey, M J

    1995-02-01

    Thyroid hormones have been implicated in the regulation of nuclear 3,5,3'-tri-iodothyronine (T3) receptor binding capacity (Bmax) but, despite numerous in vivo and in vitro studies, there is considerable controversy regarding their exact role. Since changes in thyroid status alter energy balance and hence may influence T3 receptor numbers, the effects of chronic hypothyroidism and T4 treatment have been studied in young pigs under conditions of controlled energy intake. Four groups of animals comprising a hypothyroid, a euthyroid and a hyperthyroid group, all on the same level of food intake, and a hyperthyroid group on twice the amount of food were used. After 3 weeks on the treatment regimes, both the hypothyroid animals on the same level of food intake and the hyperthyroid animals on twice the amount of food had significantly increased Bmax values (97% and 137% higher respectively) compared with euthyroid controls. However, there was no difference between controls and the hyperthyroid animals on the same level of food intake. In a second study, the effects of short-term treatment of euthyroid animals with T3 was investigated. Results showed that in two groups of controls that received intravenous saline, those on a higher food intake had higher Bmax values (76% increase). Intravenous T3 administration to animals on a low food intake did not change the receptor numbers. In none of the studies was there any change in the dissociation constant of the receptors as a result of different treatments. It is suggested that, at least in postnatal life, thyroid hormones per se have no significant effect on nuclear T3 receptor numbers in skeletal muscle.(ABSTRACT TRUNCATED AT 250 WORDS)

  4. Binding energy and optical properties of an off-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

    International Nuclear Information System (INIS)

    Safarpour, Gh.; Barati, M.; Zamani, A.; Niknam, E.

    2014-01-01

    The binding energy as well as the linear, third-order nonlinear and total optical absorption coefficient and refractive index changes of an off-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated. In this regard, the effective-mass approximation approach is considered and eigenvalues and corresponding eigenfunctions are calculated via the finite element method. The binding energy is plotted as a function of the dot size and impurity position along with optical properties as a function of photon energy. In this study two different directions have been considered for impurity position, along the nano-wire axis and perpendicular to it. It has been found that the binding energy, absorption coefficient and refractive index changes are impressively affected not only by the dot radius but also by the position of the impurity and its direction. Additionally, the optical saturation can be tuned by the direction of the impurity and incident optical intensity. -- Highlights: • We consider spherical quantum dot located at the center of a cylindrical nano-wire. • An off-center hydrogenic donor impurity is considered in the system. • Binding energy is affected by orientation of impurity and its distance from center. • Saturation depends on the orientation of impurity position. • By shifting impurity position, orientation and dot radius blue- and red-shifts appear

  5. The composition, heating value and renewable share of the energy content of mixed municipal solid waste in Finland

    International Nuclear Information System (INIS)

    Horttanainen, M.; Teirasvuo, N.; Kapustina, V.; Hupponen, M.; Luoranen, M.

    2013-01-01

    Highlights: • New experimental data of mixed MSW properties in a Finnish case region. • The share of renewable energy of mixed MSW. • The results were compared with earlier international studies. • The average share of renewable energy was 30% and the average LHVar 19 MJ/kg. • Well operating source separation decreases the renewable energy content of MSW. - Abstract: For the estimation of greenhouse gas emissions from waste incineration it is essential to know the share of the renewable energy content of the combusted waste. The composition and heating value information is generally available, but the renewable energy share or heating values of different fractions of waste have rarely been determined. In this study, data from Finnish studies concerning the composition and energy content of mixed MSW were collected, new experimental data on the compositions, heating values and renewable share of energy were presented and the results were compared to the estimations concluded from earlier international studies. In the town of Lappeenranta in south-eastern Finland, the share of renewable energy ranged between 25% and 34% in the energy content tests implemented for two sample trucks. The heating values of the waste and fractions of plastic waste were high in the samples compared to the earlier studies in Finland. These high values were caused by good source separation and led to a low share of renewable energy content in the waste. The results showed that in mixed municipal solid waste the renewable share of the energy content can be significantly lower than the general assumptions (50–60%) when the source separation of organic waste, paper and cardboard is carried out successfully. The number of samples was however small for making extensive conclusions on the results concerning the heating values and renewable share of energy and additional research is needed for this purpose

  6. The composition, heating value and renewable share of the energy content of mixed municipal solid waste in Finland

    Energy Technology Data Exchange (ETDEWEB)

    Horttanainen, M., E-mail: mika.horttanainen@lut.fi; Teirasvuo, N.; Kapustina, V.; Hupponen, M.; Luoranen, M.

    2013-12-15

    Highlights: • New experimental data of mixed MSW properties in a Finnish case region. • The share of renewable energy of mixed MSW. • The results were compared with earlier international studies. • The average share of renewable energy was 30% and the average LHVar 19 MJ/kg. • Well operating source separation decreases the renewable energy content of MSW. - Abstract: For the estimation of greenhouse gas emissions from waste incineration it is essential to know the share of the renewable energy content of the combusted waste. The composition and heating value information is generally available, but the renewable energy share or heating values of different fractions of waste have rarely been determined. In this study, data from Finnish studies concerning the composition and energy content of mixed MSW were collected, new experimental data on the compositions, heating values and renewable share of energy were presented and the results were compared to the estimations concluded from earlier international studies. In the town of Lappeenranta in south-eastern Finland, the share of renewable energy ranged between 25% and 34% in the energy content tests implemented for two sample trucks. The heating values of the waste and fractions of plastic waste were high in the samples compared to the earlier studies in Finland. These high values were caused by good source separation and led to a low share of renewable energy content in the waste. The results showed that in mixed municipal solid waste the renewable share of the energy content can be significantly lower than the general assumptions (50–60%) when the source separation of organic waste, paper and cardboard is carried out successfully. The number of samples was however small for making extensive conclusions on the results concerning the heating values and renewable share of energy and additional research is needed for this purpose.

  7. Gauge-invariant expectation values of the energy of a molecule in an electromagnetic field

    International Nuclear Information System (INIS)

    Mandal, Anirban; Hunt, Katharine L. C.

    2016-01-01

    In this paper, we show that the full Hamiltonian for a molecule in an electromagnetic field can be separated into a molecular Hamiltonian and a field Hamiltonian, both with gauge-invariant expectation values. The expectation value of the molecular Hamiltonian gives physically meaningful results for the energy of a molecule in a time-dependent applied field. In contrast, the usual partitioning of the full Hamiltonian into molecular and field terms introduces an arbitrary gauge-dependent potential into the molecular Hamiltonian and leaves a gauge-dependent form of the Hamiltonian for the field. With the usual partitioning of the Hamiltonian, this same problem of gauge dependence arises even in the absence of an applied field, as we show explicitly by considering a gauge transformation from zero applied field and zero external potentials to zero applied field, but non-zero external vector and scalar potentials. We resolve this problem and also remove the gauge dependence from the Hamiltonian for a molecule in a non-zero applied field and from the field Hamiltonian, by repartitioning the full Hamiltonian. It is possible to remove the gauge dependence because the interaction of the molecular charges with the gauge potential cancels identically with a gauge-dependent term in the usual form of the field Hamiltonian. We treat the electromagnetic field classically and treat the molecule quantum mechanically, but nonrelativistically. Our derivation starts from the Lagrangian for a set of charged particles and an electromagnetic field, with the particle coordinates, the vector potential, the scalar potential, and their time derivatives treated as the variables in the Lagrangian. We construct the full Hamiltonian using a Lagrange multiplier method originally suggested by Dirac, partition this Hamiltonian into a molecular term H m and a field term H f , and show that both H m and H f have gauge-independent expectation values. Any gauge may be chosen for the calculations; but

  8. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  9. 'Electric City': Uncovering Social Dimensions and Values of Sharing Renewable Energy through Gaming

    OpenAIRE

    Singh, A.; Van Dijk, H.W.; Romero Herrera, N.A.; Keyson, D.V.; Wartena, B.O.

    2015-01-01

    With the advent of Smart Energy Systems and Energy Cooperatives in the Netherlands and elsewhere, sharing of renewable energy within neighbourhoods is likely to gain wide prominence in the near future. Today the concept of 'Energy Sharing' is often limited to householders 'selling' their surplus of locally generated energy to the energy grid. Rather than shared locally, transporting energy back to the grid results in a loss of energy through the power lines. The research aims to understand pr...

  10. New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces.

    Science.gov (United States)

    Simões, Inês C M; Costa, Inês P D; Coimbra, João T S; Ramos, Maria J; Fernandes, Pedro A

    2017-01-23

    Knowing how proteins make stable complexes enables the development of inhibitors to preclude protein-protein (P:P) binding. The identification of the specific interfacial residues that mostly contribute to protein binding, denominated as hot spots, is thus critical. Here, we refine an in silico alanine scanning mutagenesis protocol, based on a residue-dependent dielectric constant version of the Molecular Mechanics/Poisson-Boltzmann Surface Area method. We have used a large data set of structurally diverse P:P complexes to redefine the residue-dependent dielectric constants used in the determination of binding free energies. The accuracy of the method was validated through comparison with experimental data, considering the per-residue P:P binding free energy (ΔΔG binding ) differences upon alanine mutation. Different protocols were tested, i.e., a geometry optimization protocol and three molecular dynamics (MD) protocols: (1) one using explicit water molecules, (2) another with an implicit solvation model, and (3) a third where we have carried out an accelerated MD with explicit water molecules. Using a set of protein dielectric constants (within the range from 1 to 20) we showed that the dielectric constants of 7 for nonpolar and polar residues and 11 for charged residues (and histidine) provide optimal ΔΔG binding predictions. An overall mean unsigned error (MUE) of 1.4 kcal mol -1 relative to the experiment was achieved in 210 mutations only with geometry optimization, which was further reduced with MD simulations (MUE of 1.1 kcal mol -1 for the MD employing explicit solvent). This recalibrated method allows for a better computational identification of hot spots, avoiding expensive and time-consuming experiments or thermodynamic integration/ free energy perturbation/ uBAR calculations, and will hopefully help new drug discovery campaigns in their quest of searching spots of interest for binding small drug-like molecules at P:P interfaces.

  11. Energy values of traditional ingredients and sugarcane yeast for laying hens

    Directory of Open Access Journals (Sweden)

    DAT da Silva

    2014-09-01

    Full Text Available An experiment was conducted to determine the chemical composition and apparent metabolizable energy (AME and apparent metabolizable energy corrected for nitrogen balance (AMEn values of corn, soybean meal (SBM, soybean oil (SO and sugarcane yeast (SY (Saccharomyces cerevisiae. A metabolism trial was performed with 120 Dekalb White laying hens at 65 weeks of age, using the method of total excreta collection. Birds were housed in metabolism cages and distributed according to a completely randomized design into five treatments with, six replicates of four birds each. The experimental period consisted of four days of adaptation and four days of excreta collection. The experimental diets included: a reference diet based on corn and SBM and four test diets containing 40% corn, 30% SBM, 10% SO or 30 % SY. The chemical compositions of the tested ingredients, expressed on "as-is" basis were: 86.9, 87.29, 87.32 and 99.5% dry matter; and 3.51, 2.08, 99.31 and 0.03 ether extract for corn, SBM, SO and SY, respectively. Corn, SBM, and SO presented 7.33, 43.61 and 24.64% crude protein, and 0.58, 5.07 and 6.77% ash, respectively; and crude fiber contents of corn and SBM were, respectively, 2.24% and 3.56%. The following AME and AMEn (kcal/kg dry matter values were obtained: 3,801 and 3,760 kcal/kg for corn, 2,640 and 2,557 kcal/kg for SBM, 8,952 and 8,866 kcal/kg for SO, and 1,023 and 925 kcal/kg for sugarcane yeast, respectively.

  12. Diagnostic value of soluble receptor-binding cancer antigen expressed on SiSo cells and carcinoembryonic antigen in differentiating malignant from benign pleural effusion.

    Science.gov (United States)

    Dong, Jiahui; Sun, Gengyun; Zhu, Hongbin

    2016-03-01

    Diagnosis of malignant pleural effusion (MPE) remains a major clinical challenge. The aim of this study was to evaluate the diagnostic value of combined detection of receptor-binding cancer antigen expressed on SiSo cells (RCAS1) and carcinoembryonic antigen (CEA) in patients with MPE and benign pleural effusion (BPE). The serum and pleural fluid samples were collected from 53 patients diagnosed with MPE and 49 patients with BPE. Enzyme-linked immunosorbent assay was used to detect the concentration of RCAS1 in serum and pleural effusion. The clinical data and laboratory information, including CEA levels, were gathered from these cases. The concentration of RCAS1 in MPE was significantly higher than that of BPE (P < 0.001). There was no significant difference between the two serum groups. The diagnostic sensitivity and specificity of pleural fluid RCAS1 were 67.92 and 81.63 %, respectively, at the optimized cutoff value of 7.326 U/mL; meanwhile, the sensitivity and specificity of pleural fluid CEA were 83.02 and 91.84 % at the cutoff value of 3.93 ng/mL. The specificity could be elevated to 98.50 % in serial detection, while the sensitivity may be improved to 94.55 % in parallel detection. Serum RCAS1 concentration was only detected in 53 serum samples out of the 102 samples, indicating that serum RCAS1 may not be a better option in differential diagnosis of malignancies compared with serum CEA, of which the diagnostic sensitivity and specificity were 64.15 and 83.67 % at the cutoff value of 3.90 ng/mL. No significant differences were found in pleural fluid RCAS1 concentration in MPE patients with different ages, gender, and pathological types of lung cancers. The detection of RCAS1 concentration in pleural fluid is informative for the diagnosis of MPE. Joint detection of RCAS1 and CEA can improve the diagnostic sensitivity and specificity. However, the diagnostic value of RCAS1 is not higher than that of CEA.

  13. Shapley Value-Based Payment Calculation for Energy Exchange between Micro- and Utility Grids

    Directory of Open Access Journals (Sweden)

    Robin Pilling

    2017-10-01

    Full Text Available In recent years, microgrids have developed as important parts of power systems and have provided affordable, reliable, and sustainable supplies of electricity. Each microgrid is managed as a single controllable entity with respect to the existing power system but demands for joint operation and sharing the benefits between a microgrid and its hosting utility. This paper is focused on the joint operation of a microgrid and its hosting utility, which cooperatively minimize daily generation costs through energy exchange, and presents a payment calculation scheme for power transactions based on a fair allocation of reduced generation costs. To fairly compensate for energy exchange between the micro- and utility grids, we adopt the cooperative game theoretic solution concept of Shapley value. We design a case study for a fictitious interconnection model between the Mueller microgrid in Austin, Texas and the utility grid in Taiwan. Our case study shows that when compared to standalone generations, both the micro- and utility grids are better off when they collaborate in power exchange regardless of their individual contributions to the power exchange coalition.

  14. Navigating a sea of values: Understanding public attitudes toward the ocean and ocean energy resources

    Science.gov (United States)

    Lilley, Jonathan Charles

    In examining ocean values and beliefs, this study investigates the moral and ethical aspects of the relationships that exist between humans and the marine environment. In short, this dissertation explores what the American public thinks of the ocean. The study places a specific focus upon attitudes to ocean energy development. Using both qualitative and quantitative methods, this research: elicits mental models that exist in society regarding the ocean; unearths what philosophies underpin people's attitudes toward the ocean and offshore energy development; assesses whether these views have any bearing on pro-environmental behavior; and gauges support for offshore drilling and offshore wind development. Despite the fact that the ocean is frequently ranked as a second-tier environmental issue, Americans are concerned about the state of the marine environment. Additionally, the data show that lack of knowledge, rather than apathy, prevents people from undertaking pro-environmental action. With regard to philosophical beliefs, Americans hold slightly more nonanthropocentric than anthropocentric views toward the environment. Neither anthropocentrism nor nonanthropocentrism has any real impact on pro-environmental behavior, although nonanthropocentric attitudes reduce support for offshore wind. This research also uncovers two gaps between scientific and public perceptions of offshore wind power with respect to: 1) overall environmental effects; and 2) the size of the resource. Providing better information to the public in the first area may lead to a shift toward offshore wind support among opponents with nonanthropocentric attitudes, and in both areas, is likely to increase offshore wind support.

  15. Energy conversion through mass loading of escaping ionospheric ions for different Kp values

    Directory of Open Access Journals (Sweden)

    M. Yamauchi

    2018-01-01

    K from the solar wind to the current system by the increased Fload. Since Fload significantly increases for increased flux of extreme ultraviolet (EUV radiation, high EUV flux may significantly enhance this positive feedback. Therefore, the ion escape rate and the energy extraction by mass loading during ancient Earth, when the Sun is believed to have emitted much higher EUV flux than at present, could have been even higher than the currently available highest values based on Kp = 9. This raises a possibility that the ion escape has substantially contributed to the evolution of the Earth's atmosphere.

  16. Valuing external effects of carbon sink in ley production for energy use

    International Nuclear Information System (INIS)

    Aengquist, P.

    1997-01-01

    In this study, an attempt is made to calculate the external effects of carbon sink in soil and biomass on land use for ley production. A crop production including ley is compared with the energy obtained from the forest and other crop outputs without ley. Ley production occupies a larger portion of the carbon sink into the soil than the energy obtained either from the forest or from crop production without ley. Considering the amount of energy obtained from living materials, the portion gained from the forest covers a larger sink than the two other crop systems. A carbon sink, which keeps the carbon away from the atmosphere, helps reduce the greenhouse effect. Hence, the value of this effect is calculated by following the overall cost-benefit analysis principles. Furthermore, as the carbon sink will be in use for a very long time, the analysis also covers the issue, importance and choice of discounting rates. Accordingly, it is argued that the social discount rate should be the same as the expected economic growth rate for the actual period in question. For instance, during the last 20 years, the growth rate has been less than 2% per year. From this rate one must subtract environmental costs which were not included in the GDP. Likewise, including the logistic discount rate, the future growth rate may be restricted by environmental legislations. In addition to the choice of social and logistic discount rates, different valuation methods are also discussed. The Swedish Parliament's target for stabilizing the emission rate of carbon dioxide by the year 2000 to the level of 1990 is taken as a basis for valuation. The marginal cost for reaching this target is used as a main valuation method and is calculated at the rate of 0.386 SEK/kg carbon dioxide. 38 refs, 11 figs, 26 tabs

  17. Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations.

    Directory of Open Access Journals (Sweden)

    Yuzhen Niu

    Full Text Available As a promising target for the treatment of lung cancer, the MutT Homolog 1 (MTH1 protein can be inhibited by crizotinib. A recent work shows that the inhibitory potency of (S-crizotinib against MTH1 is about 20 times over that of (R-crizotinib. But the detailed molecular mechanism remains unclear. In this study, molecular dynamics (MD simulations and free energy calculations were used to elucidate the mechanism about the effect of chirality of crizotinib on the inhibitory activity against MTH1. The binding free energy of (S-crizotinib predicted by the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA and Adaptive biasing force (ABF methodologies is much lower than that of (R-crizotinib, which is consistent with the experimental data. The analysis of the individual energy terms suggests that the van der Waals interactions are important for distinguishing the binding of (S-crizotinib and (R-crizotinib. The binding free energy decomposition analysis illustrated that residues Tyr7, Phe27, Phe72 and Trp117 were important for the selective binding of (S-crizotinib to MTH1. The adaptive biasing force (ABF method was further employed to elucidate the unbinding process of (S-crizotinib and (R-crizotinib from the binding pocket of MTH1. ABF simulation results suggest that the reaction coordinates of the (S-crizotinib from the binding pocket is different from (R-crizotinib. The results from our study can reveal the details about the effect of chirality on the inhibition activity of crizotinib to MTH1 and provide valuable information for the design of more potent inhibitors.

  18. Hydrogenic impurity binding energy in vertically coupled Ga1-xAlxAs quantum-dots under hydrostatic pressure and applied electric field

    International Nuclear Information System (INIS)

    Duque, C.M.; Barseghyan, M.G.; Duque, C.A.

    2009-01-01

    This work deals with a theoretical study, using a variational method and the effective mass approximation, of the ground state binding energy of a hydrogenic donor impurity in a vertically coupled multiple quantum dot structure under the effects of hydrostatic pressure and in-growth direction applied electric field. The low dimensional structure consists of three cylindrical shaped GaAs quantum dots coupled by Ga 1-x Al x As barriers. For the hydrostatic pressure has been considered the Γ-X crossover in the Ga 1-x Al x As material. As a general, the results show that: (1) the binding energy as a function of the impurity position has a similar shape to that shown by the electron wave function without the Coulomb interaction, (2) the presence of the electric field changes dramatically the binding energy profile destroying (favoring) the symmetry in the structures, and (3) depending on the impurity position the binding energy can increase or decrease with the hydrostatic pressure mainly due to increases or decreases of the carrier-wave function symmetry by changing the height of the potential barrier.

  19. Comparison of molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics-three-dimensional reference interaction site model (MM-3D-RISM) method to calculate the binding free energy of protein-ligand complexes: Effect of metal ion and advance statistical test

    Science.gov (United States)

    Pandey, Preeti; Srivastava, Rakesh; Bandyopadhyay, Pradipta

    2018-03-01

    The relative performance of MM-PBSA and MM-3D-RISM methods to estimate the binding free energy of protein-ligand complexes is investigated by applying these to three proteins (Dihydrofolate Reductase, Catechol-O-methyltransferase, and Stromelysin-1) differing in the number of metal ions they contain. None of the computational methods could distinguish all the ligands based on their calculated binding free energies (as compared to experimental values). The difference between the two comes from both polar and non-polar part of solvation. For charged ligand case, MM-PBSA and MM-3D-RISM give a qualitatively different result for the polar part of solvation.

  20. Binding energy, phonon spectra and thermodynamic properties of elements with type structures A1 (Al, Cu), A2 (V, Ti2), A3 (Mg, Tiβ), A4 (Si, Sn)

    International Nuclear Information System (INIS)

    Sirota, N.N.; Soshnina, T.M.; Sirota, I.M.; Sokolovskij, T.D.

    2001-01-01

    One calculated dependences of binding energy on spacing between the nearest atoms of Al and Cu elements with A 1 type structure, of V and Ti α elements with A 2 type structure, of Mg and Ti β elements with A 3 type structure, Si and Sn elements with A 4 type structure. To calculate one applied the methods based on the Thomas-Fermi statistic theory of atom. The derived dependences were approximated using the expression in the form of the Mie-Grueneisen potential. On the basis of the Born-von-Karman model of solid body one calculated the phonon spectra using which one determined temperature dependences of specific heat, free and internal energy of the investigated elements. The calculated values of energy of atomization, equilibrium closest interatomic spacing and temperature dependences of specific heat are in compliance with the experimental data [ru

  1. An improved theoretical value for Zsub(eff) for low-energy positron-hydrogen-molecule scattering

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Baker, D.J.

    1986-01-01

    The value of Zsub(eff), the effective number of electrons per molecule available to the positron for annihilation, is calculated for low-energy positron-hydrogen-molecule scattering using a scattering wavefunction containing terms in which the positron-electron distance is included linearly as a factor. The results at very low energy are much closer to the experimental value than any that have been obtained previously. (author)

  2. Clinical value of octamer-binding transcription factor 4 as a prognostic marker in patients with digestive system cancers: A systematic review and meta-analysis.

    Science.gov (United States)

    Chen, Zhiqiang; Zhang, Long; Zhu, Qin; Wang, Xiaowei; Wu, Jindao; Wang, Xuehao

    2017-03-01

    The role of octamer-binding transcription factor 4 (Oct4) has been implicated in the clinical prognosis of various kinds of digestive system cancers, but the results remain controversial. The purpose of this meta-analysis is to assess the potential role of Oct4 as a prognostic marker in digestive system tumors. Relevant articles were retrieved from Pubmed, Web of Science, and Cochrane Library up to July 2016. The software Stata 12.0 was used to analyze the outcomes, including overall survival (OS), disease-free survival, recurrence-free survival, and clinicopathological characteristics. A total of 13 eligible studies with 1538 patients were included. Elevated Oct4 expression was significantly associated with poor OS (pooled hazard ratio [HR] = 2.183, 95% confidence interval [CI]: 1.824-2.612), disease-free survival (pooled HR = 1.973, 95% CI: 1.538-2.532), and recurrence-free survival (pooled HR = 2.209, 95% CI: 1.461-3.338) of digestive system malignancies. Subgroup analyses showed that cancer type, sample size, study quality, and laboratory detection method did not alter the significant prognostic value of Oct4. Additionally, Oct4 expression was found to be an independent predictive factor for OS (HR = 2.068, 95% CI: 1.633-2.619). No significant association was found between Oct4 and clinicopathological features of digestive system malignancies. This study provided evidence of Oct4 and/or its closely related homolog protein as a predictive factor for patients with digestive system cancers. More large-scale clinical studies on the prognostic value of Oct4 are warranted. © 2016 Journal of Gastroenterology and Hepatology Foundation and John Wiley & Sons Australia, Ltd.

  3. An experimental and theoretical investigation of the valence orbital momentum distributions and binding energy spectra of nitrogen

    International Nuclear Information System (INIS)

    Cook, J.P.D.; Pascual, R.; Weigold, E.

    1989-05-01

    A detailed electron momentum spectrosocpy (EMS) and a manybody theoretical study of the complete valence region of N 2 was carried out. The 1500eV EMS momentum distributions show that they provide a sensitive test for orbital wavefunctions of SCF calculations, and of correlation effects. The outermost 3σ g orbital is more sharply peaked at the origin than predicted by the orbital wavefunction. The inner valence 2σ g orbital is severely split, with spectroscopic strength ranging from 34eV to over 60eV in binding energy. The results of the present extended basis 1p Green's function calculations, as well as those of several previous manybody calculations, are only in semiquantitative agreement with this. There is a 2σ u pole at 25eV with a pole strength of approximately 0.067 in agreement with the results of manybody calculations. There is significant 2σ u and or 1π u strength and little 2σ g strength in the region 26-34eV. Poles observed at 29 and 32eV, previously attributed to the 2σ g orbital, are shown to be largely 2σ u in character. The manybody calculations predict too much 2σ g strength in the region 26-34eV. 29 refs., 1 tab., 16 figs

  4. Enhancing shareholder value: Making a more compelling energy efficiency case to industry by quantifying non-energy benefits

    International Nuclear Information System (INIS)

    Pye, Miriam; McKane, A.T.

    1999-01-01

    Making a case for investing in energy-efficient technologies based on energy savings alone has not always proven successful. Evidence suggests, however, that industrial decision makers will understand energy efficiency investments as part of a broader set of parameters that affect company productivity and profitability

  5. EFSA Panel on Dietetic Products, Nutrition and Allergies (NDA); Scientific Opinion on Dietary Reference Values for energy

    DEFF Research Database (Denmark)

    Tetens, Inge

    Following a request from the European Commission, the Panel on Dietetic Products, Nutrition and Allergies (NDA) derived dietary reference values for energy, which are provided as average requirements (ARs) of specified age and sex groups. For children and adults, total energy expenditure (TEE...

  6. Evaluation of Dynamical Downscaling Resolution Effect on Wind Energy Forecast Value for a Wind Farm in Central Sweden

    DEFF Research Database (Denmark)

    Rosgaard, Martin Haubjerg; Hahmann, Andrea N.; Nielsen, Torben Skov

    2014-01-01

    energy. The present study aims to quantify value added to wind energy forecasts in the 12-48 hour leadtime by downscaling global numerical weather prediction (NWP) data from the National Centers for Environmental Prediction Global Forecast System (GFS) using the limited-area NWP model described...

  7. Characteristic values of energy consumption in buildings. Guideline VDI 3807; Bewertung des Verbrauchsverhaltens von Gebaeuden mit Hilfe von Kennwerten. Die Richtlinie VDI 3807

    Energy Technology Data Exchange (ETDEWEB)

    Muegge, G. [Verein Deutscher Ingenieure (VDI), Essen (Germany).

    2000-07-01

    Characteristic values of energy consumptions are used since several years for a first analysis of the energy consumption in buildings. The application is regulated in the Guideline VDI 3807 'Characteristic values of energy consumption in buildings' which is presented in this lecture. Part 1 of the guideline deals with the fundamentals of the characteristic values of energy consumption, Parts 2 and 3 give empirical values of the heating energy and electricity consumption resp. water consumption. (orig.)

  8. Evaluation of collection method and diet effects on apparent digestibility and energy values of swine diets.

    Science.gov (United States)

    Li, Y S; Tran, H; Bundy, J W; Burkey, T E; Kerr, B J; Nielsen, M K; Miller, P S

    2016-06-01

    Two experiments were conducted to investigate the effects of collection method and diet type on digestibility coefficients. In Exp. 1, 24 barrows were fed either a corn-soybean meal (CSBM) diet or CSBM with 20% dried distillers' grains with solubles (CSBM-DDGS). In Exp. 2, the effects of basal diet and collection method on determination of dried distillers' grains with solubles (DDGS) digestibility were studied using 24 barrows. The 4 diets used in Exp. 2 were: a CSBM (basal 1) , a barley-canola meal (BCM; basal 2), 80% basal 1 with 20% DDGS (CSBM-DDGS), and 80% basal 2 with 20% DDGS (BCM-DDGS). In both experiments, feces were collected using a time-based collection method (DY) or a "marker-to-marker" collection method (MM). Diets contained 0.5% of titanium dioxide (TiO) for estimating digestibility using the index marker approach (IM). The apparent total tract digestibility (ATTD) of DM and GE were lower ( digestibility coefficients determined by the DY and MM were not different from each other, whereas those estimates were lower ( digestibility coefficients. Digestibility and energy values estimated by the DY and MM were not different in pigs fed CSBM-based diets and the BCM-DDGS diet, whereas those estimates were greater ( digestibility. The ATTD of DM and GE of DDGS using the MM were greater ( Digestibility estimates of DDGS were not affected by basal diets. The mean DE and ME (as-fed basis) of DDGS were 3,994 and 3,688 kcal/kg, respectively, when estimated using the basal 1 diet and were 3,919 and 3,547 kcal/kg, respectively, when estimated using the basal 2 diet. In conclusion, both collection methods can be used to estimate energy and nutrient digestibility of diets and DDGS when using CSBM-based diets.

  9. Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: free energies of binding of water molecules in influenza neuraminidase.

    Science.gov (United States)

    Woods, Christopher J; Shaw, Katherine E; Mulholland, Adrian J

    2015-01-22

    The applicability of combined quantum mechanics/molecular mechanics (QM/MM) methods for the calculation of absolute binding free energies of conserved water molecules in protein/ligand complexes is demonstrated. Here, we apply QM/MM Monte Carlo simulations to investigate binding of water molecules to influenza neuraminidase. We investigate five different complexes, including those with the drugs oseltamivir and peramivir. We investigate water molecules in two different environments, one more hydrophobic and one hydrophilic. We calculate the free-energy change for perturbation of a QM to MM representation of the bound water molecule. The calculations are performed at the BLYP/aVDZ (QM) and TIP4P (MM) levels of theory, which we have previously demonstrated to be consistent with one another for QM/MM modeling. The results show that the QM to MM perturbation is significant in both environments (greater than 1 kcal mol(-1)) and larger in the more hydrophilic site. Comparison with the same perturbation in bulk water shows that this makes a contribution to binding. The results quantify how electronic polarization differences in different environments affect binding affinity and also demonstrate that extensive, converged QM/MM free-energy simulations, with good levels of QM theory, are now practical for protein/ligand complexes.

  10. Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach.

    Science.gov (United States)

    Sanusi, Z K; Govender, T; Maguire, G E M; Maseko, S B; Lin, J; Kruger, H G; Honarparvar, B

    2017-09-01

    Human immune virus subtype C is the most widely spread HIV subtype in Sub-Sahara Africa and South Africa. A profound structural insight on finding potential lead compounds is therefore necessary for drug discovery. The focus of this study is to rationalize the nine Food and Drugs Administration (FDA) HIV antiviral drugs complexed to subtype B and C-SA PR using ONIOM approach. To achieve this, an integrated two-layered ONIOM model was used to optimize the geometrics of the FDA approved HIV-1 PR inhibitors for subtype B. In our hybrid ONIOM model, the HIV-1 PR inhibitors as well as the ASP 25/25' catalytic active residues were treated at high level quantum mechanics (QM) theory using B3LYP/6-31G(d), and the remaining HIV PR residues were considered using the AMBER force field. The experimental binding energies of the PR inhibitors were compared to the ONIOM calculated results. The theoretical binding free energies (?G bind ) for subtype B follow a similar trend to the experimental results, with one exemption. The computational model was less suitable for C-SA PR. Analysis of the results provided valuable information about the shortcomings of this approach. Future studies will focus on the improvement of the computational model by considering explicit water molecules in the active pocket. We believe that this approach has the potential to provide much improved binding energies for complex enzyme drug interactions. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yang; Tu, Xingchen; Wang, Hao; Hou, Shimin, E-mail: smhou@pku.edu.cn [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Sanvito, Stefano [School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2 (Ireland)

    2015-04-28

    The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green’s function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

  12. First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

    KAUST Repository

    Li, Yang; Tu, Xingchen; Wang, Hao; Sanvito, Stefano; Hou, Shimin

    2015-01-01

    © 2015 AIP Publishing LLC. The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the binding energy increases following the increase of the number of carbon and hydrogen atoms constituting the PAH molecule. When we move to analyzing the electronic transport properties of molecular junctions with a six-carbon alkyne chain as the central molecule, the electronic efficiency of the graphene-PAH contacts is found to depend on the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the corresponding PAH anchoring group, rather than its size. To be specific, the smaller is the HOMO-LUMO gap of the PAH anchoring group, the higher is the electronic efficiency of the graphene-PAH contact. Although the HOMO-LUMO gap of a PAH molecule depends on its specific configuration, PAH molecules with similar atomic structures show a decreasing trend for their HOMO-LUMO gap as the number of fused benzene rings increases. Therefore, graphene-conjugated molecule-graphene junctions with high-binding and high-conducting graphene-PAH contacts can be realized by choosing appropriate PAH anchor groups with a large area and a small HOMO-LUMO gap.

  13. Effects of an Intense Laser Field and Hydrostatic Pressure on the Intersubband Transitions and Binding Energy of Shallow Donor Impurities in a Quantum Well

    International Nuclear Information System (INIS)

    Yesilgul, U.; Ungan, F.; Kasapoglu, E.; Sari, H.; Sökmen, I.

    2011-01-01

    We have calculated the intersubband transitions and the ground-state binding energies of a hydrogenic donor impurity in a quantum well in the presence of a high-frequency laser field and hydrostatic pressure. The calculations are performed within the effective mass approximation, using a variational method. We conclude that the laser field amplitude and the hydrostatic pressure provide an important effect on the electronic and optical properties of the quantum wells. According to the results obtained from the present work, it is deduced that (i) the binding energies of donor impurity decrease as the laser field increase, (ii) the binding energies of donor impurity increase as the hydrostatic pressure increase, (iii) the intersubband absorption coefficients shift toward lower energies as the hydrostatic pressure increases, (iv) the magnitude of absorption coefficients decrease and also shift toward higher energies as the laser field increase. It is hopeful that the obtained results will provide important improvements in device applications. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  14. 'Electric City' : Uncovering Social Dimensions and Values of Sharing Renewable Energy through Gaming

    NARCIS (Netherlands)

    Singh, A.; Van Dijk, H.W.; Romero Herrera, N.A.; Keyson, D.V.; Wartena, B.O.

    2015-01-01

    With the advent of Smart Energy Systems and Energy Cooperatives in the Netherlands and elsewhere, sharing of renewable energy within neighbourhoods is likely to gain wide prominence in the near future. Today the concept of 'Energy Sharing' is often limited to householders 'selling' their surplus of

  15. Bioactive proteins and energy value of okara as a byproduct in hydrothermal processing of soy milk.

    Science.gov (United States)

    Stanojevic, Sladjana P; Barac, Miroljub B; Pesic, Mirjana B; Jankovic, Vanja S; Vucelic-Radovic, Biljana V

    2013-09-25

    The nutritional properties of raw okara obtained as a byproduct from six soybean varieties during hydrothermal cooking (HTC) of soy milk were assessed. The composition and residual activity (rTIA) of trypsin inhibitors (TIs), contents of lectin, proteins, fats, and carbohydrates, and energy values (EV) were correlated with the respective physicochemical properties of soybean and okara. Kunitz (KTI) and Bowman-Birk (BBI) TIs both comprised okara rTIA. TIs content was higher in okara (5.19-14.40%) than in soybean (3.10-12.17%), which additionally enriched okara by cysteine. Contents of KTI (r = 1.00;p < 0.05) and BBI (r = 0.89;p < 0.05) as well as BBI monomeric (r = 0.89;p < 0.05) and polymeric forms (r = 0.95;p < 0.05) in okara and in soybean were strongly correlated. Low urease index activity indicated that okara was heated adequately to inactivate antinutritional factors. The proximate composition of raw okara, advantageous rTIA, and a very low EV (2.74-3.78 kJ/g) qualify this byproduct for potential application in food preparation as a functional ingredient in dietary products.

  16. Bioconversion of Sugarcane Vinasse into High-Added Value Products and Energy

    Science.gov (United States)

    Machado, Antonio Carlos de Oliveira

    2017-01-01

    Vinasse, a residue from bioethanol production containing high organic matter concentration, was used as substrate in submerged fermentation of Pseudomonas aeruginosa PA1 for biosurfactant production. About 2.7 g/L of rhamnolipids was obtained, with surface tension of 29.2 mN/m and critical micelle concentration of 80.3 mg/L. After separation of rhamnolipid and biomass, residual fermentation media were submitted to anaerobic biodegradation in mesophilic conditions. The residual medium derived from fermentation with vinasse diluted to 1 : 1, without addition of nitrogen, C : N 21, and for 168 h, led to 63.2% chemical oxygen demand (COD) removal and 97.6 mL CH4/g CODremoved. Compared to results obtained with fresh vinasse (73.7% COD removal and 112.4 mL CH4/g CODremoved), it could be concluded that both processes can be integrated in order to add value to the residue and obtain energy, reducing production costs and at the same time environmental impacts related to vinasse disposal. PMID:29250551

  17. Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures.

    Science.gov (United States)

    Bishop, Kevin P; Roy, Pierre-Nicholas

    2018-03-14

    Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details. In this work, path integral molecular dynamics has been used in conjunction with umbrella sampling, and it has been observed that correct results are only obtained when the umbrella sampling potential is applied to a single path integral bead post quantization. This method has been validated against a Lennard-Jones benchmark system before being applied to the more complicated water dimer system over a broad range of temperatures. Free energy profiles are obtained, and these are utilized in the calculation of the second virial coefficient as well as the change in free energy from the separated water monomers to the dimer. Comparisons to experimental and ground state calculation values from the literature are made for the second virial coefficient at higher temperature and the dissociation energy of the dimer in the ground state.

  18. Striatal D2/3 Binding Potential Values in Drug-Naïve First-Episode Schizophrenia Patients Correlate With Treatment Outcome

    Science.gov (United States)

    Wulff, Sanne; Pinborg, Lars Hageman; Svarer, Claus; Jensen, Lars Thorbjørn; Nielsen, Mette Ødegaard; Allerup, Peter; Bak, Nikolaj; Rasmussen, Hans; Frandsen, Erik; Rostrup, Egill; Glenthøj, Birte Yding

    2015-01-01

    One of best validated findings in schizophrenia research is the association between blockade of dopamine D2 receptors and the effects of antipsychotics on positive psychotic symptoms. The aim of the present study was to examine correlations between baseline striatal D2/3 receptor binding potential (BPp) values and treatment outcome in a cohort of antipsychotic-naïve first-episode schizophrenia patients. Additionally, we wished to investigate associations between striatal dopamine D2/3 receptor blockade and alterations of negative symptoms as well as functioning and subjective well-being. Twenty-eight antipsychotic-naïve schizophrenia patients and 26 controls were included in the study. Single-photon emission computed tomography (SPECT) with [123I]iodobenzamide ([123I]-IBZM) was used to examine striatal D2/3 receptor BPp. Patients were examined before and after 6 weeks of treatment with the D2/3 receptor antagonist amisulpride. There was a significant negative correlation between striatal D2/3 receptor BPp at baseline and improvement of positive symptoms in the total group of patients. Comparing patients responding to treatment to nonresponders further showed significantly lower baseline BPp in the responders. At follow-up, the patients demonstrated a negative correlation between the blockade and functioning, whereas no associations between blockade and negative symptoms or subjective well-being were observed. The results show an association between striatal BPp of dopamine D2/3 receptors in antipsychotic-naïve first-episode patients with schizophrenia and treatment response. Patients with a low BPp have a better treatment response than patients with a high BPp. The results further suggest that functioning may decline at high levels of dopamine receptor blockade. PMID:25698711

  19. [Recommended values of energy density in soup or gruel-like foods, for feeding of preschool children].

    Science.gov (United States)

    Araya, H; Alviña, M; Vera, G; Pak, N

    1991-03-01

    The low energy density of the diets has been proposed by several authors as an essential factor which conditions the inadequate energy intake of preschool children of developing countries. However, there are few controlled studies in relation to the volumes which children are able to consume when energy density changes. The objective of this research was to establish recommended values of energy density for preparations with a soup or gruel consistency. The study was carried out in 100 preschool children from 3 to 4 years old who attended a Day Care Center in Santiago, Chile. Six formulas of a mixture of extruded pea-rice with different energy densities and viscosities: 0.8, 1.2 and 1.6 kcal/g and 3,000 and 9,000 cp. were studied. These experimental conditions were obtained modifying the product concentration and adding malt flour. Food consumption was determined at lunch time. Energy adequacy was calculated using the 1985 FAO-OMS-UNU requirements. Children increased significantly their energy intake when energy density of both types of consistency, soup or gruel, was higher. Energy adequacy ranged from 15% when preparations had an energy density of 0.8 kcal/g to 35%, when the preparations had an energy density of 1.6 kcal/g. The formulas which had 1.6 kcal/g fulfilled 100% of the energy requirements of preschool children for lunch time, and should be the recommended energy density for soup or gruels, when they are given as the only food. The energy density of 1.2 kcal/g needs a food complement which supplies 120 kcal, and lower values would be inadequate for preschool children feeding purposes.(ABSTRACT TRUNCATED AT 250 WORDS)

  20. Policy options when giving negative externalities market value. Clean energy policymaking and restructuring the Western Australian energy sector

    International Nuclear Information System (INIS)

    McHenry, Mark

    2009-01-01

    Uncertainty surrounds the choice of instruments that internalise fossil-fuel pollution at the local, regional and global level. This work outlines the considerable growth in the Western Australian (WA) energy sector and explores the available options and potential hazards of using specific instruments to internalise externalities. These core options are discussed with respect to liberalising energy markets, providing private investment certainty, and imparting commentary on the developments and consequences of reform in the WA context. As a large energy exporter, providing certainty for the WA energy sector investment and the community is necessary to maintain the current prosperity. Remarkably, in the decades of market reform progress, the absence of one essential element is evident: economic externalities. Policymakers are under increasing pressure to understand economic reform, new energy markets and the multifaceted repercussions they entail. With modern energy reform sitting squarely within the milieu of more efficient governments and climate policy, there are clear economic advantages to internalising negative and positive externalities and other market distortions during energy market developments. Ignoring market failures when commercialising government-owned energy utilities in de-regulated and competitive markets invites continued ad-hoc government interference that generates investment uncertainty in addition to a perplexed electorate. (author)

  1. The Value of CO2-Geothermal Bulk Energy Storage to Reducing CO2 Emissions Compared to Conventional Bulk Energy Storage Technologies

    Science.gov (United States)

    Ogland-Hand, J.; Bielicki, J. M.; Buscheck, T. A.

    2016-12-01

    Sedimentary basin geothermal resources and CO2 that is captured from large point sources can be used for bulk energy storage (BES) in order to accommodate higher penetration and utilization of variable renewable energy resources. Excess energy is stored by pressurizing and injecting CO2 into deep, porous, and permeable aquifers that are ubiquitous throughout the United States. When electricity demand exceeds supply, some of the pressurized and geothermally-heated CO2 can be produced and used to generate electricity. This CO2-BES approach reduces CO2 emissions directly by storing CO2 and indirectly by using some of that CO2 to time-shift over-generation and displace CO2 emissions from fossil-fueled power plants that would have otherwise provided electricity. As such, CO2-BES may create more value to regional electricity systems than conventional pumped hydro energy storage (PHES) or compressed air energy storage (CAES) approaches that may only create value by time-shifting energy and indirectly reducing CO2 emissions. We developed and implemented a method to estimate the value that BES has to reducing CO2 emissions from regional electricity systems. The method minimizes the dispatch of electricity system components to meet exogenous demand subject to various CO2 prices, so that the value of CO2 emissions reductions can be estimated. We applied this method to estimate the performance and value of CO2-BES, PHES, and CAES within real data for electricity systems in California and Texas over the course of a full year to account for seasonal fluctuations in electricity demand and variable renewable resource availability. Our results suggest that the value of CO2-BES to reducing CO2 emissions may be as much as twice that of PHES or CAES and thus CO2-BES may be a more favorable approach to energy storage in regional electricity systems, especially those where the topography is not amenable to PHES or the subsurface is not amenable to CAES.

  2. What Is the Structure of the Naphthalene-Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations.

    Science.gov (United States)

    Attah, Isaac K; Platt, Sean P; Meot-Ner Mautner, Michael; El-Shall, M Samy; Peverati, Roberto; Head-Gordon, Martin

    2015-04-02

    The binding energy of the naphthalene(+•)(benzene) heterodimer cation has been determined to be 7.9 ± 1 kcal/mol for C10H8(+•)(C6H6) and 8.1 ± 1 kcal/mol for C10H8(+•)(C6D6) by equilibrium thermochemical measurements using the mass-selected drift cell technique. A second benzene molecule binds to the C10H8(+•)(C6D6) dimer with essentially the same energy (8.4 ± 1 kcal/mol), suggesting that the two benzene molecules are stacked on opposite sides of the naphthalene cation in the (C6D6)C10H8(+•)(C6D6) heterotrimer. The lowest-energy isomers of the C10H8(+•)(C6D6) and (C6D6)C10H8(+•)(C6D6) dimer and trimer calculated using the M11/cc-pVTZ method have parallel stacked structures with enthalpies of binding (-ΔH°) of 8.4 and 9.0 kcal/mol, respectively, in excellent agreement with the experimental values. The stacked face-to-face class of isomers is calculated to have substantial charge-transfer stabilization of about 45% of the total interaction energy despite the large difference between the ionization energies of benzene and naphthalene. Similarly, significant delocalization of the positive charge is found among all three fragments of the (C6D6)C10H8(+•)(C6D6) heterotrimer, thus leaving only 46% of the total charge on the central naphthalene moiety. This unexpectedly high charge-transfer component results in activating two benzene molecules in the naphthalene(+•)(benzene)2 heterotrimer cation to associate with a third benzene molecule at 219 K to form a benzene trimer cation and a neutral naphthalene molecule. The global minimum of the C10H8(+•)(C6H6)2 heterotrimer is found to be the one where the naphthalene cation is sandwiched between two benzene molecules. It is remarkable, and rather unusual, that the binding energy of the second benzene molecule is essentially the same as that of the first. This is attributed to the enhanced charge-transfer interaction in the stacked trimer radical cation.

  3. Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

    Science.gov (United States)

    Güssregen, Stefan; Matter, Hans; Hessler, Gerhard; Lionta, Evanthia; Heil, Jochen; Kast, Stefan M

    2017-07-24

    Water molecules play an essential role for mediating interactions between ligands and protein binding sites. Displacement of specific water molecules can favorably modulate the free energy of binding of protein-ligand complexes. Here, the nature of water interactions in protein binding sites is investigated by 3D RISM (three-dimensional reference interaction site model) integral equation theory to understand and exploit local thermodynamic features of water molecules by ranking their possible displacement in structure-based design. Unlike molecular dynamics-based approaches, 3D RISM theory allows for fast and noise-free calculations using the same detailed level of solute-solvent interaction description. Here we correlate molecular water entities instead of mere site density maxima with local contributions to the solvation free energy using novel algorithms. Distinct water molecules and hydration sites are investigated in multiple protein-ligand X-ray structures, namely streptavidin, factor Xa, and factor VIIa, based on 3D RISM-derived free energy density fields. Our approach allows the semiquantitative assessment of whether a given structural water molecule can potentially be targeted for replacement in structure-based design. Finally, PLS-based regression models from free energy density fields used within a 3D-QSAR approach (CARMa - comparative analysis of 3D RISM Maps) are shown to be able to extract relevant information for the interpretation of structure-activity relationship (SAR) trends, as demonstrated for a series of serine protease inhibitors.

  4. Interval-Valued Neutrosophic Bonferroni Mean Operators and the Application in the Selection of Renewable Energy

    OpenAIRE

    Pu Ji; Peng-fei Cheng; Hong-yu Zhang; Jian-qiang Wang

    2018-01-01

    Renewable energy selection, which is a multi-criteria decision-making (MCDM) problem, is crucial for the sustainable development of economy. Criteria are interdependent in the selection problem of renewable energy.

  5. Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.

    Science.gov (United States)

    Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej; Li, Xiang; Bowen, Kit H

    2008-08-07

    The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-bound state. The canonical tautomer as well as four tautomers that result from proton transfer from an NH group to a C atom were investigated computationally. At the Hartree-Fock and second-order Moller-Plesset perturbation theory levels, the adiabatic electron affinity (AEA) and the VDE have been converged to the limit of a complete basis set to within +/-1 meV. Post-MP2 electron-correlation effects have been determined at the coupled-cluster level of theory including single, double, and noniterative triple excitations. The quantum chemical calculations suggest that the most stable valence anion of uracil is the anion of a tautomer that results from a proton transfer from N1H to C5. It is characterized by an AEA of 135 meV and a VDE of 1.38 eV. The peak maximum is as much as 1 eV larger, however, and the photoelectron intensity is only very weak at 1.38 eV. The PES does not lend support either to the valence anion of the canonical tautomer, which is the second most stable anion, and whose VDE is computed at about 0.60 eV. Agreement between the peak maximum and the computed VDE is only found for the third most stable tautomer, which shows an AEA of approximately -0.1 eV and a VDE of 2.58 eV. This tautomer results from a proton transfer from N3H to C5. The results illustrate that the characteristics of biomolecular anions are highly dependent on their tautomeric form. If indeed the third most stable anion is observed in the experiment, then it remains an open question why and how this species is formed under the given conditions.

  6. A Fourth Party Energy Provider for the Construction Value Chain: Identifying Needs and Establishing Requirements

    OpenAIRE

    Cavalieri , Sergio; Ierace , Stefano; Pedrali , Nicola; Pinto , Roberto

    2012-01-01

    Part V: Product and Asset Lifecycle Management; International audience; Today’s building and energy management market is heterogeneous and complex. Most of the players in the construction market are not in possession of the managerial capability to fully control the dynamics that affect their energy costs in terms of energy sourcing and energy management. Moreover, construction industry needs to rely on a stronger technical and commercial expertise. On one hand, there is a need of an in-depth...

  7. Final Report for Clean, Reliable, Affordable Energy that Reflects the Values of the Pinoleville Pomo Nation

    Energy Technology Data Exchange (ETDEWEB)

    Steele, Lenora [Self-Governance Director; Sampsel, Zachary N [Program Director

    2014-07-21

    This report aims to present and analyze information on the potential of renewable energy power systems and electric vehicle charging near the Pinoleville Pomo Nation in Ukiah, California to provide an environmentally-friendly, cost-effective energy and transportation options for development. For each renewable energy option we examine, solar, wind, microhydro, and biogas in this case, we compiled technology and cost information for construction, estimates of energy capacity, and data on electricity exports rates.

  8. Hydrostatic pressure effects on the {gamma}-X conduction band mixing and the binding energy of a donor impurity in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia); Lopez, S.Y. [Facultad de Educacion, Universidad de Antioquia, AA 1226, Medellin (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, C.P. 62210, Cuernavaca (Mexico)

    2007-06-15

    Mixing between {gamma} and X valleys of the conduction band in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells is investigated taken into account the effect of applied hydrostatic pressure. This effect is introduced via the pressure-dependent values of the corresponding energy gaps and the main band parameters. The mixing is considered along the lines of a phenomenological model. Variation of the confined ground state in the well as a function of the pressure is reported. The dependencies of the variationally calculated binding energy of a donor impurity with the hydrostatic pressure and well width are also presented. It is shown that the inclusion of the {gamma}-X mixing explains the non-linear behavior in the photoluminescence peak of confined exciton states that has been observed for pressures above 20 kbar. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Analysis and monitoring of energy security and prediction of indicator values using conventional non-linear mathematical programming

    Directory of Open Access Journals (Sweden)

    Elena Vital'evna Bykova

    2011-09-01

    Full Text Available This paper describes the concept of energy security and a system of indicators for its monitoring. The indicator system includes more than 40 parameters that reflect the structure and state of fuel and energy complex sectors (fuel, electricity and heat & power, as well as takes into account economic, environmental and social aspects. A brief description of the structure of the computer system to monitor and analyze energy security is given. The complex contains informational, analytical and calculation modules, provides applications for forecasting and modeling energy scenarios, modeling threats and determining levels of energy security. Its application to predict the values of the indicators and methods developed for it are described. This paper presents a method developed by conventional nonlinear mathematical programming needed to address several problems of energy and, in particular, the prediction problem of the security. An example of its use and implementation of this method in the application, "Prognosis", is also given.

  10. Binding energy of donor impurity states and optical absorption in the Tietz-Hua quantum well under an applied electric field

    Science.gov (United States)

    Al, E. B.; Kasapoglu, E.; Sakiroglu, S.; Duque, C. A.; Sökmen, I.

    2018-04-01

    For a quantum well which has the Tietz-Hua potential, the ground and some excited donor impurity binding energies and the total absorption coefficients, including linear and third order nonlinear terms for the transitions between the related impurity states with respect to the structure parameters and the impurity position as well as the electric field strength are investigated. The binding energies were obtained using the effective-mass approximation within a variational scheme and the optical transitions between any two impurity states were calculated by using the density matrix formalism and the perturbation expansion method. Our results show that the effects of the electric field and the structure parameters on the optical transitions are more pronounced. So we can adjust the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric field as well as the structure parameters.

  11. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.J. [Colorado School of Mines, Golden, CO (United States); Berry, G.; Rockett, A. [Univ. of Illinois, Urbana-Champaign, IL (United States)] [and others

    1997-04-01

    Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe{sub 2}, one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies.

  12. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe2

    International Nuclear Information System (INIS)

    Nelson, A.J.; Berry, G.; Rockett, A.

    1997-01-01

    Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe 2 , one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies

  13. Evaluation of the net energy value of glucose (cerelose) and maize starch in diets for rainbow trout (Salmo gairdneri).

    Science.gov (United States)

    Hilton, J W; Atkinson, J L; Slinger, S J

    1987-11-01

    1. Quadruplicate groups of rainbow trout (Salmo gairdneri) (mean body-weight 24.9 g) were reared on six dietary treatments (practical-type diets) in a modified paired-feeding experiment for 12 weeks at 15 degrees to determine the net energy (NE) value of starch and glucose to rainbow trout. 2. Three test diets were prepared to contain (g/kg): 0 supplemented carbohydrate (diet 1), 250 maize starch (diet 2) and 250 glucose (diet 3) and were given ad lib. to the trout with the feeding rate of the glucose- and starch-fed groups being monitored after each feeding. The remaining three treatments involved controlled feeding of the trout with diet 1 at 75% of the feed intake of trout reared on diets 2 and 3, so as to provide the same levels of protein and lipids without carbohydrate, and with diet 2 at 100% of the feed intake of trout reared on diet 3. 3. The difference in the final carcass energy of the ad lib.-fed group and the respective controlled-fed group divided by the amount of dietary glucose or starch energy consumed by the trout is the NE value for that carbohydrate. 4. The determined NE value of glucose was 3.99 kJ/g and starch 2.17 kJ/g, which is 24.6 and 12.6% respectively of the gross energy values of these carbohydrates in rainbow trout. 5. The results indicate that digestible energy and calculated metabolizable energy values for carbohydrates in rainbow trout overestimate the utilizable energy content of the diet.(ABSTRACT TRUNCATED AT 250 WORDS)

  14. Acoustic emission energy b-value for local damage evaluation in reinforced concrete structures subjected to seismic loadings

    Science.gov (United States)

    Sagasta, Francisco; Zitto, Miguel E.; Piotrkowski, Rosa; Benavent-Climent, Amadeo; Suarez, Elisabet; Gallego, Antolino

    2018-03-01

    A modification of the original b-value (Gutenberg-Richter parameter) is proposed to evaluate local damage of reinforced concrete structures subjected to dynamical loads via the acoustic emission (AE) method. The modification, shortly called energy b-value, is based on the use of the true energy of the AE signals instead of its peak amplitude, traditionally used for the calculation of b-value. The proposal is physically supported by the strong correlation between the plastic strain energy dissipated by the specimen and the true energy of the AE signals released during its deformation and cracking process, previously demonstrated by the authors in several publications. AE data analysis consisted in the use of guard sensors and the Continuous Wavelet Transform in order to separate primary and secondary emissions as much as possible according to particular frequency bands. The approach has been experimentally applied to the AE signals coming from a scaled reinforced concrete frame structure, which was subjected to sequential seismic loads of incremental acceleration peak by means of a 3 × 3 m2 shaking table. For this specimen two beam-column connections-one exterior and one interior-were instrumented with wide band low frequency sensors properly attached on the structure. Evolution of the energy b-value along the loading process accompanies the evolution of the severe damage at the critical regions of the structure (beam-column connections), thus making promising its use for structural health monitoring purposes.

  15. Effect of structural modulation and thickness of a graphene overlayer on the binding energy of the Rashba-type surface state of Ir(111)

    International Nuclear Information System (INIS)

    Sánchez-Barriga, J; Marchenko, D; Rader, O; Varykhalov, A; Bihlmayer, G; Wortmann, D

    2013-01-01

    The Ir(111) surface is known to host a surface state with a giant spin–orbit splitting due to the Rashba effect. This surface state is stable even in air when Ir is protected with an epitaxial graphene overlayer. In the present paper, we reveal an effect allowing one to tune the binding energy of this spin-split surface state up and down and demonstrate the practical application of this effect by two different approaches. The first approach is related to a decoration of the moiré pattern of single-layer graphene on Ir(111) by self-assembled nanoclusters of different compositions. The clusters locally pin graphene to the Ir substrate and enhance the amplitude of its structural corrugation, which, in turn, leads to an increase in the surface state binding energy. The second approach is related to the synthesis of few-layer graphene on Ir(111) by segregation of carbon. Additional graphene layers induce a shift of the Ir surface state towards lower binding energies and bring it almost to the Fermi level. Based on density functional calculations performed for the graphene/Ir(111) system, we show that in both cases the effect causing the binding energy shifts is intimately related to the distance between graphene and the Ir surface, which is subject to change due to deposition of clusters or by increasing the amount of graphene overlayers. In contrast, the observed spin–orbit splitting of the Ir(111) surface state remains remarkably robust and constant in all cases. Our theoretical analysis reveals that such stability can be explained by the localization properties of the Ir surface state that is a deep surface resonance. (paper)

  16. Binding Energies of the pi-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Nachtigallová, Dana; Mazzoni, F.; Pasquini, M.; Pietraperzia, G.; Becucci, M.; Müller-Dethlefs, K.; Hobza, Pavel

    2015-01-01

    Roč. 21, č. 18 (2015), s. 6740-6746 ISSN 0947-6539 R&D Projects: GA ČR GBP208/12/G016 Grant - others:GA MŠk(CZ) ED2.1.00/03.0058 Program:ED Institutional support: RVO:61388963 Keywords : binding energy * noncovalent interactions * pi stacking * laser spectroscopy * CCSD(T) calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.771, year: 2015

  17. Reference binding energies of transition metal carbides by core-level x-ray photoelectron spectroscopy free from Ar+ etching artefacts

    Science.gov (United States)

    Greczynski, G.; Primetzhofer, D.; Hultman, L.

    2018-04-01

    We report x-ray photoelectron spectroscopy (XPS) core level binding energies (BE's) for the widely-applicable groups IVb-VIb transition metal carbides (TMCs) TiC, VC, CrC, ZrC, NbC, MoC, HfC, TaC, and WC. Thin film samples are grown in the same deposition system, by dc magnetron co-sputtering from graphite and respective elemental metal targets in Ar atmosphere. To remove surface contaminations resulting from exposure to air during sample transfer from the growth chamber into the XPS system, layers are either (i) Ar+ ion-etched or (ii) UHV-annealed in situ prior to XPS analyses. High resolution XPS spectra reveal that even gentle etching affects the shape of core level signals, as well as BE values, which are systematically offset by 0.2-0.5 eV towards lower BE. These destructive effects of Ar+ ion etch become more pronounced with increasing the metal atom mass due to an increasing carbon-to-metal sputter yield ratio. Systematic analysis reveals that for each row in the periodic table (3d, 4d, and 5d) C 1s BE increases from left to right indicative of a decreased charge transfer from TM to C atoms, hence bond weakening. Moreover, C 1s BE decreases linearly with increasing carbide/metal melting point ratio. Spectra reported here, acquired from a consistent set of samples in the same instrument, should serve as a reference for true deconvolution of complex XPS cases, including multinary carbides, nitrides, and carbonitrides.

  18. The role of extra-atomic relaxation in determining Si2p binding energy shifts at silicon/silicon oxide interfaces

    International Nuclear Information System (INIS)

    Zhang, K.Z.; Greeley, J.N.; Banaszak Holl, M.M.; McFeely, F.R.

    1997-01-01

    The observed binding energy shift for silicon oxide films grown on crystalline silicon varies as a function of film thickness. The physical basis of this shift has previously been ascribed to a variety of initial state effects (Si endash O ring size, strain, stoichiometry, and crystallinity), final state effects (a variety of screening mechanisms), and extrinsic effects (charging). By constructing a structurally homogeneous silicon oxide film on silicon, initial state effects have been minimized and the magnitude of final state stabilization as a function of film thickness has been directly measured. In addition, questions regarding the charging of thin silicon oxide films on silicon have been addressed. From these studies, it is concluded that initial state effects play a negligible role in the thickness-dependent binding energy shift. For the first ∼30 Angstrom of oxide film, the thickness-dependent binding energy shift can be attributed to final state effects in the form of image charge induced stabilization. Beyond about 30 Angstrom, charging of the film occurs. copyright 1997 American Institute of Physics

  19. Quantifying the value that energy efficiency and renewable energy provide as a hedge against volatile natural gas prices

    Energy Technology Data Exchange (ETDEWEB)

    Bolinger, Mark; Wiser, Ryan; Bachrach, Devra; Golove, William

    2002-05-15

    Advocates of energy efficiency and renewable energy have long argued that such technologies can mitigate fuel price risk within a resource portfolio. Such arguments--made with renewed vigor in the wake of unprecedented natural gas price volatility during the winter of 2000/2001--have mostly been qualitative in nature, however, with few attempts to actually quantify the price stability benefit that these sources provide. In evaluating this benefit, it is important to recognize that alternative price hedging instruments are available--in particular, gas-based financial derivatives (futures and swaps) and physical, fixed-price gas contracts. Whether energy efficiency and renewable energy can provide price stability at lower cost than these alternative means is therefore a key question for resource acquisition planners. In this paper we evaluate the cost of hedging gas price risk through financial hedging instruments. To do this, we compare the price of a 10-year natural gas swap (i.e., what it costs to lock in prices over the next 10 years) to a 10-year natural gas price forecast (i.e., what the market is expecting spot natural gas prices to be over the next 10 years). We find that over the past two years natural gas users have had to pay a premium as high as $0.76/mmBtu (0.53/242/kWh at an aggressive 7,000 Btu/kWh heat rate) over expected spot prices to lock in natural gas prices for the next 10 years. This incremental cost to hedge gas price risk exposure is potentially large enough - particularly if incorporated by policymakers and regulators into decision-making practices - to tip the scales away from new investments in variable-price, natural gas-fired generation and in favor of fixed-price investments in energy efficiency and renewable energy.

  20. Quantifying the value that energy efficiency and renewable energy provide as a hedge against volatile natural gas prices

    International Nuclear Information System (INIS)

    Bolinger, Mark; Wiser, Ryan; Bachrach, Devra; Golove, William

    2002-01-01

    Advocates of energy efficiency and renewable energy have long argued that such technologies can mitigate fuel price risk within a resource portfolio. Such arguments-made with renewed vigor in the wake of unprecedented natural gas price volatility during the winter of 2000/2001-have mostly been qualitative in nature, however, with few attempts to actually quantify the price stability benefit that these sources provide. In evaluating this benefit, it is important to recognize that alternative price hedging instruments are available-in particular, gas-based financial derivatives (futures and swaps) and physical, fixed-price gas contracts. Whether energy efficiency and renewable energy can provide price stability at lower cost than these alternative means is therefore a key question for resource acquisition planners. In this paper we evaluate the cost of hedging gas price risk through financial hedging instruments. To do this, we compare the price of a 10-year natural gas swap (i.e., what it costs to lock in prices over the next 10 years) to a 10-year natural gas price forecast (i.e., what the market is expecting spot natural gas prices to be over the next 10 years). We find that over the past two years natural gas users have had to pay a premium as high as$0.76/mmBtu (0.53/242/kWh at an aggressive 7,000 Btu/kWh heat rate) over expected spot prices to lock in natural gas prices for the next 10 years. This incremental cost to hedge gas price risk exposure is potentially large enough - particularly if incorporated by policymakers and regulators into decision-making practices - to tip the scales away from new investments in variable-price, natural gas-fired generation and in favor of fixed-price investments in energy efficiency and renewable energy