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Sample records for binding energy distribution

  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. 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.

  3. 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

  4. 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.

  5. 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

  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. 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

  8. 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

  9. 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)

  10. 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

  11. 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

  12. 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)

  13. 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.

  14. 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

  15. 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.

  16. Distributed Energy Implementation Options

    Energy Technology Data Exchange (ETDEWEB)

    Shah, Chandralata N [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-09-13

    This presentation covers the options for implementing distributed energy projects. It distinguishes between options available for distributed energy that is government owned versus privately owned, with a focus on the privately owned options including Energy Savings Performance Contract Energy Sales Agreements (ESPC ESAs). The presentation covers the new ESPC ESA Toolkit and other Federal Energy Management Program resources.

  17. Distributed Energy Technology Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — The Distributed Energy Technologies Laboratory (DETL) is an extension of the power electronics testing capabilities of the Photovoltaic System Evaluation Laboratory...

  18. 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

  19. 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

  20. DEM - distribution energy management

    Energy Technology Data Exchange (ETDEWEB)

    Seppaelae, A; Kekkonen, V; Koreneff, G [VTT Energy, Espoo (Finland); and others

    1998-08-01

    The electricity market was de-regulated in Finland at the end of 1995 and the customers can now freely choose their power suppliers. The national grid and local distribution network operators are now separated from the energy business. The network operators transmit the electric power to the customers on equal terms regardless from whom the power is purchased. The Finnish national grid is owned by one company Finnish Power Grid PLC (Fingrid). The major shareholders of Fingrid are the state of Finland, two major power companies and institutional investors. In addition there are about 100 local distribution utilities operating the local 110 kV, 20 kV and 0.4 kV networks. The distribution utilities are mostly owned by the municipalities and towns. In each network one energy supplier is always responsible for the hourly energy balance in the network (a `host`) and it also has the obligation to provide public energy prices accessible to any customer in the network`s area. The Finnish regulating authorities nominate such a supplier who has a dominant market share in the network`s area as the supplier responsible for the network`s energy balance. A regulating authority, called the Electricity Market Centre, ensures that the market is operating properly. The transmission prices and public energy prices are under the Electricity Market Centre`s control. For domestic and other small customers the cost of hourly metering (ca. 1000 US$) would be prohibitive and therefore the use of conventional energy metering and load models is under consideration by the authorities. Small customer trade with the load models (instead of the hourly energy recording) is scheduled to start in the first half of 1998. In this presentation, the problems of energy management from the standpoint of the energy trading and distributing companies in the new situation are first discussed. The topics covered are: the hourly load data management, the forecasting and estimation of hourly energy demands

  1. 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.

  2. Distributed energy store railgun

    International Nuclear Information System (INIS)

    Marshall, R.A.

    1991-01-01

    This paper reports that when the limiting case of a distributed energy store railgun is analyzed, i.e., the case where the space between adjacent energy stores become indefinitely small, three important results are obtained. First, the shape of the current pulse delivered by each store is sinusoidal and an exponential tail. Second, the rail-to-rail voltage behind the rear-most active store approaches zero. Third, it is not possible to choose parameters in such a way that capacitor crowbars can be eliminated

  3. 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....

  4. 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.

  5. 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

  6. 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.

  7. Distributed Wind Energy in Idaho

    Energy Technology Data Exchange (ETDEWEB)

    Gardner, John [Boise State Univ., ID (United States); Johnson, Kathryn [Colorado School of Mines, Golden, CO (United States); Haynes, Todd [Boise State Univ., ID (United States); Seifert, Gary [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2009-01-31

    This project is a research and development program aimed at furthering distributed wind technology. In particular, this project addresses some of the barriers to distributed wind energy utilization in Idaho.

  8. Distributed Energy Resources Test Facility

    Data.gov (United States)

    Federal Laboratory Consortium — NREL's Distributed Energy Resources Test Facility (DERTF) is a working laboratory for interconnection and systems integration testing. This state-of-the-art facility...

  9. Distributed renewable energy

    African Journals Online (AJOL)

    and is borne by households, businesses and the government. ... maintenance, fuelling and purchase of new generators for the .... sales--a testament to the innovation and drive energy .... creation and overall economic growth, the focus must ...

  10. Energy distribution in semiconductors

    International Nuclear Information System (INIS)

    Ance, C.

    1979-01-01

    For various semiconductors the dispersive energy Esub(d) defined in the Wemple-Didomenico model is connected with the covalent and ionic energies Esub(h) and C. A continuous curve of ionicity against the ratio of the two energies Esub(A) and Esub(B), connected to Esub(h) and C is reported. Afromowitz's model is applied to the ternary compounds Gasub(1-x)Alsub(x)Sb using optical decomposition. From these results the average energy gap Esub(g) is given by Esub(g) = D 0 M 0 sup((IB))/(epsilon 1 (0)-1) where M 0 sup((IB)) is the interband transition contribution to the optical moment M 0 . (author)

  11. 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

  12. 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.

  13. 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

  14. Eel calcitonin binding site distribution and antinociceptive activity in rats

    International Nuclear Information System (INIS)

    Guidobono, F.; Netti, C.; Sibilia, V.; Villa, I.; Zamboni, A.; Pecile, A.

    1986-01-01

    The distribution of binding site for [ 125 I]-eel-calcitonin (ECT) to rat central nervous system, studied by an autoradiographic technique, showed concentrations of binding in the diencephalon, the brain stem and the spinal cord. Large accumulations of grains were seen in the hypothalamus, the amygdala, in the fasciculus medialis prosencephali, in the fasciculus longitudinalis medialis, in the ventrolateral part of the periventricular gray matter, in the lemniscus medialis and in the raphe nuclei. The density of grains in the reticular formation and in the nucleus tractus spinalis nervi trigemini was more moderate. In the spinal cord, grains were scattered throughout the dorsal horns. Binding of the ligand was displaced equally by cold ECT and by salmon CT(sCT), indicating that both peptides bind to the same receptors. Human CT was much weaker than sCT in displacing [ 125 I]-ECT binding. The administration of ECT into the brain ventricles of rats dose-dependently induced a significant and long-lasting enhancement of hot-plate latencies comparable with that obtained with sCT. The antinociceptive activity induced by ECT is compatible with the topographical distribution of binding sites for the peptide and is a further indication that fish CTs are active in the mammalian brain

  15. Reactive Power from Distributed Energy

    Energy Technology Data Exchange (ETDEWEB)

    Kueck, John; Kirby, Brendan; Rizy, Tom; Li, Fangxing; Fall, Ndeye

    2006-12-15

    Distributed energy is an attractive option for solving reactive power and distribution system voltage problems because of its proximity to load. But the cost of retrofitting DE devices to absorb or produce reactive power needs to be reduced. There also needs to be a market mechanism in place for ISOs, RTOs, and transmission operators to procure reactive power from the customer side of the meter where DE usually resides. (author)

  16. Reactive Power from Distributed Energy

    International Nuclear Information System (INIS)

    Kueck, John; Kirby, Brendan; Rizy, Tom; Li, Fangxing; Fall, Ndeye

    2006-01-01

    Distributed energy is an attractive option for solving reactive power and distribution system voltage problems because of its proximity to load. But the cost of retrofitting DE devices to absorb or produce reactive power needs to be reduced. There also needs to be a market mechanism in place for ISOs, RTOs, and transmission operators to procure reactive power from the customer side of the meter where DE usually resides. (author)

  17. Institutional distributed energy interconnection barriers

    International Nuclear Information System (INIS)

    Castelaz, S.A.

    2002-01-01

    This PowerPoint presentation provided an introduction to Encorp Inc., a leading provider of network technology and infrastructure management solutions for the distributed energy market. Encorp develops and markets software and hardware technology solutions for communications, control and networking of distributed energy. It is developing and implementing real-time, distributed energy-focused solutions for a wide variety of applications through new products and services which are technology neutral, and easily networked. Encorp controls more than 500 MW of distributed power with a total of 127 customers. This paper reviewed 3 barriers (regulatory, contractual/tariffs, and business practices) based on US experience. The challenge remaining is to determine if microgrids can be used effectively, and to determine the limitations of bi-directional power flows. The key issues regarding how end-users can share the costs and maximize on the benefits of distributed energy resources include: standby service charges, departing load charges, regulatory uncertainty, rate class degradation, lack of incentives for utility cost reduction, and lack of ability to create experimental tariffs. tabs., figs

  18. 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.

  19. Distribution System Pricing with Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Hledik, Ryan [The Brattle Group, Cambridge, MA (United States); Lazar, Jim [The Regulatory Assistance Project, Montpelier, VT (United States); Schwartz, Lisa [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2017-08-16

    Technological changes in the electric utility industry bring tremendous opportunities and significant challenges. Customers are installing clean sources of on-site generation such as rooftop solar photovoltaic (PV) systems. At the same time, smart appliances and control systems that can communicate with the grid are entering the retail market. Among the opportunities these changes create are a cleaner and more diverse power system, the ability to improve system reliability and system resilience, and the potential for lower total costs. Challenges include integrating these new resources in a way that maintains system reliability, provides an equitable sharing of system costs, and avoids unbalanced impacts on different groups of customers, including those who install distributed energy resources (DERs) and low-income households who may be the least able to afford the transition.

  20. 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.

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

    Science.gov (United States)

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

    2008-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-03-12

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

  3. Distributed coordination of energy storage with distributed generators

    NARCIS (Netherlands)

    Yang, Tao; Wu, Di; Stoorvogel, Antonie Arij; Stoustrup, Jakob

    2016-01-01

    With a growing emphasis on energy efficiency and system flexibility, a great effort has been made recently in developing distributed energy resources (DER), including distributed generators and energy storage systems. This paper first formulates an optimal DER coordination problem considering

  4. Interconnection of Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Reiter, Emerson [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2017-04-19

    This is a presentation on interconnection of distributed energy resources, including the relationships between different aspects of interconnection, best practices and lessons learned from different areas of the U.S., and an update on technical advances and standards for interconnection.

  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. 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...

  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. Energy efficient distributed computing systems

    CERN Document Server

    Lee, Young-Choon

    2012-01-01

    The energy consumption issue in distributed computing systems raises various monetary, environmental and system performance concerns. Electricity consumption in the US doubled from 2000 to 2005.  From a financial and environmental standpoint, reducing the consumption of electricity is important, yet these reforms must not lead to performance degradation of the computing systems.  These contradicting constraints create a suite of complex problems that need to be resolved in order to lead to 'greener' distributed computing systems.  This book brings together a group of outsta

  10. 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...

  11. Energy Distribution and Economic Growth

    DEFF Research Database (Denmark)

    Dalgaard, Carl-Johan Lars; Strulik, Holger

    2011-01-01

    This research examines the physical constraints on the growth process. In order to run, maintain and build capital energy is required to be distributed to geographically dispersed sites where investments are deemed profitable. We capture this aspect of physical reality by a network theory....../2 and 3/4, depending on the efficiency of the network. Together with an energy conservation equation, capturing instantaneous aggregate demand for electricity, we are able to provide a metabolic-energetic founded law of motion for capital per capita that is mathematically isomorphic to the one emanating...... of electricity distribution. The model leads to a supply relation according to which feasible electricity consumption per capita rises with the size of the economy, as measured by capital per capita. Specifically, the relation is a simple power law with an exponent assigned to capital that is bounded between 1...

  12. Enhanced distributed energy resource system

    Science.gov (United States)

    Atcitty, Stanley [Albuquerque, NM; Clark, Nancy H [Corrales, NM; Boyes, John D [Albuquerque, NM; Ranade, Satishkumar J [Las Cruces, NM

    2007-07-03

    A power transmission system including a direct current power source electrically connected to a conversion device for converting direct current into alternating current, a conversion device connected to a power distribution system through a junction, an energy storage device capable of producing direct current connected to a converter, where the converter, such as an insulated gate bipolar transistor, converts direct current from an energy storage device into alternating current and supplies the current to the junction and subsequently to the power distribution system. A microprocessor controller, connected to a sampling and feedback module and the converter, determines when the current load is higher than a set threshold value, requiring triggering of the converter to supply supplemental current to the power transmission system.

  13. Energy conservation in electric distribution

    International Nuclear Information System (INIS)

    Lee, Chong-Jin.

    1994-01-01

    This paper discusses the potential for energy and power savings that exist in electric power delivery systems. These savings translate into significant financial and environmental benefits for electricity producers and consumers as well as for society in general. AlliedSignal's knowledge and perspectives on this topic are the result of discussions with hundreds of utility executives, government officials and other industry experts over the past decade in conjunction with marketing our Amorphous Metal technology for electric distribution transformers. Amorphous metal is a technology developed by AlliedSignal that significantly reduces the energy lost in electric distribution transformers at an incremental cost of just a few cents per kilo-Watt-hour. The purpose of this paper is to discuss: Amorphous Metal Alloy Technology; Energy Savings Opportunity; The Industrial Barriers and Remedies; Worldwide Demand; and A Low Risk Strategy. I wish this presentation will help KEPCO achieve their stated aims of ensuring sound development of the national economy and enhancement of public life through the economic and stable supply of electric power. AlliedSignal Korea Ltd. in conjunction with AlliedSignal Amorphous Metals in the U.S. are here to work with KEPCO, transformer manufacturers, industry, and government agencies to achieve greater efficiency in power distribution

  14. 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.

  15. 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....

  16. 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

  17. 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

  18. 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

  19. Energy Efficiency in Grocery Distribution in Denmark

    DEFF Research Database (Denmark)

    Jørgensen, Kaj

    1997-01-01

    Evaluation of the development of the energy efficiency of grocery distribution from 1960 to the present in Denmark, covering both the distribution to the shops and the shopping transport (distribution from shops to individual homes)......Evaluation of the development of the energy efficiency of grocery distribution from 1960 to the present in Denmark, covering both the distribution to the shops and the shopping transport (distribution from shops to individual homes)...

  20. 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.

  1. Evaluation of two typical distributed energy systems

    Science.gov (United States)

    Han, Miaomiao; Tan, Xiu

    2018-03-01

    According to the two-natural gas distributed energy system driven by gas engine driven and gas turbine, in this paper, the first and second laws of thermodynamics are used to measure the distributed energy system from the two parties of “quantity” and “quality”. The calculation results show that the internal combustion engine driven distributed energy station has a higher energy efficiency, but the energy efficiency is low; the gas turbine driven distributed energy station energy efficiency is high, but the primary energy utilization rate is relatively low. When configuring the system, we should determine the applicable natural gas distributed energy system technology plan and unit configuration plan according to the actual load factors of the project and the actual factors such as the location, background and environmental requirements of the project. “quality” measure, the utilization of waste heat energy efficiency index is proposed.

  2. 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.

  3. The perspectives of fusion energy: The roadmap towards energy production and fusion energy in a distributed energy system

    DEFF Research Database (Denmark)

    Naulin, Volker; Juul Rasmussen, Jens; Korsholm, Søren Bang

    2014-01-01

    at very high temperature where all matter is in the plasma state as the involved energies are orders of magnitude higher than typical chemical binding energies. It is one of the great science and engineering challenges to construct a viable power plant based on fusion energy. Fusion research is a world...... The presentation will discuss the present status of the fusion energy research and review the EU Roadmap towards a fusion power plant. Further the cost of fusion energy is assessed as well as how it can be integrated in the distributed energy system......Controlled thermonuclear fusion has the potential of providing an environmentally friendly and inexhaustible energy source for mankind. Fusion energy, which powers our sun and the stars, is released when light elements, such as the hydrogen isotopes deuterium and tritium, fuse together. This occurs...

  4. 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

  5. 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…

  6. 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

  7. 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

  8. Energy Management of Smart Distribution Systems

    Science.gov (United States)

    Ansari, Bananeh

    Electric power distribution systems interface the end-users of electricity with the power grid. Traditional distribution systems are operated in a centralized fashion with the distribution system owner or operator being the only decision maker. The management and control architecture of distribution systems needs to gradually transform to accommodate the emerging smart grid technologies, distributed energy resources, and active electricity end-users or prosumers. The content of this document concerns with developing multi-task multi-objective energy management schemes for: 1) commercial/large residential prosumers, and 2) distribution system operator of a smart distribution system. The first part of this document describes a method of distributed energy management of multiple commercial/ large residential prosumers. These prosumers not only consume electricity, but also generate electricity using their roof-top solar photovoltaics systems. When photovoltaics generation is larger than local consumption, excess electricity will be fed into the distribution system, creating a voltage rise along the feeder. Distribution system operator cannot tolerate a significant voltage rise. ES can help the prosumers manage their electricity exchanges with the distribution system such that minimal voltage fluctuation occurs. The proposed distributed energy management scheme sizes and schedules each prosumer's ES to reduce the electricity bill and mitigate voltage rise along the feeder. The second part of this document focuses on emergency energy management and resilience assessment of a distribution system. The developed emergency energy management system uses available resources and redundancy to restore the distribution system's functionality fully or partially. The success of the restoration maneuver depends on how resilient the distribution system is. Engineering resilience terminology is used to evaluate the resilience of distribution system. The proposed emergency energy

  9. 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.

  10. Distributed Energy Resource (DER) Cybersecurity Standards

    Energy Technology Data Exchange (ETDEWEB)

    Saleem, Danish [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Johnson, Jay [Sandia National Laboratories

    2017-11-08

    This presentation covers the work that Sandia National Laboratories and National Renewable Energy Laboratory are doing for distributed energy resource cybersecurity standards, prepared for NREL's Annual Cybersecurity & Resilience Workshop on October 9-10, 2017.

  11. Distributed optimal coordination for distributed energy resources in power systems

    DEFF Research Database (Denmark)

    Wu, Di; Yang, Tao; Stoorvogel, A.

    2017-01-01

    Driven by smart grid technologies, distributed energy resources (DERs) have been rapidly developing in recent years for improving reliability and efficiency of distribution systems. Emerging DERs require effective and efficient coordination in order to reap their potential benefits. In this paper......, we consider an optimal DER coordination problem over multiple time periods subject to constraints at both system and device levels. Fully distributed algorithms are proposed to dynamically and automatically coordinate distributed generators with multiple/single storages. With the proposed algorithms...

  12. 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.

  13. Modelling distributed energy resources in energy service networks

    CERN Document Server

    Acha, Salvador

    2013-01-01

    Focuses on modelling two key infrastructures (natural gas and electrical) in urban energy systems with embedded technologies (cogeneration and electric vehicles) to optimise the operation of natural gas and electrical infrastructures under the presence of distributed energy resources

  14. 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

  15. 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)

  16. 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

  17. Distributed energy store railguns experiment and analysis

    International Nuclear Information System (INIS)

    Holland, L.D.

    1984-01-01

    Electromagnetic acceleration of projectiles holds the potential for achieving higher velocities than yet achieved by any other means. A railgun is the simplest form of electromagnetic macroparticle accelerator and can generate the highest sustained accelerating force. The practical length of conventional railguns is limited by the impedance of the rails because current must be carried along the entire length of the rails. A railgun and power supply system called the distributed energy store railgun was proposed as a solution to this limitation. The distributed energy store railgun used multiple current sources connected to the rails of a railgun at points distributed along the bore. These current sources (energy stores) are turned on in sequence as the projectile moves down the bore so that current is fed to the railgun from behind the armature. In this system the length of the rails that carry the full armature current is less than the total length of the railgun. If a sufficient number of energy stores is used, this removes the limitation on the length of a railgun. An additional feature of distributed energy store type railguns is that they can be designed to maintain a constant pressure on the projectile being accelerated. A distributed energy store railgun was constructed and successfully operated. In addition to this first demonstration of the distributed energy store railgun principle, a theoretical model of the system was also constructed

  18. Methods for Distributed Optimal Energy Management

    DEFF Research Database (Denmark)

    Brehm, Robert

    The presented research deals with the fundamental underlying methods and concepts of how the growing number of distributed generation units based on renewable energy resources and distributed storage devices can be most efficiently integrated into the existing utility grid. In contrast to convent......The presented research deals with the fundamental underlying methods and concepts of how the growing number of distributed generation units based on renewable energy resources and distributed storage devices can be most efficiently integrated into the existing utility grid. In contrast...... to conventional centralised optimal energy flow management systems, here-in, focus is set on how optimal energy management can be achieved in a decentralised distributed architecture such as a multi-agent system. Distributed optimisation methods are introduced, targeting optimisation of energy flow in virtual......-consumption of renewable energy resources in low voltage grids. It can be shown that this method prevents mutual discharging of batteries and prevents peak loads, a supervisory control instance can dictate the level of autarchy from the utility grid. Further it is shown that the problem of optimal energy flow management...

  19. Energy distributions of symbiotic novae

    International Nuclear Information System (INIS)

    Bryan, G.L.; Kwok, S.

    1991-01-01

    The IRAS low-resolution spectra of three recent symbiotic novae are fitted with a dust continuum radiative transfer model. It is found that the dust shells are detached from the photosphere and that the sizes of the inner radii are correlated with times since outburst. An analysis of the IUE spectra of HM Sge at different epochs suggests that the strength of the 2200 A feature is decreasing with times and the grains responsible for the feature are probably formed in the white dwarf ejecta. A complete accounting of the entire energy budget from radio to X-ray shows that most of the energy is emitted by the cool component in the infrared, and a significant fraction of the flux of the hot component is escaping in the far-ultraviolet. The density-bounded nature of the circumstellar gas nebulae could be the result of a bipolar geometry of the nebulae. Unlike classical novae, the optical outburst of symbiotic novae is due to the ionization of the preexisting envelope of the cool component and is not the result of a sudden ejection by the hot component. 55 refs

  20. Multiplicity distributions in high energy collisions

    International Nuclear Information System (INIS)

    Giovannini, A.; Lupia, S.; Ugoccioni, R.

    1992-01-01

    We discuss the important phases in the evolution of our understanding of multiplicity distributions in high energy collisions with particular emphasis to intermittent behavior and shoulder structure problem. (orig.)

  1. Multiplicity distributions in high energy collisions

    Energy Technology Data Exchange (ETDEWEB)

    Giovannini, A.; Lupia, S.; Ugoccioni, R. (Dipt. di Fisica Teorica, Univ. Turin (Italy) INFN, Turin (Italy))

    1992-03-01

    We discuss the important phases in the evolution of our understanding of multiplicity distributions in high energy collisions with particular emphasis to intermittent behavior and shoulder structure problem. (orig.).

  2. 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

  3. 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

  4. Protection of Distribution Systems with Distributed Energy Resources

    DEFF Research Database (Denmark)

    Bak-Jensen, Birgitte; Browne, Matthew; Calone, Roberto

    of 17 months of work of the Joint Working Group B5/C6.26/CIRED “Protection of Distribution Systems with Distributed Energy Resources”. The working group used the CIGRE report TB421 “The impact of Renewable Energy Sources and Distributed Generation on Substation Protection and Automation”, published...... by WG B5.34 as the entry document for the work on this report. In doing so, the group aligned the content and the scope of this report, the network structures considered, possible islanding, standardized communication and adaptive protection, interface protection, connection schemes and protection...... are listed (chapter 3). The first main part of the report starts with a summary of the backgrounds on DER and current practices in protection at the distribution level (chapter 4). This chapter contains an analysis of CIGRE TB421, protection relevant characteristics of DER, a review of current practices...

  5. 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

  6. 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

  7. Capacity of Distribution Feeders for Hosting Distributed Energy Resources

    DEFF Research Database (Denmark)

    Papathanassiou, S.; Hatziargyriou, N.; Anagnostopoulos, P.

    The last two decades have seen an unprecedented development of distributed energy resources (DER) all over the world. Several countries have adopted a variety of support schemes (feed-in tariffs, green certificates, direct subsidies, tax exemptions etc.) so as to promote distributed generation (DG...... standards of the networks. To address this need in a timely and effective manner, simplified methodologies and practical rules of thumbs are often applied to assess the DER hosting capacity of existing distribution networks, avoiding thus detailed and time consuming analytical studies. The scope...

  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. Electricity End Uses, Energy Efficiency, and Distributed Energy Resources Baseline

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Lisa [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Wei, Max [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Morrow, William [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Deason, Jeff [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Schiller, Steven R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Leventis, Greg [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Smith, Sarah [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Leow, Woei Ling [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Levin, Todd [Argonne National Lab. (ANL), Argonne, IL (United States); Plotkin, Steven [Argonne National Lab. (ANL), Argonne, IL (United States); Zhou, Yan [Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)

    2017-01-01

    This report was developed by a team of analysts at Lawrence Berkeley National Laboratory, with Argonne National Laboratory contributing the transportation section, and is a DOE EPSA product and part of a series of “baseline” reports intended to inform the second installment of the Quadrennial Energy Review (QER 1.2). QER 1.2 provides a comprehensive review of the nation’s electricity system and cover the current state and key trends related to the electricity system, including generation, transmission, distribution, grid operations and planning, and end use. The baseline reports provide an overview of elements of the electricity system. This report focuses on end uses, electricity consumption, electric energy efficiency, distributed energy resources (DERs) (such as demand response, distributed generation, and distributed storage), and evaluation, measurement, and verification (EM&V) methods for energy efficiency and DERs.

  12. Distributed Wireless Power Transfer With Energy Feedback

    Science.gov (United States)

    Lee, Seunghyun; Zhang, Rui

    2017-04-01

    Energy beamforming (EB) is a key technique for achieving efficient radio-frequency (RF) transmission enabled wireless energy transfer (WET). By optimally designing the waveforms from multiple energy transmitters (ETs) over the wireless channels, they can be constructively combined at the energy receiver (ER) to achieve an EB gain that scales with the number of ETs. However, the optimal design of EB waveforms requires accurate channel state information (CSI) at the ETs, which is challenging to obtain practically, especially in a distributed system with ETs at separate locations. In this paper, we study practical and efficient channel training methods to achieve optimal EB in a distributed WET system. We propose two protocols with and without centralized coordination, respectively, where distributed ETs either sequentially or in parallel adapt their transmit phases based on a low-complexity energy feedback from the ER. The energy feedback only depends on the received power level at the ER, where each feedback indicates one particular transmit phase that results in the maximum harvested power over a set of previously used phases. Simulation results show that the two proposed training protocols converge very fast in practical WET systems even with a large number of distributed ETs, while the protocol with sequential ET phase adaptation is also analytically shown to converge to the optimal EB design with perfect CSI by increasing the training time. Numerical results are also provided to evaluate the performance of the proposed distributed EB and training designs as compared to other benchmark schemes.

  13. Tailored ion energy distributions on plasma electrodes

    International Nuclear Information System (INIS)

    Economou, Demetre J.

    2013-01-01

    As microelectronic device features continue to shrink approaching atomic dimensions, control of the ion energy distribution on the substrate during plasma etching and deposition becomes increasingly critical. The ion energy should be high enough to drive ion-assisted etching, but not too high to cause substrate damage or loss of selectivity. In many cases, a nearly monoenergetic ion energy distribution (IED) is desired to achieve highly selective etching. In this work, the author briefly reviews: (1) the fundamentals of development of the ion energy distribution in the sheath and (2) methods to control the IED on plasma electrodes. Such methods include the application of “tailored” voltage waveforms on an electrode in continuous wave plasmas, or the application of synchronous bias on a “boundary electrode” during a specified time window in the afterglow of pulsed plasmas

  14. Distributed Energy Planning for Climate Resilience

    Energy Technology Data Exchange (ETDEWEB)

    Stout, Sherry R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Hotchkiss, Elizabeth L [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Day, Megan H [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lee, Nathan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Holm, Alison [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2018-05-01

    At various levels of government across the United States and globally climate resilient solutions are being adopted and implemented. Solutions vary based on predicted hazards, community context, priorities, complexity, and available resources. Lessons are being learned through the implementation process, which can be replicated regardless of level or type of government entity carrying out the resiliency planning. Through a number of analyses and technical support across the world, NREL has learned key lessons related to resilience planning associated with power generation and water distribution. Distributed energy generation is a large factor in building resilience with clean energy technologies and solutions. The technical and policy solutions associated with distributed energy implementation for resilience fall into a few major categories, including spatial diversification, microgrids, water-energy nexus, policy, and redundancy.

  15. Making the most of distributed energy

    International Nuclear Information System (INIS)

    Malkamaeki, M.

    2004-01-01

    Distributed energy production is on the threshold of a new area, and offers a growing number of options for meeting energy needs that cannot be met effectively by larger, base load-type infrastructure. Distributed energy generation can offer a more cost- effective approach, depending on things such as location, load requirements, and fuel availability. It can also make it possible to generate energy at times when grid power is not available or is likely to be overloaded, and in locations not covered by an existing grid net-work. Perhaps most interesting from a technological point of view is the fact that distributed power opens up the opportunity to use fuels that have not been utilised up until now, for a variety of reasons

  16. 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

  17. Hybrid Hydrogen and Mechanical Distributed Energy Storage

    Directory of Open Access Journals (Sweden)

    Stefano Ubertini

    2017-12-01

    Full Text Available Effective energy storage technologies represent one of the key elements to solving the growing challenges of electrical energy supply of the 21st century. Several energy storage systems are available, from ones that are technologically mature to others still at a research stage. Each technology has its inherent limitations that make its use economically or practically feasible only for specific applications. The present paper aims at integrating hydrogen generation into compressed air energy storage systems to avoid natural gas combustion or thermal energy storage. A proper design of such a hybrid storage system could provide high roundtrip efficiencies together with enhanced flexibility thanks to the possibility of providing additional energy outputs (heat, cooling, and hydrogen as a fuel, in a distributed energy storage framework. Such a system could be directly connected to the power grid at the distribution level to reduce power and energy intermittence problems related to renewable energy generation. Similarly, it could be located close to the user (e.g., office buildings, commercial centers, industrial plants, hospitals, etc.. Finally, it could be integrated in decentralized energy generation systems to reduce the peak electricity demand charges and energy costs, to increase power generation efficiency, to enhance the security of electrical energy supply, and to facilitate the market penetration of small renewable energy systems. Different configurations have been investigated (simple hybrid storage system, regenerate system, multistage system demonstrating the compressed air and hydrogen storage systems effectiveness in improving energy source flexibility and efficiency, and possibly in reducing the costs of energy supply. Round-trip efficiency up to 65% can be easily reached. The analysis is conducted through a mixed theoretical-numerical approach, which allows the definition of the most relevant physical parameters affecting the system

  18. Hawai‘i Distributed Energy Resource Technologies for Energy Security

    Energy Technology Data Exchange (ETDEWEB)

    None, None

    2012-09-30

    HNEI has conducted research to address a number of issues important to move Hawai‘i to greater use of intermittent renewable and distributed energy resource (DER) technologies in order to facilitate greater use of Hawai‘i's indigenous renewable energy resources. Efforts have been concentrated on the Islands of Hawai‘i, Maui, and O‘ahu, focusing in three areas of endeavor: 1) Energy Modeling and Scenario Analysis (previously called Energy Road mapping); 2) Research, Development, and Validation of Renewable DER and Microgrid Technologies; and 3) Analysis and Policy. These efforts focused on analysis of the island energy systems and development of specific candidate technologies for future insertion into an integrated energy system, which would lead to a more robust transmission and distribution system in the state of Hawai‘i and eventually elsewhere in the nation.

  19. 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}-...

  20. 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.

  1. 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.

  2. Energy Storage and Distributed Energy Generation Project, Final Project Report

    Energy Technology Data Exchange (ETDEWEB)

    Schwank, Johannes; Mader, Jerry; Chen, Xiaoyin; Mi, Chris; Linic, Suljo; Sastry, Ann Marie; Stefanopoulou, Anna; Thompson, Levi; Varde, Keshav

    2008-03-31

    This report serves as a Final Report under the “Energy Storage and Distribution Energy Generation Project” carried out by the Transportation Energy Center (TEC) at the University of Michigan (UM). An interdisciplinary research team has been working on fundamental and applied research on: -distributed power generation and microgrids, -power electronics, and -advanced energy storage. The long-term objective of the project was to provide a framework for identifying fundamental research solutions to technology challenges of transmission and distribution, with special emphasis on distributed power generation, energy storage, control methodologies, and power electronics for microgrids, and to develop enabling technologies for novel energy storage and harvesting concepts that can be simulated, tested, and scaled up to provide relief for both underserved and overstressed portions of the Nation’s grid. TEC’s research is closely associated with Sections 5.0 and 6.0 of the DOE "Five-year Program Plan for FY2008 to FY2012 for Electric Transmission and Distribution Programs, August 2006.”

  3. Aftershock Energy Distribution by Statistical Mechanics Approach

    Science.gov (United States)

    Daminelli, R.; Marcellini, A.

    2015-12-01

    The aim of our work is to research the most probable distribution of the energy of aftershocks. We started by applying one of the fundamental principles of statistical mechanics that, in case of aftershock sequences, it could be expressed as: the greater the number of different ways in which the energy of aftershocks can be arranged among the energy cells in phase space the more probable the distribution. We assume that each cell in phase space has the same possibility to be occupied, and that more than one cell in the phase space can have the same energy. Seeing that seismic energy is proportional to products of different parameters, a number of different combinations of parameters can produce different energies (e.g., different combination of stress drop and fault area can release the same seismic energy). Let us assume that there are gi cells in the aftershock phase space characterised by the same energy released ɛi. Therefore we can assume that the Maxwell-Boltzmann statistics can be applied to aftershock sequences with the proviso that the judgment on the validity of this hypothesis is the agreement with the data. The aftershock energy distribution can therefore be written as follow: n(ɛ)=Ag(ɛ)exp(-βɛ)where n(ɛ) is the number of aftershocks with energy, ɛ, A and β are constants. Considering the above hypothesis, we can assume g(ɛ) is proportional to ɛ. We selected and analysed different aftershock sequences (data extracted from Earthquake Catalogs of SCEC, of INGV-CNT and other institutions) with a minimum magnitude retained ML=2 (in some cases ML=2.6) and a time window of 35 days. The results of our model are in agreement with the data, except in the very low energy band, where our model resulted in a moderate overestimation.

  4. Small Distributed Renewable Energy Generation for Low Voltage Distribution Networks

    Directory of Open Access Journals (Sweden)

    Chindris M.

    2016-08-01

    Full Text Available Driven by the existing energy policies, the use of renewable energy has increased considerably all over the world in order to respond to the increasing energy consumption and to reduce the environmental impact of the electricity generation. Although most policy makers and companies are focusing on large applications, the use of cheap small generation units, based on local renewable resources, has become increasingly attractive for the general public, small farms and remote communities. The paper presents several results of a research project aiming to identify the power quality issues and the impact of RES based distributed generation (DG or other non-linear loads on low voltage (LV distribution networks in Romania; the final goal is to develop a Universal Power Quality Conditioner (UPQC able to diminish the existing disturbances. Basically, the work analyses the existing DG technologies and identifies possible solutions for their integration in Romania; taking into account the existent state of the art, the attention was paid on small systems, using wind and solar energy, and on possibility to integrate them into suburban and rural LV distribution networks. The presence of DG units at distribution voltage level means the transition from traditional passive to active distribution networks. In general, the relatively low penetration levels of DG does not produce problems; however, the nowadays massive increase of local power generation have led to new integration challenges in order to ensure the reliability and quality of the power supply. Power quality issues are identified and their assessment is the key element in the design of measures aiming to diminish all existing disturbances.

  5. Distributed energy store railguns experiment and analysis

    Science.gov (United States)

    Holland, L. D.

    1984-02-01

    Electromagnetic acceleration of projectiles holds the potential for achieving higher velocities than yet achieved by any other means. A railgun is the simplest form of electromagnetic macroparticle accelerator and can generate the highest sustained accelerating force. The practical length of conventional railguns is limited by the impedance of the rails because current must be carried along the entire length of the rails. A railgun and power supply system called the distributed energy store railgun was proposed as a solution to this limitation. A distributed energy storage railgun was constructed and successfully operated. In addition to this demonstration of the distributed energy store railgun principle, a theoretical model of the system was also constructed. A simple simulation of the railgun system based on this model, but ignoring frictional drag, was compared with the experimental results. During the process of comparing results from the simulation and the experiment, the effect of significant frictional drag of the projectile on the sidewalls of the bore was observed.

  6. Smart Distribution Boxes, Complete Energy Management

    Energy Technology Data Exchange (ETDEWEB)

    Platise, Uros

    2010-09-15

    Present households demand side management implementations are turning conventional appliances into smart ones to support auto demand (AutoDR) response function. Present concept features a direct link between the power meters and appliances. In this paper new concept and example of implementation of a so-called Smart Distribution Box (SmartDB) is represented for complete energy and power management. SmartDBs, as an intermediate layer, are extending smart grid power meter functionality to support AutoDR with fast and guaranteed response times, distributed power sources, and besides provide full control over energy management and extra safety functions to the consumers.

  7. Electron energy-distribution functions in gases

    International Nuclear Information System (INIS)

    Pitchford, L.C.

    1981-01-01

    Numerical calculation of the electron energy distribution functions in the regime of drift tube experiments is discussed. The discussion is limited to constant applied fields and values of E/N (ratio of electric field strength to neutral density) low enough that electron growth due to ionization can be neglected

  8. 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)

  9. 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.

  10. Distribution of PASTA domains in penicillin-binding proteins and serine/threonine kinases of Actinobacteria.

    Science.gov (United States)

    Ogawara, Hiroshi

    2016-09-01

    PASTA domains (penicillin-binding protein and serine/threonine kinase-associated domains) have been identified in penicillin-binding proteins and serine/threonine kinases of Gram-positive Firmicutes and Actinobacteria. They are believed to bind β-lactam antibiotics, and be involved in peptidoglycan metabolism, although their biological function is not definitively clarified. Actinobacteria, especially Streptomyces species, are distinct in that they undergo complex cellular differentiation and produce various antibiotics including β-lactams. This review focuses on the distribution of PASTA domains in penicillin-binding proteins and serine/threonine kinases in Actinobacteria. In Actinobacteria, PASTA domains are detectable exclusively in class A but not in class B penicillin-binding proteins, in sharp contrast to the cases in other bacteria. In penicillin-binding proteins, PASTA domains distribute independently from taxonomy with some distribution bias. Particularly interesting thing is that no Streptomyces species have penicillin-binding protein with PASTA domains. Protein kinases in Actinobacteria possess 0 to 5 PASTA domains in their molecules. Protein kinases in Streptomyces can be classified into three groups: no PASTA domain, 1 PASTA domain and 4 PASTA domain-containing groups. The 4 PASTA domain-containing groups can be further divided into two subgroups. The serine/threonine kinases in different groups may perform different functions. The pocket region in one of these subgroup is more dense and extended, thus it may be involved in binding of ligands like β-lactams more efficiently.

  11. Study of dissociative collisions of hydrogen-line ions by mean of angular and energy distributions

    International Nuclear Information System (INIS)

    Martinez, H.; Urquijo, J. de; Cisneros, C.; Alvarez, J.

    1988-01-01

    Angular and energy distribution of fragments produced in a collision, employed in conjunction with the 'step-model' that means excitation and binary dissociation, are used to determine the binding energy of H 3 (D 3 ) and HD + 2 and also to identify the principal channels in the dissociation processes. (A.C.A.S.) [pt

  12. 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

  13. 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.

  14. Quantitative autoradiographic distribution of L-[3H]glutamate-binding sites in rat central nervous system

    International Nuclear Information System (INIS)

    Greenamyre, J.T.; Young, A.B.; Penney, J.B.

    1984-01-01

    Quantitative autoradiography was used to determine the distribution of L-[3H]glutamate-binding sites in the rat central nervous system. Autoradiography was carried out in the presence of Cl- and Ca2+ ions. Scatchard plots and Hill coefficients of glutamate binding suggested that glutamate was interacting with a single population of sites having a K-D of about 300 nM and a capacity of 14.5 pmol/mg of protein. In displacement studies, ibotenate also appeared to bind to a single class of non-interacting sites with a KI of 28 microM. However, quisqualate displacement of [3H]glutamate binding revealed two well-resolved sites with KIS of 12 nM and 114 microM in striatum. These sites were unevenly distributed, representing different proportions of specific glutamate binding in different brain regions. The distribution of glutamate-binding sites correlated very well with the projection areas of putative glutamatergic pathways. This technique provides an extremely sensitive assay which can be used to gather detailed pharmacological and anatomical information about L-[3H]glutamate binding in the central nervous system

  15. Energy Policy Case Study - California: Renewables and Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Homer, Juliet S. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bender, Sadie R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Weimar, Mark R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-09-19

    The purpose of this document is to present a case study of energy policies in California related to power system transformation and renewable and distributed energy resources (DERs). Distributed energy resources represent a broad range of technologies that can significantly impact how much, and when, electricity is demanded from the grid. Key policies and proceedings related to power system transformation and DERs are grouped into the following categories: 1.Policies that support achieving environmental and climate goals 2.Policies that promote deployment of DERs 3.Policies that support reliability and integration of DERs 4.Policies that promote market animation and support customer choice. Major challenges going forward are forecasting and modeling DERs, regulatory and utility business model issues, reliability, valuation and pricing, and data management and sharing.

  16. 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)

  17. On the Multiplicity Distributions at LHC Energies

    International Nuclear Information System (INIS)

    Fialkowski, K.; Wit, R.

    2011-01-01

    The ALICE and CMS data on the multiplicity distributions are compared with the lower energy data and with the results from the 8.142 version of the PYTHIA MC event generator with two tunings. The ALICE data for moments are used to calculate the factorial cumulants. It is suggested that the data on moments or cumulants are well suited to specify the optimal tuning of the model parameters. (authors)

  18. Uncertainty analysis for secondary energy distributions

    International Nuclear Information System (INIS)

    Gerstl, S.A.W.

    1978-01-01

    In many transport calculations the integral design parameter of interest (response) is determined mainly by secondary particles such as gamma rays from (n,γ) reactions or secondary neutrons from inelastic scattering events or (n,2n) reactions. Standard sensitivity analysis usually allows to calculate the sensitivities to the production cross sections of such secondaries, but an extended formalism is needed to also obtain the sensitivities to the energy distribution of the generated secondary particles. For a 30-group standard cross-section set 84% of all non-zero table positions pertain to the description of secondary energy distributions (SED's) and only 16% to the actual reaction cross sections. Therefore, any sensitivity/uncertainty analysis which does not consider the effects of SED's is incomplete and neglects most of the input data. This paper describes the methods of how sensitivity profiles for SED's are obtained and used to estimate the uncertainty of an integral response due to uncertainties in these SED's. The detailed theory is documented elsewhere and implemented in the LASL sensitivity code SENSIT. SED sensitivity profiles have proven particularly valuable in cross-section uncertainty analyses for fusion reactors. Even when the production cross sections for secondary neutrons were assumed to be without error, the uncertainties in the energy distribution of these secondaries produced appreciable uncertainties in the calculated tritium breeding rate. However, complete error files for SED's are presently nonexistent. Therefore, methods will be described that allow rough error estimates due to estimated SED uncertainties based on integral SED sensitivities

  19. Energy distribution in dissociations of polyatomic molecules

    International Nuclear Information System (INIS)

    Koernig, S.A.

    1989-01-01

    In this thesis studies are reported of fragmentation processes in polyatomic molecules. In order to find out which dessocaciation reactions take place, how they are brought about by the internal energy of the reactant, and to investigate the structure of the dissociating 'transition state', the fragment mass and the corresponding kinetic energy release (KER) are determined by differential translational spectroscopy using a position and time sensitive two-particle coincidence detector. The results are interpreted using the statistical theory of unimolecular dissociation. It turns out that the standard assumptions of the theory, especially in calculating KER-distributions, are not realistic in all molecules considered. Dissociation is induced by the neutralization with alkali metal vapour. In ch. 2 the experimental method and the analysis of the data (dissociation pathways, branching ratios and ε-d-distributions) are introduced and exemplified by measurements of cyclohexane, which represents the upper limit in precursor and fragment mass accessible in the apparatus. In ch. 3 a study is reported of the molecules methylchloride (CH 3 Cl) and the acetylradical (CH 3 CO). In spite of their similar geometric structures, completely different dissociation mechanisms have been found. Methylchloride dissociates via a repulsive state; acetyl radicals show energy scrambling. The energy distribution from dissociating acetyl exemplifies dynamical effects in the dissociation. In ch. 4 an investigation of a number of prototype hydrocarbons is presented. The dissociation pathways of several small linear alkanes indicate that neutralization takes place to unknown repulsive potentials, of which the position and steepness are determined from the kinetic energy release. (author). 118 refs.; 40 figs.; 5 tabs

  20. Community energy storage and distribution SCADA improvements

    International Nuclear Information System (INIS)

    Riggins, M.

    2010-01-01

    The mission of American Electric Power (AEP) is to sustain the real time balance of energy supply and demand. Approximately 2.5 percent of energy generated in the United States (USA) is stored as pumped hydro, compressed air, or in batteries and other devices. This power point presentation discussed the use of SCADA for improving community energy storage (CES) and distribution systems. CES is a distributed fleet of small energy units connected to the transformers in order to serve houses or small commercial loads. CES is operated as a fleet offering multi-megawatt (MW) multi-hour storage. The benefits of CES include backup power, flicker mitigation, and renewable integration. Benefits to the electricity grid include power factor correct, ancillary services, and load leveling at the substation level. SCADA is being used to determine when emergency load reductions are required or when emergency inspections on fans, oil pumps or other devices are needed. An outline of AEP's monitoring system installation plan was also included. tabs., figs.

  1. Experimental energy-dependent nuclear spin distributions

    International Nuclear Information System (INIS)

    Egidy, T. von; Bucurescu, D.

    2009-01-01

    A new method is proposed to determine the energy-dependent spin distribution in experimental nuclear-level schemes. This method compares various experimental and calculated moments in the energy-spin plane to obtain the spin-cutoff parameter σ as a function of mass A and excitation energy using a total of 7202 levels with spin assignment in 227 nuclei between F and Cf. A simple formula, σ 2 =0.391 A 0.675 (E-0.5Pa ' ) 0.312 , is proposed up to about 10 MeV that is in very good agreement with experimental σ values and is applied to improve the systematics of level-density parameters.

  2. Distribution of cyclophilin B-binding sites in the subsets of human peripheral blood lymphocytes.

    Science.gov (United States)

    Denys, A; Allain, F; Foxwell, B; Spik, G

    1997-08-01

    Cyclophilin B (CyPB) is a cyclosporin A (CsA)-binding protein, mainly associated with the secretory pathway and released in biological fluids. We have recently demonstrated that both free CyPB and CyPB-CsA complex specifically bind to peripheral blood T lymphocytes and are internalized. These results suggest that CyPB might promote the targeting of the drug into sensitive cells. Peripheral blood lymphocytes are subdivided in several populations according to their biological functions and sensitivity to CsA. We have investigated the binding of CyPB to these different subsets using a CyPB derivatized by fluorescein through its single cysteine which retains its binding properties. We have confirmed that only T cells were involved in the interaction with CyPB. The ligand binding was found to be heterogeneously distributed on the different T-cell subsets and surface-bound CyPB was mainly associated with the CD4-positive cells. No significant difference was noted between the CD45RA and CD45RO subsets, demonstrating that CyPB-binding sites were equally distributed between native and memory T cells. CD3 stimulation of T lymphocytes led to a decrease in the CyPB-binding capacity, that may be explained by a down-regulation of the CyPB-receptor expression upon T-cell activation. Finally, we demonstrated that CyPB-receptor-positive cells, isolated on CyPB sulphydryl-coupled affinity matrices, are more sensitive to CyPB-complexed CsA than mixed peripheral blood lymphocytes, suggesting that CyPB potentiates CsA activity through the binding of the complex. Taken together, our results demonstrate that CyPB-binding sites are mainly associated with resting cells of the helper T lymphocyte, and that CyPB might modulate the distribution of CsA through the drug targeting to sensitive cells.

  3. Advanced Distribution Network Modelling with Distributed Energy Resources

    Science.gov (United States)

    O'Connell, Alison

    The addition of new distributed energy resources, such as electric vehicles, photovoltaics, and storage, to low voltage distribution networks means that these networks will undergo major changes in the future. Traditionally, distribution systems would have been a passive part of the wider power system, delivering electricity to the customer and not needing much control or management. However, the introduction of these new technologies may cause unforeseen issues for distribution networks, due to the fact that they were not considered when the networks were originally designed. This thesis examines different types of technologies that may begin to emerge on distribution systems, as well as the resulting challenges that they may impose. Three-phase models of distribution networks are developed and subsequently utilised as test cases. Various management strategies are devised for the purposes of controlling distributed resources from a distribution network perspective. The aim of the management strategies is to mitigate those issues that distributed resources may cause, while also keeping customers' preferences in mind. A rolling optimisation formulation is proposed as an operational tool which can manage distributed resources, while also accounting for the uncertainties that these resources may present. Network sensitivities for a particular feeder are extracted from a three-phase load flow methodology and incorporated into an optimisation. Electric vehicles are the focus of the work, although the method could be applied to other types of resources. The aim is to minimise the cost of electric vehicle charging over a 24-hour time horizon by controlling the charge rates and timings of the vehicles. The results demonstrate the advantage that controlled EV charging can have over an uncontrolled case, as well as the benefits provided by the rolling formulation and updated inputs in terms of cost and energy delivered to customers. Building upon the rolling optimisation, a

  4. 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

  5. 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.

  6. Autonomy-oriented mechanisms for efficient energy distribution

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jiming; Shi, Benyun

    2010-09-15

    Due to the uneven geographical availability of energy resources, it is essential for the energy suppliers and consumers in different countries/regions to most efficiently, economically, as well as reliably distribute energy resources. In this paper, starting from a specific energy distribution problem, we present a decentralized behavior-based paradigm that draws on the methodology of autonomy-oriented computing. The goal is twofold: (i) to characterize the underlying mechanism of the energy distribution systems, (ii) to provide scalable solutions for efficient energy distribution. We conjecture that efficient energy trading markets can emerge from appropriate behavior-based mechanisms, which can autonomously improve energy distribution efficiency.

  7. Energy management in a microgrid with distributed energy resources

    International Nuclear Information System (INIS)

    Zhang, Linfeng; Gari, Nicolae; Hmurcik, Lawrence V.

    2014-01-01

    Highlights: • A performance metric is proposed with the consideration of price, environment effect, and service quality. • Models of a microgrid and a microgrid network are designed with distribute energy resources and storage. • Different cases in MG operation are discussed. - Abstract: A smart grid power system with renewable energy resources and distributed energy storage shows significant improvement in the power system’s emission reduction, reliability, efficiency, and security. A microgrid is a smart grid in a small scale which can be stand-alone or grid-tied. Multi microgrids form a network with energy management and operational planning through two-way power flow and communication. To comprehensively evaluate the performance of a microgrid, a performance metric is proposed with consideration of the electricity price, emission, and service quality, each of them is given a weighting factor. Thus, the performance metric is flexible according to the consumers’ preference. With the weighting factors set in this paper, this performance metric is further applied on microgrids operated as stand-alone, grid-tied, and networked. Each microgrid consists of a solar panel, a hydrogen fuel cell stack, an electrolyzer, a hydrogen storage tank, and a load. For a stand-alone system, the load prediction lowers down the daily electricity consumption about 5.7%, the quantity of H 2 stored fluctuates in a wide range, and overall performance indexes increase with the solar panel size. In a grid-tied MG, the load prediction has a significant effect on the daily consumed electricity which drops 25% in 4 days, some day-time loads are shifted to the night time, and the capacity of hydrogen tank is lower than that in a stand-alone MG. In a network with multiple MGs, the control of the power distribution strongly affects the MG’s performance. However, the overall performance index instead of any specific index increases with the MG’s power generated from renewable energy

  8. 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.

  9. 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.

  10. Proceedings. Future Energy - Resources, Distribution and Use

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-07-01

    the environment, energy and the use of resources will be an important foundation for bringing about changes in the future. The environmental effects caused by the Energy System are local as well as global. Regarding the global challenges, it is important to find solutions and incentives that are financially, politically and administratively sound, that will work across borders and give a fair distribution of burdens between rich and poor countries, at the same time giving poor countries good opportunities for development. The Proceedings from the seminar should be a useful contribution to the debate on the Energy System for both specialists and the general public. It will also be a useful background document for setting priorities for energy policies and energy research in the future. Furthermore, it should provide a useful summary of the current scientific debate for both the laymen and specialized experts in the field of energy research. This will also provide guidance for the task of setting national research priorities in the future. The seminar describes status and future prospects within different resource-, technology- and application areas globally as well as from a Norwegian perspective. International trends in the energy markets are described, and an ambitious Swiss plan to halve the consumption of fossil fuels in the future will be presented.

  11. Proceedings. Future Energy - Resources, Distribution and Use

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-07-01

    will be an important foundation for bringing about changes in the future. The environmental effects caused by the Energy System are local as well as global. Regarding the global challenges, it is important to find solutions and incentives that are financially, politically and administratively sound, that will work across borders and give a fair distribution of burdens between rich and poor countries, at the same time giving poor countries good opportunities for development. The Proceedings from the seminar should be a useful contribution to the debate on the Energy System for both specialists and the general public. It will also be a useful background document for setting priorities for energy policies and energy research in the future. Furthermore, it should provide a useful summary of the current scientific debate for both the laymen and specialized experts in the field of energy research. This will also provide guidance for the task of setting national research priorities in the future. The seminar describes status and future prospects within different resource-, technology- and application areas globally as well as from a Norwegian perspective. International trends in the energy markets are described, and an ambitious Swiss plan to halve the consumption of fossil fuels in the future will be presented.

  12. Trading strategies for distribution company with stochastic distributed energy resources

    International Nuclear Information System (INIS)

    Zhang, Chunyu; Wang, Qi; Wang, Jianhui; Korpås, Magnus; Pinson, Pierre; Østergaard, Jacob; Khodayar, Mohammad E.

    2016-01-01

    Highlights: • A market framework is presented for a proactive DISCO (PDISCO). • Two-stage wholesale markets and stochastic distributed energy resources are involved. • A one-leader multi-follower bilevel model is proposed. • Continuous strategic offers and bids are achieved. - Abstract: This paper proposes a methodology to address the trading strategies of a proactive distribution company (PDISCO) engaged in the transmission-level (TL) markets. A one-leader multi-follower bilevel model is presented to formulate the gaming framework between the PDISCO and markets. The lower-level (LL) problems include the TL day-ahead market and scenario-based real-time markets, respectively with the objectives of maximizing social welfare and minimizing operation cost. The upper-level (UL) problem is to maximize the PDISCO’s profit across these markets. The PDISCO’s strategic offers/bids interactively influence the outcomes of each market. Since the LL problems are linear and convex, while the UL problem is non-linear and non-convex, an equivalent primal–dual approach is used to reformulate this bilevel model to a solvable mathematical program with equilibrium constraints (MPEC). The effectiveness of the proposed model is verified by case studies.

  13. 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

  14. Pharmacokinetics of warfarin in rats: role of serum protein binding and tissue distribution

    International Nuclear Information System (INIS)

    Cheung, W.K.

    1985-01-01

    The purpose of this study was to explore the role of serum protein binding and tissue distribution in the non-linear pharmacokinetics of warfarin in rats. The first phase of the research was an attempt to elucidate the causes of intersubject differences in serum protein binding of warfarin in rats. It was found that the distribution of S-warfarin between blood and liver, kidneys, muscle, or fatty tissue was non-linear. Based on the tissue distribution data obtained, a physiologically-based pharmacokinetic model was developed to describe the time course of S-warfarin concentrations in the serum and tissues of rats. The proposed model was able to display the dose-dependent pharmacokinetics of warfarin in rats. Namely a lower clearance and a smaller apparent volume of distribution with increasing dose, which appear to be due to the presence of capacity-limited, high-affinity binding sites for warfarin in various tissues. To determine if the binding of warfarin to the high-affinity binding sites in the liver of rats is reversible, concentrations of S-warfarin in the liver and serum of rats were monitored for a very long time after an intravenous injection of a 1 mg/kg dose. In another study in rats, non-radioactive warfarin was found to be able to displace tissue-bound C 14 -warfarin which was administered about 200 hours before the i.v. injection of the non-radioactive warfarin, showing that the binding of warfarin to the high-affinity binding sites in the body is persistent and reversible

  15. 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 .

  16. 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.

  17. Smart Operations in Distributed Energy Resources System

    Science.gov (United States)

    Wei, Li; Jie, Shu; Zhang-XianYong; Qing, Zhou

    Smart grid capabilities are being proposed to help solve the challenges concerning system operations due to that the trade-offs between energy and environmental needs will be constantly negotiated while a reliable supply of electricity needs even greater assurance in case of that threats of disruption have risen. This paper mainly explores models for distributed energy resources system (DG, storage, and load),and also reviews the evolving nature of electricity markets to deal with this complexity and a change of emphasis on signals from these markets to affect power system control. Smart grid capabilities will also impact reliable operations, while cyber security issues must be solved as a culture change that influences all system design, implementation, and maintenance. Lastly, the paper explores significant questions for further research and the need for a simulation environment that supports such investigation and informs deployments to mitigate operational issues as they arise.

  18. Distribution of [{sup 3}H]diadenosine tetraphosphate binding sites in rat brain

    Energy Technology Data Exchange (ETDEWEB)

    Miras-Portugal, M.T. [Departamento de Bioquimica, Facultad de Veterinaria, Universidad Complutense, 28040 Madrid (Spain); Palacios, J.M. [Laboratorios Almirall, Research Center, Cardener 68, 08024 Barcelona (Spain); Torres, M. [Departamento de Bioquimica, Facultad de Veterinaria, Universidad Complutense, 28040 Madrid (Spain); Cortes, R. [Departamento de Neuroquimica, Centro de Investigacion y Desarrollo, CSIC Jordi Girona 18-26, 08034 Barcelona (Spain); Rodriguez-Pascual, F. [Departamento de Bioquimica, Facultad de Veterinaria, Universidad Complutense, 28040 Madrid (Spain)

    1997-01-06

    The distribution of the diadenosine tetraphosphate high-affinity binding sites has been studied in rat brain by an autoradiographic method using [{sup 3}H]diadenosine tetraphosphate as the ligand. The binding characteristics are comparable to those described in studies performed on rat brain synaptosomes. White matter is devoid of specific binding. The range of binding site densities in gray matter varies from 3 to 15 fmol/mg of tissue, exhibiting a widespread but heterogeneous distribution. The highest densities correspond to the seventh cranial nerve, medial superior olive, pontine nuclei, glomerular and external plexiform layers of the olfactory bulb, and the granule cell layer of the cerebellar cortex. Intermediate density levels of binding correspond to different cortical areas, several nuclei of the amygdala, and the oriens and pyramidal layers of the hippocampal formation.The localization of diadenosine tetraphosphate binding sites in the brain may provide information on the places where diadenosine polyphosphate compounds can be expected to function in the central nervous system. (Copyright (c) 1997 Elsevier Science B.V., Amsterdam. All rights reserved.)

  19. Distribution of [3H]diadenosine tetraphosphate binding sites in rat brain

    International Nuclear Information System (INIS)

    Miras-Portugal, M.T.; Palacios, J.M.; Torres, M.; Cortes, R.; Rodriguez-Pascual, F.

    1997-01-01

    The distribution of the diadenosine tetraphosphate high-affinity binding sites has been studied in rat brain by an autoradiographic method using [ 3 H]diadenosine tetraphosphate as the ligand. The binding characteristics are comparable to those described in studies performed on rat brain synaptosomes. White matter is devoid of specific binding. The range of binding site densities in gray matter varies from 3 to 15 fmol/mg of tissue, exhibiting a widespread but heterogeneous distribution. The highest densities correspond to the seventh cranial nerve, medial superior olive, pontine nuclei, glomerular and external plexiform layers of the olfactory bulb, and the granule cell layer of the cerebellar cortex. Intermediate density levels of binding correspond to different cortical areas, several nuclei of the amygdala, and the oriens and pyramidal layers of the hippocampal formation.The localization of diadenosine tetraphosphate binding sites in the brain may provide information on the places where diadenosine polyphosphate compounds can be expected to function in the central nervous system. (Copyright (c) 1997 Elsevier Science B.V., Amsterdam. All rights reserved.)

  20. 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.

  1. Coordinated Collaboration between Heterogeneous Distributed Energy Resources

    Directory of Open Access Journals (Sweden)

    Shahin Abdollahy

    2014-01-01

    Full Text Available A power distribution feeder, where a heterogeneous set of distributed energy resources is deployed, is examined by simulation. The energy resources include PV, battery storage, natural gas GenSet, fuel cells, and active thermal storage for commercial buildings. The resource scenario considered is one that may exist in a not too distant future. Two cases of interaction between different resources are examined. One interaction involves a GenSet used to partially offset the duty cycle of a smoothing battery connected to a large PV system. The other example involves the coordination of twenty thermal storage devices, each associated with a commercial building. Storage devices are intended to provide maximum benefit to the building, but it is shown that this can have a deleterious effect on the overall system, unless the action of the individual storage devices is coordinated. A network based approach is also introduced to calculate some type of effectiveness metric to all available resources which take part in coordinated operation. The main finding is that it is possible to achieve synergy between DERs on a system; however this required a unified strategy to coordinate the action of all devices in a decentralized way.

  2. Advanced Energy Storage Management in Distribution Network

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Guodong [ORNL; Ceylan, Oguzhan [ORNL; Xiao, Bailu [ORNL; Starke, Michael R [ORNL; Ollis, T Ben [ORNL; King, Daniel J [ORNL; Irminger, Philip [ORNL; Tomsovic, Kevin [University of Tennessee, Knoxville (UTK)

    2016-01-01

    With increasing penetration of distributed generation (DG) in the distribution networks (DN), the secure and optimal operation of DN has become an important concern. In this paper, an iterative mixed integer quadratic constrained quadratic programming model to optimize the operation of a three phase unbalanced distribution system with high penetration of Photovoltaic (PV) panels, DG and energy storage (ES) is developed. The proposed model minimizes not only the operating cost, including fuel cost and purchasing cost, but also voltage deviations and power loss. The optimization model is based on the linearized sensitivity coefficients between state variables (e.g., node voltages) and control variables (e.g., real and reactive power injections of DG and ES). To avoid slow convergence when close to the optimum, a golden search method is introduced to control the step size and accelerate the convergence. The proposed algorithm is demonstrated on modified IEEE 13 nodes test feeders with multiple PV panels, DG and ES. Numerical simulation results validate the proposed algorithm. Various scenarios of system configuration are studied and some critical findings are concluded.

  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. Energy Efficiency of Distributed Environmental Control Systems

    Energy Technology Data Exchange (ETDEWEB)

    Khalifa, H. Ezzat; Isik, Can; Dannenhoffer, John F. III

    2011-02-23

    In this report, we present an analytical evaluation of the potential of occupant-regulated distributed environmental control systems (DECS) to enhance individual occupant thermal comfort in an office building with no increase, and possibly even a decrease in annual energy consumption. To this end we developed and applied several analytical models that allowed us to optimize comfort and energy consumption in partitioned office buildings equipped with either conventional central HVAC systems or occupant-regulated DECS. Our approach involved the following interrelated components: 1. Development of a simplified lumped-parameter thermal circuit model to compute the annual energy consumption. This was necessitated by the need to perform tens of thousands of optimization calculations involving different US climatic regions, and different occupant thermal preferences of a population of ~50 office occupants. Yearly transient simulations using TRNSYS, a time-dependent building energy modeling program, were run to determine the robustness of the simplified approach against time-dependent simulations. The simplified model predicts yearly energy consumption within approximately 0.6% of an equivalent transient simulation. Simulations of building energy usage were run for a wide variety of climatic regions and control scenarios, including traditional “one-size-fits-all” (OSFA) control; providing a uniform temperature to the entire building, and occupant-selected “have-it-your-way” (HIYW) control with a thermostat at each workstation. The thermal model shows that, un-optimized, DECS would lead to an increase in building energy consumption between 3-16% compared to the conventional approach depending on the climate regional and personal preferences of building occupants. Variations in building shape had little impact in the relative energy usage. 2. Development of a gradient-based optimization method to minimize energy consumption of DECS while keeping each occupant

  5. 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.

  6. 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].

  7. Leveraging Renewable Energies in Distributed Private Clouds

    Directory of Open Access Journals (Sweden)

    Pape Christian

    2016-01-01

    Full Text Available The vast and unstoppable rise of virtualization technologies and the related hardware abstraction in the last years established the foundation for new cloud-based infrastructures and new scalable and elastic services. This new paradigm has already found its way in modern data centers and their infrastructures. A positive side effect of these technologies is the transparency of the execution of workloads in a location-independent and hardware-independent manner. For instance, due to higher utilization of underlying hardware thanks to the consolidation of virtual resources or by moving virtual resources to sites with lower energy prices or more available renewable energy resources, data centers can counteract their economic and ecological downsides resulting from their steadily increasing energy demand. This paper introduces a vector-based algorithm for the placement of virtual machines in distributed private cloud environments. After outlining the basic operation of our approach, we provide a formal definition as well as an outlook for further research.

  8. Binding, distribution, and plant uptake of mercury in a soil from Oak Ridge, Tennessee, USA.

    Science.gov (United States)

    Han, Fengxiang X; Su, Yi; Monts, David L; Waggoner, Charles A; Plodinec, M John

    2006-09-15

    A large amount of mercury has been discharged on the U.S. Department of Energy's Oak Ridge Site (Tennessee) as a part of the U.S. nuclear weapon program during the 1950s through the early 1960s. Increases in mercury concentration in fish and in lower East Fork Poplar Creek of Oak Ridge have been recently reported. This is an experimental study mimicking the initial stage of transformation and redistribution of mercury in soils, which are comparable to those of the Oak Ridge site. The objectives of this study were to investigate potential transformation, distribution, and plant uptake of mercury compounds in soils. Results show that the H(2)O(2)-oxidizable mercury fraction (organically bound mercury) was the major solid-phase fraction in soils freshly contaminated with soluble mercury compounds, while cinnabar fraction was the major solid phase fraction in soils contaminated with HgS. Langmuir relationships were found between mercury concentrations in plant shoots and in soil solid-phase components. Mercury in HgS-contaminated soils was to some extent phytoavailable to plants. Mercury transformation occurred from more labile fractions into more stable fractions, resulting in strong binding of mercury and decreasing its phytoavailability in soils. In addition, high mercury losses from soils contaminated with soluble mercury compounds were observed during a growing season through volatilization, accounting for 20-62% of the total initial mercury in soils.

  9. 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.

  10. System Integration of Distributed Energy Resources

    DEFF Research Database (Denmark)

    Nyeng, Preben

    units, including the ICT solutions that can facilitate the integration. Specifically, the international standard "IEC 61850-7-420 Communications systems for Distributed Energy Resources" is considered as a possible brick in the solution. This standard has undergone continuous development....... It is therefore investigated in this project how ancillary services can be provided by alternatives to central power stations, and to what extent these can be integrated in the system by means of market-based methods. Particular emphasis is put on automatic solutions, which is particularly relevant for small......, and this project has actively contributed to its further development and improvements. Different types of integration methods are investigated in the project. Some are based on local measurement and control, e.g. by measuring the grid frequency, whereas others are based on direct remote control or market...

  11. Smart Control of Energy Distribution Grids over Heterogeneous Communication Networks

    DEFF Research Database (Denmark)

    Olsen, Rasmus Løvenstein; Iov, Florin; Hägerling, Christian

    2014-01-01

    The expected growth in distributed generation will significantly affect the operation and control of todays distribution grids. Being confronted with short time power variations of distributed generations, the assurance of a reliable service (grid stability, avoidance of energy losses) and the qu......The expected growth in distributed generation will significantly affect the operation and control of todays distribution grids. Being confronted with short time power variations of distributed generations, the assurance of a reliable service (grid stability, avoidance of energy losses...

  12. Coulomb displacement energies and neutron density distributions

    International Nuclear Information System (INIS)

    Shlomo, S.

    1979-01-01

    We present a short review of the present status of the theory of Coulomb displacement energies, ΔEsub(c), discussing the Okamoto-Nolem-Schiffer anomaly and its solution. We emphasize, in particular, that contrary to previous hopes, ΔEsub(c) does not determine rsub(ex), the root-mean square (rms) radius of the excess (valence) neutron density distribution. Instead, ΔEsub(c) is very sensitive to the value of Δr = rsub(n) - rsub(p), the difference between the rms radii of the density distributions of all neutrons and all protons. For neutron rich nuclei, such as 48 Ca and 208 Pb, a value of Δr = 0.1 fm is found to be consistent with ΔEsub(c). This value of Δr, which is considerably smaller than that (of 0.2 - 0.3 fm) predicted by some common Hartree-Fock calculations, seems to be confirmed by very recent experimental results. (orig.)

  13. 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

  14. 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.

  15. 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.

  16. Electromagnetic projectile acceleration utilizing distributed energy sources

    International Nuclear Information System (INIS)

    Parker, J.V.

    1982-01-01

    Circuit equations are derived for an electromagnetic projectile accelerator (railgun) powered by a large number of capacitive discharge circuits distributed along its length. The circuit equations are put into dimensionless form and the parameters governing the solutions derived. After specializing the equations to constant spacing between circuits, the case of lossless rails and negligible drag is analyzed to show that the electrical to kinetic energy transfer efficiency is equal to sigma/2, where sigma = 2mS/Lq 2 0 and m is the projectile mass, S the distance between discharge circuit, Lthe rail inductance per unit length, and q 0 the charge on the first stage capacitor. For sigma = 2 complete transfer of electrical to kinetic energy is predicted while for sigma>2 the projective-discharge circuit system is unstable. Numerical solutions are presented for both lossless rails and for finite rail resistance. When rail resistance is included, >70% transfer is calculated for accelerators of arbitrary length. The problem of projectile startup is considered and a simple modification of the first two stages is described which provides proper startup. Finally, the results of the numerical solutions are applied to a practical railgun design. A research railgun designed for repeated operation at 50 km/sec is described. It would have an overall length of 77 m, an electrical efficiency of 81%, a stored energy per stage of 105 kJ, and a charge transfer of <50 C per stage. A railgun of this design appears to be practicable with current pulsed power technology

  17. 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.

  18. 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.

  19. 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 ...

  20. 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 ...

  1. Subcellular distribution of calcium-binding proteins and a calcium-ATPase in canine pancreas

    International Nuclear Information System (INIS)

    Nigam, S.K.; Towers, T.

    1990-01-01

    Using a 45Ca blot-overlay assay, we monitored the subcellular fractionation pattern of several Ca binding proteins of apparent molecular masses 94, 61, and 59 kD. These proteins also appeared to stain blue with Stains-All. Additionally, using a monoclonal antiserum raised against canine cardiac sarcoplasmic reticulum Ca-ATPase, we examined the subcellular distribution of a canine pancreatic 110-kD protein recognized by this antiserum. This protein had the same electrophoretic mobility as the cardiac protein against which the antiserum was raised. The three Ca binding proteins and the Ca-ATPase cofractionated into the rough microsomal fraction (RM), previously shown to consist of highly purified RER, in a pattern highly similar to that of the RER marker, ribophorin I. To provide further evidence for an RER localization, native RM were subjected to isopycnic flotation in sucrose gradients. The Ca binding proteins and the Ca-ATPase were found in dense fractions, along with ribophorin I. When RM were stripped of ribosomes with puromycin/high salt, the Ca binding proteins and the Ca-ATPase exhibited a shift to less dense fractions, as did ribophorin I. We conclude that, in pancreas, the Ca binding proteins and Ca-ATPase we detect are localized to the RER (conceivably a subcompartment of the RER) or, possibly, a structure intimately associated with the RER

  2. 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

  3. Research on the Orientation and Application of Distributed Energy Storage in Energy Internet

    Science.gov (United States)

    Zeng, Ming; Zhou, Pengcheng; Li, Ran; Zhou, Jingjing; Chen, Tao; Li, Zhe

    2018-01-01

    Energy storage is indispensable resources to achieve a high proportion of new energy power consumption in electric power system. As an important support to energy Internet, energy storage system can achieve a variety of energy integration operation to ensure maximum energy efficiency. In this paper, firstly, the SWOT analysis method is used to express the internal and external advantages and disadvantages of distributed energy storage participating in the energy Internet. Secondly, the function orientation of distributed energy storage in energy Internet is studied, based on which the application modes of distributed energy storage in virtual power plant, community energy storage and auxiliary services are deeply studied. Finally, this paper puts forward the development strategy of distributed energy storage which is suitable for the development of China’s energy Internet, and summarizes and prospects the application of distributed energy storage system.

  4. Quantitative Assessment of Distributed Energy Resource Benefits

    Energy Technology Data Exchange (ETDEWEB)

    Hadley, S.W.

    2003-05-22

    Distributed energy resources (DER) offer many benefits, some of which are readily quantified. Other benefits, however, are less easily quantifiable because they may require site-specific information about the DER project or analysis of the electrical system to which the DER is connected. The purpose of this study is to provide analytical insight into several of the more difficult calculations, using the PJM power pool as an example. This power pool contains most of Pennsylvania, New Jersey, Maryland, and Delaware. The techniques used here could be applied elsewhere, and the insights from this work may encourage various stakeholders to more actively pursue DER markets or to reduce obstacles that prevent the full realization of its benefits. This report describes methodologies used to quantify each of the benefits listed in Table ES-1. These methodologies include bulk power pool analyses, regional and national marginal cost evaluations, as well as a more traditional cost-benefit approach for DER owners. The methodologies cannot however determine which stakeholder will receive the benefits; that must be determined by regulators and legislators, and can vary from one location to another.

  5. Evaluations of the electron energy distribution in multidipole plasmas

    International Nuclear Information System (INIS)

    Taylor, G.R.; Kessel, M.A.; Sealock, J.W.

    1980-01-01

    In a previous paper a preliminary evaluation of the electron energy distribution in multidipole plasmas was presented. A polynominal regression technique for evaluating the distribution function from Langmuir probe current-voltage characteristics was described. This paper presents an extension of that analysis and the evaluations of the electron energy distributions in multidipole argon and hydrogen plasmas

  6. Thermal Distribution System | Energy Systems Integration Facility | NREL

    Science.gov (United States)

    Thermal Distribution System Thermal Distribution System The Energy Systems Integration Facility's . Photo of the roof of the Energy Systems Integration Facility. The thermal distribution bus allows low as 10% of its full load level). The 60-ton chiller cools water with continuous thermal control

  7. 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/.

  8. 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.

  9. Panchromatic spectral energy distributions of Herschel sources

    Science.gov (United States)

    Berta, S.; Lutz, D.; Santini, P.; Wuyts, S.; Rosario, D.; Brisbin, D.; Cooray, A.; Franceschini, A.; Gruppioni, C.; Hatziminaoglou, E.; Hwang, H. S.; Le Floc'h, E.; Magnelli, B.; Nordon, R.; Oliver, S.; Page, M. J.; Popesso, P.; Pozzetti, L.; Pozzi, F.; Riguccini, L.; Rodighiero, G.; Roseboom, I.; Scott, D.; Symeonidis, M.; Valtchanov, I.; Viero, M.; Wang, L.

    2013-03-01

    Combining far-infrared Herschel photometry from the PACS Evolutionary Probe (PEP) and Herschel Multi-tiered Extragalactic Survey (HerMES) guaranteed time programs with ancillary datasets in the GOODS-N, GOODS-S, and COSMOS fields, it is possible to sample the 8-500 μm spectral energy distributions (SEDs) of galaxies with at least 7-10 bands. Extending to the UV, optical, and near-infrared, the number of bands increases up to 43. We reproduce the distribution of galaxies in a carefully selected restframe ten colors space, based on this rich data-set, using a superposition of multivariate Gaussian modes. We use this model to classify galaxies and build median SEDs of each class, which are then fitted with a modified version of the magphys code that combines stellar light, emission from dust heated by stars and a possible warm dust contribution heated by an active galactic nucleus (AGN). The color distribution of galaxies in each of the considered fields can be well described with the combination of 6-9 classes, spanning a large range of far- to near-infrared luminosity ratios, as well as different strength of the AGN contribution to bolometric luminosities. The defined Gaussian grouping is used to identify rare or odd sources. The zoology of outliers includes Herschel-detected ellipticals, very blue z ~ 1 Ly-break galaxies, quiescent spirals, and torus-dominated AGN with star formation. Out of these groups and outliers, a new template library is assembled, consisting of 32 SEDs describing the intrinsic scatter in the restframe UV-to-submm colors of infrared galaxies. This library is tested against L(IR) estimates with and without Herschel data included, and compared to eightother popular methods often adopted in the literature. When implementing Herschel photometry, these approaches produce L(IR) values consistent with each other within a median absolute deviation of 10-20%, the scatter being dominated more by fine tuning of the codes, rather than by the choice of

  10. Distributed Energy Generation for Climate Resilience

    Energy Technology Data Exchange (ETDEWEB)

    Stout, Sherry; Hotchkiss, Eliza

    2017-05-24

    Distributed generation can play a critical role in supporting climate adaptation goals. This infographic style poster will showcase the role of distributed generation in achieving a wide range of technical and policy goals and social services associated with climate adaptation.

  11. Electro-optic measurement of terahertz pulse energy distribution

    NARCIS (Netherlands)

    Sun, J.H.; Gallacher, J.G.; Brussaard, G.J.H.; Lemos, N.; Issac, R.; Huang, Z.X.; Dias, J.M.; Jaroszynski, D.A.

    2009-01-01

    An accurate and direct measurement of the energy distribution of a low repetition rate terahertz electromagnetic pulse is challenging because of the lack of sensitive detectors in this spectral range. In this paper, we show how the total energy and energy density distribution of a terahertz

  12. Microgrid Enabled Distributed Energy Solutions (MEDES) Fort Bliss Military Reservation

    Science.gov (United States)

    2014-02-01

    FINAL REPORT Microgrid Enabled Distributed Energy Solutions (MEDES) Fort Bliss Military Reservation ESTCP Project EW-201140 FEBRUARY...TITLE AND SUBTITLE Microgrid Enabled Distributed Energy Solutions (MEDES) 5a. CONTRACT NUMBER W912HQ-11-C-0082 Fort Bliss, Texas...Lockheed Martin’s Intelligent Microgrid Solution can provide more energy security while also lowering electric utility costs and greenhouse gas emissions

  13. Distributed energy resources for a zero-energy neighbhourhood

    NARCIS (Netherlands)

    Morales Gonzalez, R.M.D.G.; Asare-Bediako, B.; Cobben, J.F.G.; Kling, W.L.; Scharrenberg, G.R.; Dijkstra, D.

    2012-01-01

    Zero energy buildings are on the increasing trend. They are perceived as appropriate technology to reducing CO2 emissions, improving energy efficiency and alleviating energy poverty. The main goal is that a grid-connected building produces enough energy on site to equal or exceed its annual energy

  14. Gas-Fired Distributed Energy Resource Technology Characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Goldstein, L.; Hedman, B.; Knowles, D.; Freedman, S. I.; Woods, R.; Schweizer, T.

    2003-11-01

    The U. S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) is directing substantial programs in the development and encouragement of new energy technologies. Among them are renewable energy and distributed energy resource technologies. As part of its ongoing effort to document the status and potential of these technologies, DOE EERE directed the National Renewable Energy Laboratory to lead an effort to develop and publish Distributed Energy Technology Characterizations (TCs) that would provide both the department and energy community with a consistent and objective set of cost and performance data in prospective electric-power generation applications in the United States. Toward that goal, DOE/EERE - joined by the Electric Power Research Institute (EPRI) - published the Renewable Energy Technology Characterizations in December 1997.As a follow-up, DOE EERE - joined by the Gas Research Institute - is now publishing this document, Gas-Fired Distributed Energy Resource Technology Characterizations.

  15. Determination analysis of energy conservation standards for distribution transformers

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, P.R.; Van Dyke, J.W.; McConnell, B.W.; Das, S.

    1996-07-01

    This report contains information for US DOE to use in making a determination on proposing energy conservation standards for distribution transformers as required by the Energy Policy Act of 1992. Potential for saving energy with more efficient liquid-immersed and dry-type distribution transformers could be significant because these transformers account for an estimated 140 billion kWh of the annual energy lost in the delivery of electricity. Objective was to determine whether energy conservation standards for distribution transformers would have the potential for significant energy savings, be technically feasible, and be economically justified from a national perspective. It was found that energy conservation for distribution transformers would be technically and economically feasible. Based on the energy conservation options analyzed, 3.6-13.7 quads of energy could be saved from 2000 to 2030.

  16. 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.

  17. 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

  18. Trading Strategies for Distribution Company with Stochastic Distributed Energy Resources

    DEFF Research Database (Denmark)

    Zhang, Chunyu; Wang, Qi; Wang, Jianhui

    2016-01-01

    This paper proposes a methodology to address the trading strategies of a proactive distribution company (PDISCO) engaged in the transmission-level (TL) markets. A one-leader multi-follower bilevel model is presented to formulate the gaming framework between the PDISCO and markets. The lower...

  19. Energy Inputs Uncertainty: Total Amount, Distribution and Correlation Between Different Forms of Energy

    Science.gov (United States)

    Deng, Yue

    2014-01-01

    Describes solar energy inputs contributing to ionospheric and thermospheric weather processes, including total energy amounts, distributions and the correlation between particle precipitation and Poynting flux.

  20. Distributed Power Systems for Sustainable Energy

    Science.gov (United States)

    2012-10-01

    sources of energy , the largest opportunities to reduce external grid utilization and also the environmental impact associated with the use of non...capital investment in state-of- the-art cogeneration technologies, renewable sources, energy storage, and interconnection hardware and software. It is...installations proved somewhat challenging. First, the performance of DOD energy managers was related to high- impact energy savings on the entire base. In

  1. Energy Systems Integration: Demonstrating Distributed Resource Communications

    Energy Technology Data Exchange (ETDEWEB)

    2017-01-01

    Overview fact sheet about the Electric Power Research Institute (EPRI) and Schneider Electric Integrated Network Testbed for Energy Grid Research and Technology Experimentation (INTEGRATE) project at the Energy Systems Integration Facility. INTEGRATE is part of the U.S. Department of Energy's Grid Modernization Initiative.

  2. 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.

  3. Distributed energy resources in grid interactive AC microgrids

    DEFF Research Database (Denmark)

    Wang, Xiongfei; Guerrero, Josep; Chen, Zhe

    2010-01-01

    Increased penetration of distributed energy resources (DER) and large-scale deployment of renewable energy sources are challenging the entire architecture of traditional power system. Microgrid, featuring higher flexibility and reliability, becomes an attractive candidate for the configuration...

  4. Energy and Environmental Effects of Grocery Distribution: Transportation Means Catalogue

    DEFF Research Database (Denmark)

    Jørgensen, Kaj

    1996-01-01

    The report serves as a background report for the project "Energy and Environmental Effects of Grocery Distribution". It contains a systematic overview of physical characteristics of the typical technologies, including energy and environmental effects....

  5. Elemental distribution imaging by energy-filtering transmission electron microscopy (EFTEM) and its applications

    International Nuclear Information System (INIS)

    Kurata, Hiroki

    1996-01-01

    EFTEM is new microscopy with the object of visualizing high resolution quantitative elemental distribution. The measurement principles and the present state of EFTEM studies are explained by the examples of measurement of the elemental distributions. EFTEM is a combination of the transmission electron microscope with the electron energy loss spectroscopy (EFLS). EFTEM method sets the slit in the specific energy field and put the electron passing the slit back in the microscopic image. The qualitative elemental analysis is obtained by observing the position of the absorption end of core electronic excitation spectrum and the quantitative one by determining the core electronic excitation strength of the specific atom depend on filtering with energy selector slit. The binding state and the local structure in the neighborhood of excited atom is determined by the fine structure of absorption end. By the chemical mapping method, the distribution image of chemical binding state is visualized by the imaging chemical map obtained by filtering the specific peak strength of fine structure with the narrow energy selector slit. The fine powder of lead chromate (PbCrO 4 ) covered with silica glass was shown as a typical example of the elemental distribution image of core electronic excitation spectrum. The quantitative analysis method of elemental distribution image is explained. The possibility of single atom analysis at nanometer was shown by the example of nanotube observed by EFTEM. (S.Y.)

  6. Power distribution in the face of the new energy paradigm

    International Nuclear Information System (INIS)

    Desama, Claude

    2012-01-01

    After the challenge of the liberalization of the domestic market of the energy which put an end to the vertically integrated structures, the managers of the distribution networks must now face the energy transition i.e. to substitution from a supply from electricity centralized by intermittent productions related to renewable energies. The article approaches the possible solutions to face this new energy paradigm

  7. 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

  8. Synthesis of 4,4-ditritio-(+)-nicotine: comparative binding and distribution studies with natural enantiomer

    Energy Technology Data Exchange (ETDEWEB)

    Vincek, W.C.; Martin, B.R.; Aceto, M.D.; Tripathi, H.L.; May, E.L.; Harris, L.S.

    1981-11-01

    The preparation of 4,4-ditritio-(+)-nicotine (Vb) (specific activity 10.3 Ci/mmole)from (+)-nicotine (Ib) via (-) 4,4-dibromocotinine (IIIb) is described. Although Ib is 10-30 times less potent than (-)-nicotine (Ia) in the CNS, its binding affinity for the crude mitochondrial or nuclear fraction of whole rat brain is only three times less than that of Ia. However, distribution studies showed that the maximum brain levels of (-)-(3H) nicotine are nearly twice those of (+)-(3H)-nicotine following administration of a 2-micrograms/kg dose. Binding affinity and disposition of the stereoisomers account for a portion of the pharmacological stereospecificity of nicotine.

  9. Distribution in rat tissues of modulator-binding protein of particulate nature

    International Nuclear Information System (INIS)

    Sobue, K.; Muramoto, Y.; Kakiuchi, S.; Yamazaki, R.

    1979-01-01

    Studies on Ca 2+ -activatable cyclic nucleotide phosphodiesterase led to the discovery of a protein modulator that is required for the activation of this enzyme by Ca 2+ . Later, this protein has been shown to cause the Ca 2+ -dependent activation of several enzymes that include phosphodiesterase, adenylate cyclase, a protein kinase from muscles, phosphorylase b kinase, actomyosin ATPase, membranous ATPase from erythrocytes and nerve synapses. Thus, modulator protein appears to be an intracellular mediator of actions of Ca 2+ . The present work shows the distribution of this particulate modulator-binding component in rat tissues. This paper also describes the labeling of modulator protein with tritium without deteriorating its biological activities and application of this 3 H-modulator protein to the determination of the Ca ++ dependent binding of modulator protein with membranous protein. This technique proves to be useful in studying enzymes or proteins whose functions are regulated by Ca ++ /modulator protein system. (Auth.)

  10. Measurements of energy losses, distributions of energy loss and additivity of energy losses for 50 to 150 keV protons in hydrogen and nine hydrocarbon gases

    International Nuclear Information System (INIS)

    Thorngate, J.H.

    1976-05-01

    Measurements of energy-loss distributions were made for 51, 102, and 153 keV protons traversing hydrogen, methane, ethyne (acetylene), ethene (ethylene), ethane, propyne (methyl acetylene), propadiene (allene), propene (propylene), cyclopropane and propane. The objectives were to test the theories of energy-loss distribution in this energy range and to see if the type of carbon bonding in a hydrocarbon molecule affects the shape of the distribution. Stopping powers and stopping cross sections were also measured at these energies and at 76.5 and 127.5 keV to determine effects of chemical binding. All of the measurements were made at the gas density required to give a 4 percent energy loss. The mean energy, second central moment (a measure of the width of the distribution), and the third central moment (a measure of the skew) were calculated from the measured energy-loss distributions. Stopping power values, calculated using the mean energy, compared reasonably well with those calculated from the Bethe stopping power theory. For the second and third central moments, the best agreement between measurement and theory was when the classical scattering probability was used for the calculations, but even these did not agree well. In all cases, variations were found in the data that could be correlated to the type of carbon binding in the molecule. The differences were statistically significant at a 99 percent confidence interval for the stopping powers and second central moments measured with 51 keV protons. Similar trends were noted at other energies and for the third central moment, but the differences were not statistically significant at the 99 percent confidence interval

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. The influence of drug distribution and drug-target binding on target occupancy : The rate-limiting step approximation

    NARCIS (Netherlands)

    Witte, de W.E.A.; Vauquelin, G.; Graaf, van der P.H.; Lange, de E.C.M.

    2017-01-01

    The influence of drug-target binding kinetics on target occupancy can be influenced by drug distribution and diffusion around the target, often referred to as "rebinding" or "diffusion-limited binding". This gives rise to a decreased decline of the drug-target complex concentration as a result of a

  16. Distribution of decentralized renewable energy resources

    International Nuclear Information System (INIS)

    Bal, J.L.; Benque, J.P.

    1996-01-01

    The existence of a great number of inhabitants without electricity, living in areas of low population density, with modest energy requirements and low income provides a major potential market for decentralized renewable energy sources. Ademe and EDF in 1993 made two agreements concerning the development of Renewable Energy Sources. The first aims at promoting their decentralized use in France in pertinent cases. The second agreement concerns other countries and has two ambitions: facilitate short-term developments and produce in the longer term a standardised proposal for decentralized energy production using Renewable Energy Sources to a considerable extent. These ideas are explained, and the principles behind the implementation of both Ademe-EDF agreements as well as their future prospects are described. (R.P.)

  17. Integration of new distributed energy sources

    International Nuclear Information System (INIS)

    Pleym, Anngjerd; Bakken, Bjoern H.; Hetland, Jens

    2001-01-01

    In years with average runoff, Norway will be a net importer of electric power. The use of electric energy is not declining and so the gap between supply and demand is increasing. A large-scale increase of the production of new hydroelectric power is unlikely for political reasons. Gas power by today's technology is controversial and basing the national energy supply on import is undesirable. It is possible to concentrate on decentralized electricity production in small units. On the supply side, increased taxation can be used to reduce consumption; but this may hit unfairly. Direct regulation to limit consumption is undesirable in a free market. One solution on the consumer side may be a more flexible energy use by way of new technology, incorporating thermal energy. Research and development in a united energy sector is needed to realize the potential of small combined heating and power units connected to the existing system. Some efforts have already been made

  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. 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. Trading strategies for distribution company with stochastic distributed energy resources

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chunyu; Wang, Qi; Wang, Jianhui; Korpås, Magnus; Pinson, Pierre; Østergaard, Jacob; Khodayar, Mohammad E.

    2016-09-01

    This paper proposes a methodology to address the trading strategies of a proactive distribution company (PDISCO) engaged in the transmission-level (TL) markets. A one-leader multi-follower bilevel model is presented to formulate the gaming framework between the PDISCO and markets. The lower-level (LL) problems include the TL day-ahead market and scenario-based real-time markets, respectively with the objectives of maximizing social welfare and minimizing operation cost. The upper-level (UL) problem is to maximize the PDISCO’s profit across these markets. The PDISCO’s strategic offers/bids interactively influence the outcomes of each market. Since the LL problems are linear and convex, while the UL problem is non-linear and non-convex, an equivalent primal–dual approach is used to reformulate this bilevel model to a solvable mathematical program with equilibrium constraints (MPEC). The effectiveness of the proposed model is verified by case studies.

  3. Trading Strategies for Distribution Company with Stochastic Distributed Energy Resources

    DEFF Research Database (Denmark)

    Zhang, Chunyu; Wang, Qi; Wang, Jianhui

    2016-01-01

    This paper proposes a methodology to address the trading strategies of a proactive distribution company (PDISCO) engaged in the transmission-level (TL) markets. A one-leader multi-follower bilevel model is presented to formulate the gaming framework between the PDISCO and markets. The lower......-level (LL) problems include the TL day-ahead market and scenario-based real-time markets, respectively with the objectives of maximizing social welfare and minimizing operation cost. The upper-level (UL) problem is to maximize the PDISCO's prot across these markets. The PDISCO's strategic oers....../bids interactively in uence the outcomes of each market. Since the LL problems are linear and convex, while the UL problem is non-linear and non-convex, an equivalent primal-dual approach is used to reformulate this bilevel model to a solvable mathematical program with equilibrium constraints (MPEC...

  4. Distribution of epidermal growth factor binding sites in the adult rat anterior pituitary gland

    International Nuclear Information System (INIS)

    Chabot, J.G.; Walker, P.; Pelletier, G.

    1986-01-01

    The distribution of epidermal growth (EGF) binding sites was studied in the pituitary gland using light and electron microscope autoradiography which was performed at different time intervals (2 to 60 min) after intravenous (IV) injection of [ 125 I]EGF into adult rats. At the light microscopic level, the labeling was found over cells of the anterior pituitary gland. The time-course study performed by light microscope autoradiography showed that the maximal values were reached at the 2 min time interval. At this time interval, most silver grains were found at the periphery of the target cells. After, the number of silver grains decreased progressively and the localization of silver grains in the cytoplasm indicated the internalization of [ 125 I]EGF. Electron microscope autoradiography showed that labeling was mostly restricted to mammotrophs and somatotrophs. Control experiments indicated that the autoradiographic labeling was due specific interaction of [ 125 I]EGF with its binding site. These results indicate that EGF binding sites are present in at least two anterior pituitary cell types and suggest that EGF can exert a physiological role in the pituitary gland

  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. 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...

  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. The distribution and tapping tidal energy

    Directory of Open Access Journals (Sweden)

    Zygmunt Kowalik

    2004-09-01

    Full Text Available Tidal power along tidal shores has been used for centuries to run small tidal mills. Generating electricity by tapping tidal power proved to be very successful only in the last century through the tidal power plant constructed in 1967 in La Rance, France. This used a large barrier to generate the sea level head necessary for driving turbines. Construction of such plants evolved very slowly because of prohibitive costs and concerns about the environmental impact. Developments in the construction of small, efficient and inexpensive underwater turbines admit the possibility of small scale operations that will use local tidal currents to bring electricity to remote locations. Since the generation of such electricity is concerned with the tidal energy in local water bodies, it is important to understand the site-specific energy balance, i.e., the energy flowing in through open boundaries, and the energy generated and dissipated within the local domain. The question is how to tap the tidal energy while keeping possible changes in the present tidal regimes to a minimum. The older approach of constructing barrages may still be quite useful in some locations. The basics of such tidal power plants constructed in a small bay are analyzed in order to understand the principal parameter for tidal plant evaluation, i.e., the power produced.     The new approach is to place turbines - devices similar to windmills - in the pathway of tidal currents. Theoretically, the amount of power available by such turbines for electricity generation is proportional to the water density and velocity cubed of the tidal flow. The naturally dissipated tidal power due to bottom friction forces is also proportional to the cube of the velocity. Because of this similarity, the exploitation of tidal energy can be directed to reinvesting the naturally dissipated power into tidal power for the generation of electricity. This approach to tidal power exploitation is better tuned

  13. Energy barrier distributions of maghemite nanoparticles

    International Nuclear Information System (INIS)

    Romanus, E; Koettig, T; Gloeckl, G; Prass, S; Schmidl, F; Heinrich, J; Gopinadhan, M; Berkov, D V; Helm, C A; Weitschies, W; Weber, P; Seidel, P

    2007-01-01

    A recently introduced method for the characterization of magnetic nanoparticles (MNPs) based on the analysis of the temperature-dependent Neel relaxation signal (TMRX) has been applied to characterize maghemite particles with different particle size distributions. The samples were made using an improved magnetic fractionation method for a ferrofluid with a broad particle size distribution. The temperature range of the measurement set-up has been extended from 315 K down to 4 K to detect even the smallest particles in the fractions. A mean magnetically relevant particle size has been derived from TMRX and low temperature coercivity measurements and has been compared to the physical size determined by atomic force microscopy (AFM) investigations

  14. Distributed energy systems with wind power and energy storage

    Energy Technology Data Exchange (ETDEWEB)

    Korpaas, Magnus

    2004-07-01

    The topic of this thesis is the study of energy storage systems operating with wind power plants. The motivation for applying energy storage in this context is that wind power generation is intermittent and generally difficult to predict, and that good wind energy resources are often found in areas with limited grid capacity. Moreover, energy storage in the form of hydrogen makes it possible to provide clean fuel for transportation. The aim of this work has been to evaluate how local energy storage systems should be designed and operated in order to increase the penetration and value of wind power in the power system. Optimization models and sequential and probabilistic simulation models have been developed for this purpose. Chapter 3 presents a sequential simulation model of a general wind hydrogen energy system. Electrolytic hydrogen is used either as a fuel for transportation or for power generation in a stationary fuel cell. The model is useful for evaluating how hydrogen storage can increase the penetration of wind power in areas with limited or no transmission capacity to the main grid. The simulation model is combined with a cost model in order to study how component sizing and choice of operation strategy influence the performance and economics of the wind-hydrogen system. If the stored hydrogen is not used as a separate product, but merely as electrical energy storage, it should be evaluated against other and more energy efficient storage options such as pumped hydro and redox flow cells. A probabilistic model of a grid-connected wind power plant with a general energy storage unit is presented in chapter 4. The energy storage unit is applied for smoothing wind power fluctuations by providing a firm power output to the grid over a specific period. The method described in the chapter is based on the statistical properties of the wind speed and a general representation of the wind energy conversion system and the energy storage unit. This method allows us to

  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. 77 FR 10997 - Energy Conservation Program: Energy Conservation Standards for Distribution Transformers; Correction

    Science.gov (United States)

    2012-02-24

    ... Conservation Program: Energy Conservation Standards for Distribution Transformers; Correction AGENCY: Office of... standards for distribution transformers. It was recently discovered that values in certain tables of the...,'' including distribution transformers. The Energy Policy Act of 1992 (EPACT 1992), Public Law 102-486, amended...

  17. 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

  18. Energy system analysis of fuel cells and distributed generation

    DEFF Research Database (Denmark)

    Mathiesen, Brian Vad; Lund, Henrik

    2007-01-01

    This chapter introduces Energy System Analysis methodologies and tools, which can be used for identifying the best application of different Fuel Cell (FC) technologies to different regional or national energy systems. The main point is that the benefits of using FC technologies indeed depend...... on the energy system in which they are used. Consequently, coherent energy systems analyses of specific and complete energy systems must be conducted in order to evaluate the benefits of FC technologies and in order to be able to compare alternative solutions. In relation to distributed generation, FC...... technologies are very often connected to the use of hydrogen, which has to be provided e.g. from electrolysers. Decentralised and distributed generation has the possibility of improving the overall energy efficiency and flexibility of energy systems. Therefore, energy system analysis tools and methodologies...

  19. Estimation of photon energy distribution in gamma calibration field

    International Nuclear Information System (INIS)

    Takahashi, Fumiaki; Shimizu, Shigeru; Yamaguchi, Yasuhiro

    1997-03-01

    Photon survey instruments used for radiation protection are usually calibrated at gamma radiation fields, which are traceable to the national standard with regard to exposure. Whereas scattered radiations as well as primary gamma-rays exit in the calibration field, no consideration for the effect of the scattered radiations on energy distribution is given in routine calibration works. The scattered radiations can change photon energy spectra in the field, and this can result in misinterpretations of energy-dependent instrument responses. Construction materials in the field affect the energy distribution and magnitude of the scattered radiations. The geometric relationship between a gamma source and an instrument can determine the energy distribution at the calibration point. Therefore, it is essential for the assurance of quality calibration to estimate the energy spectra at the gamma calibration fields. Then, photon energy distributions at some fields in the Facility of Radiation Standard of the Japan Atomic Energy Research Institute (JAERI) were estimated by measurements using a NaI(Tl) detector and Monte Carlo calculations. It was found that the use of collimator gives a different feature in photon energy distribution. The origin of scattered radiations and the ratio of the scattered radiations to the primary gamma-rays were obtained. The results can help to improve the calibration of photon survey instruments in the JAERI. (author)

  20. 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.)

  1. 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

  2. Distributed continuous energy scheduling for dynamic virtual power plants

    International Nuclear Information System (INIS)

    Niesse, Astrid

    2015-01-01

    This thesis presents DynaSCOPE as distributed control method for continuous energy scheduling for dynamic virtual power plants (DVPP). DVPPs aggregate the flexibility of distributed energy units to address current energy markets. As an extension of the Virtual Power Plant concept they show high dynamics in aggregation and operation of energy units. Whereas operation schedules are set up for all energy units in a day-ahead planning procedure, incidents may render these schedules infeasible during execution, like deviation from prognoses or outages. Thus, a continuous scheduling process is needed to ensure product fulfillment. With DynaSCOPE, software agents representing single energy units solve this problem in a completely distributed heuristic approach. Using a stepped concept, several damping mechanisms are applied to allow minimum disturbance while continuously trying to fulfill the product as contracted at the market.

  3. 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

  4. 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 ...

  5. 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

  6. 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.

  7. Reliability planning in distributed electric energy systems

    Energy Technology Data Exchange (ETDEWEB)

    Kahn, E.

    1978-10-01

    The goal of this paper is to develop tools for technology evaluation that address questions involving the economics of large-scale systems. The kind of cost discussed usually involves some dynamic aspect of the energy system. In particular, such properties as flexibility, stability, and resilience are features of entire systems. Special attention must be paid to the question of reliability, i.e., availability on demand. The storage problem and the planning for reliability in utility systems are the subjects of this paper. The introductory chapter addresses preliminary definitions--reliability planning, uncertainty, resilience, and other sensitivities. The study focuses on the contrast between conventional power generation technologies with controllable output and intermittent resources such as wind and solar electric conversion devices. The system studied is a stylized representation of California conditions. Significant differences were found in reliability planning requirements (and therefore costs) for systems dominated by central station plants as opposed to those dominated by intermittent resource technologies. It is argued that existing hydroelectric facilities need re-optimization. These plants provide the only currently existing bulk power storage in electric energy systems. 38 references. (MCW)

  8. Distribution of primaquine in human blood: Drug-binding to alpha 1-glycoprotein

    International Nuclear Information System (INIS)

    Kennedy, E.; Frischer, H.

    1990-01-01

    To clarify the distribution of the antimalarial primaquine in human blood, we measured the drug separately in the liquid, cellular, and ultrafiltrate phases. Washed red cells resuspended at a hematocrit of 0.4 were exposed to a submaximal therapeutic level of 250 ng/ml of carbon 14-labeled primaquine. The tracer was recovered quantitatively in separated plasma and red cells. Over 75% of the total labeled drug was found in red cells suspended in saline solution, but only 10% to 30% in red cells suspended in plasma. The plasma effect was not mediated by albumin. Studies with alpha 1-acid glycoprotein (AGP), tris(2-butoxyethyl)phosphate, an agent that displaces AGP-bound drugs, and cord blood known to have decreased AGP established that primaquine binds to physiologic amounts of the glycoprotein in plasma. Red cell primaquine concentration increased linearly as AGP level fell and as the free drug fraction rose. We suggest that clinical blood levels of primaquine include the red cell fraction or whole blood level because (1) erythrocytic primaquine is a sizable and highly variable component of the total drug in blood; (2) this component reflects directly the free drug in plasma, and inversely the extent of binding to AGP; (3) the amount of free primaquine may influence drug transport into specific tissues in vivo; and (4) fluctuations of AGP, an acute-phase reactant that increases greatly in patients with malaria and other infections, markedly affect the partition of primaquine in blood. Because AGP binds many basic drugs, unrecognized primaquine-drug interactions may exist

  9. Evaluating Maximum Wind Energy Exploitation in Active Distribution Networks

    DEFF Research Database (Denmark)

    Siano, Pierluigi; Chen, Peiyuan; Chen, Zhe

    2010-01-01

    The increased spreading of distributed and renewable generation requires moving towards active management of distribution networks. In this paper, in order to evaluate maximum wind energy exploitation in active distribution networks, a method based on a multi-period optimal power flow (OPF......) analysis is proposed. Active network management schemes such as coordinated voltage control, energy curtailment and power factor control are integrated in the method in order to investigate their impacts on the maximization of wind energy exploitation. Some case studies, using real data from a Danish...... distribution system, confirmed the effectiveness of the proposed method in evaluating the optimal applications of active management schemes to increase wind energy harvesting without costly network reinforcement for the connection of wind generation....

  10. The Design of Distributed Micro Grid Energy Storage System

    Science.gov (United States)

    Liang, Ya-feng; Wang, Yan-ping

    2018-03-01

    Distributed micro-grid runs in island mode, the energy storage system is the core to maintain the micro-grid stable operation. For the problems that it is poor to adjust at work and easy to cause the volatility of micro-grid caused by the existing energy storage structure of fixed connection. In this paper, an array type energy storage structure is proposed, and the array type energy storage system structure and working principle are analyzed. Finally, the array type energy storage structure model is established based on MATLAB, the simulation results show that the array type energy storage system has great flexibility, which can maximize the utilization of energy storage system, guarantee the reliable operation of distributed micro-grid and achieve the function of peak clipping and valley filling.

  11. 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

  12. 77 FR 7281 - Energy Conservation Program: Energy Conservation Standards for Distribution Transformers

    Science.gov (United States)

    2012-02-10

    ... Electrical Efficiencies for all Liquid-Immersed Distribution Transformer Equipment Classes (Compliance... ``customers.'' Customers refer to electric utilities in the case of liquid-immersed transformers, and to... for Determining Energy Efficiency for Distribution Transformers'' published by the National Electrical...

  13. 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.

  14. Subcellular distribution of folate and folate binding protein in renal proximal tubules

    International Nuclear Information System (INIS)

    Sharkey, C.; Hjelle, J.T.; Selhub, J.

    1986-01-01

    High affinity folate binding protein (FBP) found in brush border membranes derived from renal cortices is thought to be involved in the renal conservation of folate. To examine the mechanisms of folate recovery, the subcellular distribution of FBP and 3 H-folate in rabbit renal proximal tubules (PT) was examined using analytical cell fractionation techniques. Tubules contain 3.41 +/- 0.32 picomoles FBP/mg protein (X +/- S.D.; n = 5). Postnuclear supernates (PNS) of PT were layered atop Percoll-sucrose gradients, centrifuged, fractions collected and assayed for various marker enzymes and FBP. Pooled fractions from such gradients were subsequently treated with digitonin and centrifuged in a stoichiometric manner with the activity of the microvillar enzyme, alanylaminopeptidase (AAP); excess FBP distributed with more buoyant particles. Infusion of 3 H-folate into rabbit kidneys followed by tubule isolation and fractionation revealed a time dependent shift in distribution of radiolabel from the AAP-rich gradient fractions to a region containing more buoyant particles; radiolevel was not associated with lysosomal markers. EM-radioautography revealed grains over intracellular vesicles. These results are consistent with the hypothesis that folate is recovered by a process involving receptor-mediated endocytosis or transcytosis

  15. Simulation and energy analysis of distributed electric heating system

    Science.gov (United States)

    Yu, Bo; Han, Shenchao; Yang, Yanchun; Liu, Mingyuan

    2018-02-01

    Distributed electric heating system assistssolar heating systemby using air-source heat pump. Air-source heat pump as auxiliary heat sourcecan make up the defects of the conventional solar thermal system can provide a 24 - hour high - efficiency work. It has certain practical value and practical significance to reduce emissions and promote building energy efficiency. Using Polysun software the system is simulated and compared with ordinary electric boiler heating system. The simulation results show that upon energy request, 5844.5kW energy is saved and 3135kg carbon - dioxide emissions are reduced and5844.5 kWhfuel and energy consumption is decreased with distributed electric heating system. Theeffect of conserving energy and reducing emissions using distributed electric heating systemis very obvious.

  16. Distributed Sensor Coordination for Advanced Energy Systems

    Energy Technology Data Exchange (ETDEWEB)

    Tumer, Kagan [Oregon State Univ., Corvallis, OR (United States)

    2013-07-31

    The ability to collect key system level information is critical to the safe, efficient and reliable operation of advanced energy systems. With recent advances in sensor development, it is now possible to push some level of decision making directly to computationally sophisticated sensors, rather than wait for data to arrive to a massive centralized location before a decision is made. This type of approach relies on networked sensors (called “agents” from here on) to actively collect and process data, and provide key control decisions to significantly improve both the quality/relevance of the collected data and the associating decision making. The technological bottlenecks for such sensor networks stem from a lack of mathematics and algorithms to manage the systems, rather than difficulties associated with building and deploying them. Indeed, traditional sensor coordination strategies do not provide adequate solutions for this problem. Passive data collection methods (e.g., large sensor webs) can scale to large systems, but are generally not suited to highly dynamic environments, such as advanced energy systems, where crucial decisions may need to be reached quickly and locally. Approaches based on local decisions on the other hand cannot guarantee that each agent performing its task (maximize an agent objective) will lead to good network wide solution (maximize a network objective) without invoking cumbersome coordination routines. There is currently a lack of algorithms that will enable self-organization and blend the efficiency of local decision making with the system level guarantees of global decision making, particularly when the systems operate in dynamic and stochastic environments. In this work we addressed this critical gap and provided a comprehensive solution to the problem of sensor coordination to ensure the safe, reliable, and robust operation of advanced energy systems. The differentiating aspect of the proposed work is in shifting the focus

  17. Cost allocation model for distribution networks considering high penetration of distributed energy resources

    DEFF Research Database (Denmark)

    Soares, Tiago; Pereira, Fábio; Morais, Hugo

    2015-01-01

    The high penetration of distributed energy resources (DER) in distribution networks and the competitive environment of electricity markets impose the use of new approaches in several domains. The network cost allocation, traditionally used in transmission networks, should be adapted and used...... in the distribution networks considering the specifications of the connected resources. The main goal is to develop a fairer methodology trying to distribute the distribution network use costs to all players which are using the network in each period. In this paper, a model considering different type of costs (fixed......, losses, and congestion costs) is proposed comprising the use of a large set of DER, namely distributed generation (DG), demand response (DR) of direct load control type, energy storage systems (ESS), and electric vehicles with capability of discharging energy to the network, which is known as vehicle...

  18. Speciation dynamics of metals in dispersion of nanoparticles with discrete distribution of charged binding sites.

    Science.gov (United States)

    Polyakov, Pavel D; Duval, Jérôme F L

    2014-02-07

    We report a comprehensive theory to evaluate the kinetics of complex formation between metal ions and charged spherical nanoparticles. The latter consist of an ion-impermeable core surrounded by a soft shell layer characterized by a discrete axisymmetric 2D distribution of charged sites that bind metal ions. The theory explicitly integrates the conductive diffusion of metal ions from bulk solution toward the respective locations of the reactive sites within the particle shell volume. The kinetic constant k for outer-sphere nanoparticle-metal association is obtained from the sum of the contributions stemming from all reactive sites, each evaluated from the corresponding incoming flux of metal ions derived from steady-state Poisson-Nernst-Planck equations. Illustrations are provided to capture the basic intertwined impacts of particle size, overall particle charge, spatial heterogeneity in site distribution, type of particle (hard, core-shell or porous) and concentration of the background electrolyte on k. As a limit, k converges with predictions from previously reported analytical expressions derived for porous particles with low and high charge density, cases that correspond to coulombic and mean-field (smeared-out) electrostatic treatments, respectively. The conditions underlying the applicability of these latter approaches are rigorously identified in terms of (i) the extent of overlap between electric double layers around charged neighbouring sites, and (ii) the magnitude of the intraparticulate metal concentration gradient. For the first time, the proposed theory integrates the differentiated impact of the local potential around the charged binding sites amidst the overall particle field, together with that of the so-far discarded intraparticulate flux of metal ions.

  19. Current Solutions: Recent Experience in Interconnecting Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, M.

    2003-09-01

    This report catalogues selected real-world technical experiences of utilities and customers that have interconnected distributed energy assets with the electric grid. This study was initiated to assess the actual technical practices for interconnecting distributed generation and had a particular focus on the technical issues covered under the Institute of Electrical and Electronics Engineers (IEEE) 1547(TM) Standard for Interconnecting Distributed Resources With Electric Power Systems.

  20. Distributed energy store powered railguns for hypervelocity launch

    Science.gov (United States)

    Maas, Brian L.; Bauer, David P.; Marshall, Richard A.

    1993-01-01

    Highly distributed power supplies are proposed as a basis for current difficulties with hypervelocity railgun power-supply compactness. This distributed power supply configuration reduces rail-to-rail voltage behind the main armature, thereby reducing the tendency for secondary armature current formation; secondary current elimination is essential for achieving the efficiencies associated with muzzle velocity above 6 km/sec. Attention is given to analytical and experimental results for two distributed energy storage schemes.

  1. Distributed energy resources scheduling considering real-time resources forecast

    DEFF Research Database (Denmark)

    Silva, M.; Sousa, T.; Ramos, S.

    2014-01-01

    grids and considering day-ahead, hour-ahead and realtime time horizons. This method considers that energy resources are managed by a VPP which establishes contracts with their owners. The full AC power flow calculation included in the model takes into account network constraints. In this paper......, distribution function errors are used to simulate variations between time horizons, and to measure the performance of the proposed methodology. A 33-bus distribution network with large number of distributed resources is used....

  2. 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.

  3. Distributed sensor coordination for advanced energy systems

    Energy Technology Data Exchange (ETDEWEB)

    Tumer, Kagan [Oregon State Univ., Corvallis, OR (United States). School of Mechanical, Industrial and Manufacturing Engineering

    2015-03-12

    Motivation: The ability to collect key system level information is critical to the safe, efficient and reliable operation of advanced power systems. Recent advances in sensor technology have enabled some level of decision making directly at the sensor level. However, coordinating large numbers of sensors, particularly heterogeneous sensors, to achieve system level objectives such as predicting plant efficiency, reducing downtime or predicting outages requires sophisticated coordination algorithms. Indeed, a critical issue in such systems is how to ensure the interaction of a large number of heterogenous system components do not interfere with one another and lead to undesirable behavior. Objectives and Contributions: The long-term objective of this work is to provide sensor deployment, coordination and networking algorithms for large numbers of sensors to ensure the safe, reliable, and robust operation of advanced energy systems. Our two specific objectives are to: 1. Derive sensor performance metrics for heterogeneous sensor networks. 2. Demonstrate effectiveness, scalability and reconfigurability of heterogeneous sensor network in advanced power systems. The key technical contribution of this work is to push the coordination step to the design of the objective functions of the sensors, allowing networks of heterogeneous sensors to be controlled. By ensuring that the control and coordination is not specific to particular sensor hardware, this approach enables the design and operation of large heterogeneous sensor networks. In addition to the coordination coordination mechanism, this approach allows the system to be reconfigured in response to changing needs (e.g., sudden external events requiring new responses) or changing sensor network characteristics (e.g., sudden changes to plant condition). Impact: The impact of this work extends to a large class of problems relevant to the National Energy Technology Laboratory including sensor placement, heterogeneous sensor

  4. 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.

  5. 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

  6. Optimal Operation of Energy Storage in Power Transmission and Distribution

    Science.gov (United States)

    Akhavan Hejazi, Seyed Hossein

    In this thesis, we investigate optimal operation of energy storage units in power transmission and distribution grids. At transmission level, we investigate the problem where an investor-owned independently-operated energy storage system seeks to offer energy and ancillary services in the day-ahead and real-time markets. We specifically consider the case where a significant portion of the power generated in the grid is from renewable energy resources and there exists significant uncertainty in system operation. In this regard, we formulate a stochastic programming framework to choose optimal energy and reserve bids for the storage units that takes into account the fluctuating nature of the market prices due to the randomness in the renewable power generation availability. At distribution level, we develop a comprehensive data set to model various stochastic factors on power distribution networks, with focus on networks that have high penetration of electric vehicle charging load and distributed renewable generation. Furthermore, we develop a data-driven stochastic model for energy storage operation at distribution level, where the distribution of nodal voltage and line power flow are modelled as stochastic functions of the energy storage unit's charge and discharge schedules. In particular, we develop new closed-form stochastic models for such key operational parameters in the system. Our approach is analytical and allows formulating tractable optimization problems. Yet, it does not involve any restricting assumption on the distribution of random parameters, hence, it results in accurate modeling of uncertainties. By considering the specific characteristics of random variables, such as their statistical dependencies and often irregularly-shaped probability distributions, we propose a non-parametric chance-constrained optimization approach to operate and plan energy storage units in power distribution girds. In the proposed stochastic optimization, we consider

  7. 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...

  8. Influence of carbamazepin and diclofenac on the radio-T3/T4-distribution and the maximal binding capacity of thyroid hormone binding proteins

    International Nuclear Information System (INIS)

    Sternad, H.; Albrecher, B.; Langsteger, W.; Eber, O.

    1993-01-01

    Marked changes in plasma thyroid function parameters due to medication have been described in literature. We, therefore, studied the influence of routine administration of carbamazepine and diclofenac upon the radio T3/T4 distribution to specific thyroid transport proteins as well as their maximal binding capacity (MBC) for T4. Both drugs have been found to lead to changes in T3 and T4 distribution but not to any influence upon MBC. The parameters of thyroid function mostly revealed reduced FT3 and FT4 values while bTSH was affected only by carbamazepine administration. (authors)

  9. Energy efficiency analysis of reconfigured distribution system for practical loads

    Directory of Open Access Journals (Sweden)

    Pawan Kumar

    2016-09-01

    Full Text Available In deregulated rate structure, the performance evaluation of distribution system for energy efficiency includes; loss minimization, improved power quality, loadability limit, reliability and availability of supply. Energy efficiency changes with the variation in loading pattern and the load behaviour. Further, the nature of load at each node is not explicitly of any one type rather their characteristics depend upon the node voltages. In most cases, load is assumed to be constant power (real and reactive. In this paper voltage dependent practical loads are represented with composite load model and the energy efficiency performance of distribution system for practical loads is evaluated in different configurations of 33-node system.

  10. Study of absorbed dose distribution to high energy electron beams

    International Nuclear Information System (INIS)

    Cecatti, E.R.

    1983-01-01

    The depth absorbed dose distribution by electron beams was studied. The influence of the beam energy, the energy spread, field size and design characteristics of the accelerator was relieved. Three accelerators with different scattering and collimation systems were studied leading todifferent depth dose distributions. A theoretical model was constructed in order to explain the increase in the depth dose in the build-up region with the increase of the energy. The model utilizes a three-dimensional formalism based on the Fermi-Eyges multiple scattering theory, with the introduction of modifications that takes into account the criation of secondary electrons. (Author) [pt

  11. An integrated economic and distributional analysis of energy policies

    International Nuclear Information System (INIS)

    Labandeira, Xavier; Labeaga, Jose M.; Rodriguez, Miguel

    2009-01-01

    Most public policies, particularly those in the energy sphere, have not only efficiency but also distributional effects. However, there is a trade-off between modelling approaches suitable for calculating those impacts on the economy. For the former most of the studies have been conducted with general equilibrium models, whereas partial equilibrium models represent the main approach for distributional analysis. This paper proposes a methodology to simultaneously carry out an analysis of the distributional and efficiency consequences of changes in energy taxation. In order to do so, we have integrated a microeconomic household demand model and a computable general equilibrium model for the Spanish economy. We illustrate the advantages of this approach by simulating a revenue-neutral reform in Spanish indirect taxation, with a large increase of energy taxes that serve an environmental purpose. The results show that the reforms bring about significant efficiency and distributional effects, in some cases counterintuitive, and demonstrate the academic and social utility of this approximation. (author)

  12. An integrated economic and distributional analysis of energy policies

    Energy Technology Data Exchange (ETDEWEB)

    Labandeira, Xavier [Facultade de CC. Economicas, University of Vigo, 36310 Vigo (Spain); Labeaga, Jose M. [Instituto de Estudios Fiscales, Avda. Cardenal Herrera Oria 378, 28035 Madrid (Spain); Rodriguez, Miguel [Facultade de CC. Empresariais e Turismo, University of Vigo, 32004 Ourense (Spain)

    2009-12-15

    Most public policies, particularly those in the energy sphere, have not only efficiency but also distributional effects. However, there is a trade-off between modelling approaches suitable for calculating those impacts on the economy. For the former most of the studies have been conducted with general equilibrium models, whereas partial equilibrium models represent the main approach for distributional analysis. This paper proposes a methodology to simultaneously carry out an analysis of the distributional and efficiency consequences of changes in energy taxation. In order to do so, we have integrated a microeconomic household demand model and a computable general equilibrium model for the Spanish economy. We illustrate the advantages of this approach by simulating a revenue-neutral reform in Spanish indirect taxation, with a large increase of energy taxes that serve an environmental purpose. The results show that the reforms bring about significant efficiency and distributional effects, in some cases counterintuitive, and demonstrate the academic and social utility of this approximation. (author)

  13. Free energy distribution function of a random Ising ferromagnet

    International Nuclear Information System (INIS)

    Dotsenko, Victor; Klumov, Boris

    2012-01-01

    We study the free energy distribution function of a weakly disordered Ising ferromagnet in terms of the D-dimensional random temperature Ginzburg–Landau Hamiltonian. It is shown that besides the usual Gaussian 'body' this distribution function exhibits non-Gaussian tails both in the paramagnetic and in the ferromagnetic phases. Explicit asymptotic expressions for these tails are derived. It is demonstrated that the tails are strongly asymmetric: the left tail (for large negative values of the free energy) is much slower than the right one (for large positive values of the free energy). It is argued that at the critical point the free energy of the random Ising ferromagnet in dimensions D < 4 is described by a non-trivial universal distribution function which is non-self-averaging

  14. The distribution of iron between the metal-binding sites of transferrin human serum.

    Science.gov (United States)

    Williams, J; Moreton, K

    1980-02-01

    The Makey & Seal [(1976) Biochim. Biophys. Acta 453, 250--256] method of polyacrylamide-gel electrophoresis in buffer containing 6 M-urea was used to determine the distribution of iron between the N-terminal and C-terminal iron-binding sites of transferrin in human serum. In fresh serum the two sites are unequally occupied; there is preferential occupation of the N-terminal site. On incubation of the serum at 37 degrees C the preference of iron for the N-terminal site becomes more marked. On storage of serum at -15 degrees C the iron distribution changes so that there is a marked preference for the C-terminal site. Dialysis of serum against buffer at pH 7.4 also causes iron to be bound much more strongly by the C-terminal than by the N-terminal site. The original preference for the N-terminal site can be resroted to the dialysed serum by addition of the diffusible fraction.

  15. Energy efficiency optimization in distribution transformers considering Spanish distribution regulation policy

    International Nuclear Information System (INIS)

    Pezzini, Paola; Gomis-Bellmunt, Oriol; Frau-Valenti, Joan; Sudria-Andreu, Antoni

    2010-01-01

    In transmission and distribution systems, the high number of installed transformers, a loss source in networks, suggests a good potential for energy savings. This paper presents how the Spanish Distribution regulation policy, Royal Decree 222/2008, affects the overall energy efficiency in distribution transformers. The objective of a utility is the maximization of the benefit, and in case of failures, to install a chosen transformer in order to maximize the profit. Here, a novel method to optimize energy efficiency, considering the constraints set by the Spanish Distribution regulation policy, is presented; its aim is to achieve the objectives of the utility when installing new transformers. The overall energy efficiency increase is a clear result that can help in meeting the requirements of European environmental plans, such as the '20-20-20' action plan.

  16. Energy efficiency optimization in distribution transformers considering Spanish distribution regulation policy

    Energy Technology Data Exchange (ETDEWEB)

    Pezzini, Paola [Centre d' Innovacio en Convertidors Estatics i Accionaments (CITCEA-UPC), E.T.S. Enginyeria Industrial Barcelona, Universitat Politecnica Catalunya, Diagonal, 647, Pl. 2, 08028 Barcelona (Spain); Gomis-Bellmunt, Oriol; Sudria-Andreu, Antoni [Centre d' Innovacio en Convertidors Estatics i Accionaments (CITCEA-UPC), E.T.S. Enginyeria Industrial Barcelona, Universitat Politecnica Catalunya, Diagonal, 647, Pl. 2, 08028 Barcelona (Spain); IREC Catalonia Institute for Energy Research, Josep Pla, B2, Pl. Baixa, 08019 Barcelona (Spain); Frau-Valenti, Joan [ENDESA, Carrer Joan Maragall, 16 07006 Palma (Spain)

    2010-12-15

    In transmission and distribution systems, the high number of installed transformers, a loss source in networks, suggests a good potential for energy savings. This paper presents how the Spanish Distribution regulation policy, Royal Decree 222/2008, affects the overall energy efficiency in distribution transformers. The objective of a utility is the maximization of the benefit, and in case of failures, to install a chosen transformer in order to maximize the profit. Here, a novel method to optimize energy efficiency, considering the constraints set by the Spanish Distribution regulation policy, is presented; its aim is to achieve the objectives of the utility when installing new transformers. The overall energy efficiency increase is a clear result that can help in meeting the requirements of European environmental plans, such as the '20-20-20' action plan. (author)

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Parallel Harmony Search Based Distributed Energy Resource Optimization

    Energy Technology Data Exchange (ETDEWEB)

    Ceylan, Oguzhan [ORNL; Liu, Guodong [ORNL; Tomsovic, Kevin [University of Tennessee, Knoxville (UTK)

    2015-01-01

    This paper presents a harmony search based parallel optimization algorithm to minimize voltage deviations in three phase unbalanced electrical distribution systems and to maximize active power outputs of distributed energy resources (DR). The main contribution is to reduce the adverse impacts on voltage profile during a day as photovoltaics (PVs) output or electrical vehicles (EVs) charging changes throughout a day. The IEEE 123- bus distribution test system is modified by adding DRs and EVs under different load profiles. The simulation results show that by using parallel computing techniques, heuristic methods may be used as an alternative optimization tool in electrical power distribution systems operation.

  3. Taxonomy for Evaluation of Distributed Control Strategies for Distributed Energy Resources

    DEFF Research Database (Denmark)

    Han, Xue; Heussen, Kai; Gehrke, Oliver

    2017-01-01

    Distributed control strategies applied to power distribution control problems are meant to offer robust and scalable integration of distributed energy resources (DER). However, the term “distributed control” is often loosely applied to a variety of very different control strategies. In particular....... For such comparison, a classification is required that is consistent across the different aspects mentioned above. This paper develops systematic categories of control strategies that accounts for communication, control and physical distribution aspects of the problem, and provides a set of criteria that can...

  4. Empirical analysis for Distributed Energy Resources' impact on future distribution network

    DEFF Research Database (Denmark)

    Han, Xue; Sandels, Claes; Zhu, Kun

    2012-01-01

    There has been a large body of statements claiming that the large scale deployment of Distributed Energy Resources (DERs) will eventually reshape the future distribution grid operation in various ways. Thus, it is interesting to introduce a platform to interpret to what extent the power system...... operation will be alternated. In this paper, quantitative results in terms of how the future distribution grid will be changed by the deployment of distributed generation, active demand and electric vehicles, are presented. The analysis is based on the conditions for both a radial and a meshed distribution...... network. The input parameters are based on the current and envisioned DER deployment scenarios proposed for Sweden....

  5. 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.

  6. 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

  7. Fast Reliability Assessing Method for Distribution Network with Distributed Renewable Energy Generation

    Science.gov (United States)

    Chen, Fan; Huang, Shaoxiong; Ding, Jinjin; Ding, Jinjin; Gao, Bo; Xie, Yuguang; Wang, Xiaoming

    2018-01-01

    This paper proposes a fast reliability assessing method for distribution grid with distributed renewable energy generation. First, the Weibull distribution and the Beta distribution are used to describe the probability distribution characteristics of wind speed and solar irradiance respectively, and the models of wind farm, solar park and local load are built for reliability assessment. Then based on power system production cost simulation probability discretization and linearization power flow, a optimal power flow objected with minimum cost of conventional power generation is to be resolved. Thus a reliability assessment for distribution grid is implemented fast and accurately. The Loss Of Load Probability (LOLP) and Expected Energy Not Supplied (EENS) are selected as the reliability index, a simulation for IEEE RBTS BUS6 system in MATLAB indicates that the fast reliability assessing method calculates the reliability index much faster with the accuracy ensured when compared with Monte Carlo method.

  8. 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.

  9. 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

  10. Design and Realization of Online Monitoring System of Distributed New Energy and Renewable Energy

    Science.gov (United States)

    Tang, Yanfen; Zhou, Tao; Li, Mengwen; Zheng, Guotai; Li, Hao

    2018-01-01

    Aimed at difficult centralized monitoring and management of current distributed new energy and renewable energy generation projects due to great varieties, different communication protocols and large-scale difference, this paper designs a online monitoring system of new energy and renewable energy characterized by distributed deployment, tailorable functions, extendible applications and fault self-healing performance. This system is designed based on international general standard for grid information data model, formulates unified data acquisition and transmission standard for different types of new energy and renewable energy generation projects, and can realize unified data acquisition and real-time monitoring of new energy and renewable energy generation projects, such as solar energy, wind power, biomass energy, etc. within its jurisdiction. This system has applied in Beijing. At present, 576 projects are connected to the system. Good effect is achieved and stability and reliability of the system have been validated.

  11. Transition to distributed energy generation in Finland: Prospects and barriers

    International Nuclear Information System (INIS)

    Ruggiero, Salvatore; Varho, Vilja; Rikkonen, Pasi

    2015-01-01

    Small-scale distributed energy generation is expected to play an important role in helping Finland increase its energy self-sufficiency. However, the overall strategy to date for promoting distributed energy remains unclear. It is not yet well understood which factors promote the growth of the distributed energy sector and what barriers need to be removed. In this article we present the results of a questionnaire directed at a panel of 26 experts from the distributed energy value chain and 15 semi-structured interviews with industry and non-industry representatives. We investigated, from a sociotechnical transition perspective, the possibilities and challenges of the transition to distributed energy in Finland through 2025. The results show that a shift to a prosperous future for distributed energy is possible if permit procedures, ease of grid connection, and taxation laws are improved in the electricity sector and new business concepts are introduced in the heat sector. In contrast to other European countries, the transition in Finland is expected to take place through a market-based approach favoring investment-focused measures. We conclude that incentive-based schemes alone, whatever they may be, will be insufficient to create significant growth in Finland without institutional change, removal of barriers, and the engagement of key actors. - Highlights: • We examine the possibilities and challenges of the transition to DE in Finland. • Technological niches are emerging both in the heat and electricity sector. • Business model innovation is evident only in the electricity sector. • Removing barriers and developing new business models will accelerate the transition.

  12. 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.

  13. 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

  14. 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)

  15. 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

  16. 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.

  17. 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

  18. In vitro membrane binding and protein binding (IAM MB/PB technology to estimate in vivo distribution: applications in early drug discovery

    Directory of Open Access Journals (Sweden)

    Klara Livia Valko

    2017-03-01

    Full Text Available The drug discovery process can be accelerated by chromatographic profiling of the analogs to model in vivo distribution and the major non-specific binding. A balanced potency and chromatographically determined membrane and protein binding (IAM MB/PB data enable selecting drug discovery compounds for further analysis that have the highest probability to show the desired in vivo distribution behavior for efficacy and reduced chance for toxicity. Although the basic principles of the technology have already appeared in numerous publications, the lack of standardized procedures limited its widespread applications especially in academia and small drug discovery biotech companies. In this paper, the standardized procedures are described that has been trademarked as Regis IAM MB/PB Technology®. Comparison between the Drug Efficiency Index (DEI=pIC50-logVdu+2 and generally used Ligand Lipophilicity Efficiency (LLE has been made, demonstrating the advantage of measured IAM and HSA binding over calculated log P. The power of the proposed chromatographic technology is demonstrated using the data of marketed drugs.

  19. 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.

  20. (+)- and (-)-N-allylnormetazocine binding sites in mouse brain: in vitro and in vivo characterization and regional distribution

    International Nuclear Information System (INIS)

    Compton, D.R.; Bagley, R.B.; Katzen, J.S.; Martin, B.R.

    1987-01-01

    In vivo and in vitro binding studies, both in whole brain and in selected areas, indicate that non-identical (+)- and (-)-NANM sites exist in the mouse brain, and each exhibits a different regional distribution. The in vivo binding of (+)- 3 H-NANM was found to be saturable at pharmacologically relevant doses, and represents a relatively small (10 - 22%) portion of total brain (+)- 3 H-NANM concentrations. The in vivo binding of (+)- 3 H-NANM was selectively displaced by (+)-NANM and PCP, and more sensitive to haloperidol and (+)-ketocyclazocine than the (-)- 3 H-NANM site. The in vivo binding of (-)- 3 H-NANM was selectively displaced by (-)-NANM, and more sensitive to naloxone and (-) ketocyclazocine than the (+)- 3 H-NANM site, and insensitive to PCP. This study indicates that the investigation of NANM binding sites is possible using in vivo binding techniques, and that each isomer apparently binds, in the mouse brain, to a single class of distinct sites. 32 references, 4 figures, 2 tables

  1. Study on the distribution of organic carbon in soil fractions and its reaction potential of binding the pesticides

    Science.gov (United States)

    Chowdhury, Ashim

    2010-05-01

    STUDY ON THE DISTRIBUTION OF ORGANIC CARBON IN SOIL FRACTIONS AND ITS REACTION POTENTIAL OF BINDING THE PESTICIDES **SUMITRA ROY1, SANKHAJIT ROY1, *ASHIM CHOWDHURY2, SASWATI PRADHAN2 and PETER BURAUEL3 1Department of Agricultural Chemicals, Bidhan Chandra Krishi Viswavidyalay, Mohanpur, West Bengal, India. 2Department of Agricultural Chemistry and Soil Science, University of Calcutta, West Bengal, India. 3Institute of Chemical Dynamics & Geosphere, FZ-Juelich, Germany. *Correspondence: ashimkly@hotmail.com **Research work carried out as DAAD Sandwich research fellow at FZ- Juelich, Germany Soil is the ultimate sink of all selectively applied pesticides. In addition to the basic physicochemical data of an active ingredient, the fate of the various compounds is largely determined by the type of application. Finally, pesticide and their metabolites, as well as structural elements, remain in the native carbon reserves of the soil or are sorbed & fixed to clay minerals and clay- humus complexes. Soil organic matter (SOM) and the soil microbial community are the crucial components which regulate soil processes and contribute towards the stability of the soil ecosystem. It is an energy source for biological mineralization processes, functions as a buffer and participates in chemical reaction. Knowledge is essential to understand the extent to which the SOM influences the mobilization and immobilization processes of foreign substance in soil and the substance transport and pollutant decomposition in soil. The freshly incorporated organic matter undergoes mineralization and the non mineralized carbon fraction is of special relevance with respect to soil stability in general and decisive for the fate and particular the persistence of xenobiotics in soil. The biological and physicochemical interactions establishing equilibrium between the organic matter bound, fixed or complexed to the soil matrix and that dissolve in the soil solution must be understood in detail to realize

  2. 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

  3. The broadband spectral energy distributions of SDSS blazars

    Science.gov (United States)

    Li, Huai-Zhen; Chen, Luo-En; Jiang, Yun-Guo; Yi, Ting-Feng

    2015-07-01

    We compiled the radio, optical and X-ray data of blazars from the Sloan Digital Sky Survey database, and presented the distribution of luminosities and broadband spectral indices. The distribution of luminosities shows that the averaged luminosity of flat spectrum radio quasars (FSRQs) is larger than that of BL Lacertae (BL Lac) objects. On the other hand, the broadband spectral energy distribution reveals that FSRQs and low energy peaked BL Lac objects have similar spectral properties, but high energy peaked BL Lac objects have a distinct spectral property. This may be due to the fact that different subclasses of blazars have different intrinsic environments and are at different cooling levels. Even so, a unified scheme is also revealed from the color-color diagram, which hints that there are similar physical processes operating in all objects under a range of intrinsic physical conditions or beaming parameters. Supported by the National Natural Science Foundation of China.

  4. Energy distribution of nanoflares in the quiet solar corona

    Science.gov (United States)

    Ulyanov, Artyom

    2012-07-01

    We present a detailed statistical analysis of flare-like events in low layer of solar corona detected with TESIS instrument onboard CORONAS-PHOTON satellite in 171 {Å} during high-cadence (5 sec) time-series. The estimated thermal energies of these small events amount to 10^{23} - 10^{26} erg. According to modern classification flare-like events with such energies are usually referred to as nanoflares. The big number of registered events (above 2000) allowed us to obtain precise distributions of geometric and physical parameters of nanoflares, the most intriguing being energy distribution. Following Aschwanden et al. (2000) and other authors we approximated the calculated energy distribution with a single power law slope: N(E)dE ˜ N^{-α}dE. The power law index was derived to be α = 2.4 ± 0.2, which is very close to the value reported by Krucker & Benz (1998): α ≈ 2.3 - 2.4. The total energy input from registered events constitute about 10^4 erg \\cdot cm^{-2} \\cdot s^{-1}, which is well beyond net losses in quiet corona (3 \\cdot 10^5 erg \\cdot cm^{-2} \\cdot s^{-1}). However, the value of α > 2 indicates that nanoflares with lower energies dominate over nanoflares with bigger energies and could contribute considerably to quiet corona heating.

  5. High-energy tail distributions and resonant wave particle interaction

    Science.gov (United States)

    Leubner, M. P.

    1983-01-01

    High-energy tail distributions (k distributions) are used as an alternative to a bi-Lorentzian distribution to study the influence of energetic protons on the right- and left-hand cyclotron modes in a hot two-temperature plasma. Although the parameters are chosen to be in a range appropriate to solar wind or magnetospheric configurations, the results apply not only to specific space plasmas. The presence of energetic particles significantly alters the behavior of the electromagnetic ion cyclotron modes, leading to a wide range of unstable frequencies and increased growth rates. From the strongly enhanced growth rates it can be concluded that high-energy tail distributions should not show major temperature anisotropies, which is consistent with observations.

  6. 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.

  7. Poor energy poor: Energy saving obligations, distributional effects, and the malfunction of the priority group

    International Nuclear Information System (INIS)

    Moser, Simon

    2013-01-01

    The European Union’s Energy Efficiency Directive forces the Member States to install energy efficiency obligation schemes. In a first step, this paper identifies the distributional effects caused by this policy instrument which occur when energy efficiency measures are implemented (phase of delivery) and when its costs are passed on to the society (phase of financing). In the phase of delivery, suppliers prefer to implement measures at the property of those customers which enable them to minimise their costs, i.e. enterprises with large energy savings potentials and high-income households who can contribute a greater share of the costs. In the phase of financing, distributional effects occur when the costs of the scheme are passed on from the obliged suppliers to their customers, primarily affecting less competitive customers, i.e. households and small enterprises. In the British scheme, the so-called priority group was installed in order to decrease distributional effects and to support energy poor households. In a second step, this paper evaluates approaches to reduce energy poverty and indicates ineffectiveness, high transaction costs and incoherency with the aims of the obligation scheme. Alternative approaches to tackle energy poverty are briefly described. - Highlights: • The paper discusses distributional effects of energy efficiency obligations. • Significant distributional effects occur when measures are implemented. • Significant distributional effects occur when costs are passed on to the customers. • Suppliers face problems to identify energy poor households. • The priority group contradicts the scheme’s intention of cost minimisation

  8. Differences in human skin between the epidermal growth factor receptor distribution detected by EGF binding and monoclonal antibody recognition

    DEFF Research Database (Denmark)

    Green, M R; Couchman, J R

    1985-01-01

    , the eccrine sweat glands, capillary system, and the hair follicle outer root sheath, generally similar in pattern to that previously reported for full-thickness rat skin and human epidermis. The same areas also bound EGF-R1 but in addition the monoclonal antibody recognized a cone of melanin containing......Two methods have been used to examine epidermal growth factor (EGF) receptor distribution in human scalp and foreskin. The first employed [125I]EGF viable explants and autoradiography to determine the EGF binding pattern while the second used a monoclonal antibody to the human EGF receptor to map...... whether EGF-R1 could recognize molecules unrelated to the EGF receptor, the EGF binding and EGF-R1 recognition profiles were compared on cultures of SVK14 cells, a SV40 transformed human keratinocyte cell line. EGF binding and EGF-R1 monoclonal antibody distribution on these cells was found to be similar...

  9. Distributed Electrical Energy Systems: Needs, Concepts, Approaches and Vision

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yingchen [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zhang, Jun [University of Denver; Gao, Wenzhong [University of Denver; Zheng, Xinhu [University of Minnesota; Yang, Liuqing [Colorado State University; Hao, Jun [University of Denver; Dai, Xiaoxiao [University of Denver

    2017-09-01

    Intelligent distributed electrical energy systems (IDEES) are featured by vast system components, diversifled component types, and difficulties in operation and management, which results in that the traditional centralized power system management approach no longer flts the operation. Thus, it is believed that the blockchain technology is one of the important feasible technical paths for building future large-scale distributed electrical energy systems. An IDEES is inherently with both social and technical characteristics, as a result, a distributed electrical energy system needs to be divided into multiple layers, and at each layer, a blockchain is utilized to model and manage its logic and physical functionalities. The blockchains at difierent layers coordinate with each other and achieve successful operation of the IDEES. Speciflcally, the multi-layer blockchains, named 'blockchain group', consist of distributed data access and service blockchain, intelligent property management blockchain, power system analysis blockchain, intelligent contract operation blockchain, and intelligent electricity trading blockchain. It is expected that the blockchain group can be self-organized into a complex, autonomous and distributed IDEES. In this complex system, frequent and in-depth interactions and computing will derive intelligence, and it is expected that such intelligence can bring stable, reliable and efficient electrical energy production, transmission and consumption.

  10. A review on distributed energy resources and MicroGrid

    Energy Technology Data Exchange (ETDEWEB)

    Jiayi, Huang; Chuanwen, Jiang; Rong, Xu [Department of Electrical Engineering, Shanghai Jiaotong University, Huashan Road 1954, Shanghai 200030 (China)

    2008-12-15

    The distributed energy resources (DER) comprise several technologies, such as diesel engines, micro turbines, fuel cells, photovoltaic, small wind turbines, etc. The coordinated operation and control of DER together with controllable loads and storage devices, such as flywheels, energy capacitors and batteries are central to the concept of MicroGrid (MG). MG can operate interconnected to the main distribution grid, or in an islanded mode. This paper reviews the researches and studies on MG technology. The operation of MG and the MG in the market environment are also described in the paper. (author)

  11. 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).

  12. Power Electronics Control of Wind Energy in Distributed Power System

    DEFF Research Database (Denmark)

    Iov, Florin; Ciobotaru, Mihai; Blaabjerg, Frede

    2008-01-01

    is to change the electrical power production sources from the conventional, fossil (and short term) based energy sources to renewable energy resources. The other is to use high efficient power electronics in power generation, power transmission/distribution and end-user application. This paper discuss the most...... emerging renewable energy sources, wind energy, which by means of power electronics are changing from being a minor energy source to be acting as an important power source in the energy system. Power electronics is the enabling technology and the presentation will cover the development in wind turbine...... technology from kW to MW, discuss which power electronic solutions are most feasible and used today....

  13. Distribution effects of the renewable energies act; Verteilungswirkungen des EEG

    Energy Technology Data Exchange (ETDEWEB)

    Bardt, Hubertus; Niehues, Judith [Institut der deutschen Wirtschaft Koeln, Koeln (Germany)

    2013-09-15

    The Renewal Energies Act has so far been one of the cornerstones of the energy revolution. As a result of the Act the production of electricity from renewable sources has been considerably increased. As the most expensive forms of renewable energies have grown fastest, average costs have not shrunk but have risen significantly. The ongoing growth led to increasing subsidies for renewable energies and growing costs for electricity consumers in business and private households. It would be insufficient to look at absolute cost developments only, as distribution effects may be critical. As electricity consumption only slightly depends on household income, higher income leads to lower significance of electricity costs. Therefore, low income households bear a relatively higher burden of costs for renewable energies. Furthermore, wealthy households could benefit from the subsidies as they can invest in renewable energy systems.

  14. Study and Analysis of an Intelligent Microgrid Energy Management Solution with Distributed Energy Sources

    Directory of Open Access Journals (Sweden)

    Swaminathan Ganesan

    2017-09-01

    Full Text Available In this paper, a robust energy management solution which will facilitate the optimum and economic control of energy flows throughout a microgrid network is proposed. The increased penetration of renewable energy sources is highly intermittent in nature; the proposed solution demonstrates highly efficient energy management. This study enables precise management of power flows by forecasting of renewable energy generation, estimating the availability of energy at storage batteries, and invoking the appropriate mode of operation, based on the load demand to achieve efficient and economic operation. The predefined mode of operation is derived out of an expert rule set and schedules the load and distributed energy sources along with utility grid.

  15. Distributed late-binding micro-scheduling and data caching for data-intensive workflows

    International Nuclear Information System (INIS)

    Delgado Peris, A.

    2015-01-01

    Today's world is flooded with vast amounts of digital information coming from innumerable sources. Moreover, it seems clear that this trend will only intensify in the future. Industry, society and remarkably science are not indifferent to this fact. On the contrary, they are struggling to get the most out of this data, which means that they need to capture, transfer, store and process it in a timely and efficient manner, using a wide range of computational resources. And this task is not always simple. A very representative example of the challenges posed by the management and processing of large quantities of data is that of the Large Hadron Collider experiments, which handle tens of petabytes of physics information every year. Based on the experience of one of these collaborations, we have studied the main issues involved in the management of huge volumes of data and in the completion of sizeable workflows that consume it. In this context, we have developed a general-purpose architecture for the scheduling and execution of workflows with heavy data requirements: the Task Queue. This new system builds on the late-binding overlay model, which has helped experiments to successfully overcome the problems associated to the heterogeneity and complexity of large computational grids. Our proposal introduces several enhancements to the existing systems. The execution agents of the Task Queue architecture share a Distributed Hash Table (DHT) and perform job matching and assignment cooperatively. In this way, scalability problems of centralized matching algorithms are avoided and workflow execution times are improved. Scalability makes fine-grained micro-scheduling possible and enables new functionalities, like the implementation of a distributed data cache on the execution nodes and the integration of data location information in the scheduling decisions...(Author)

  16. Considerations concerning the definition and distribution of gravitational energy

    International Nuclear Information System (INIS)

    Gottlieb, I.; Ionescu-Pallas, N.

    1986-01-01

    In this paper the author reviews Einstein's gravitational field equations in a covariant form in a flat space-time. Several equations are examined for gravitational energy distribution. For a single pointlike gravitational source at rest, of mass, M/sub o/, they obtain E = M/sub o/c/sup 2/. For the case of Cartesian coordinates, agreement is obtained with Landau-Fock formulation of gravitational energy

  17. What do we learn from transverse energy distributions?

    International Nuclear Information System (INIS)

    Baym, G.; Friedman, G.; Heiselberg, H.

    1990-01-01

    Transverse energy measurements provide a wealth of information on the physics of ultrarelativistic heavy-ion collisions. To begin with they tell one the degree to which the colliding nuclei transfer energy and stop each other. With information about the space-time dynamics of the collisions, transverse energy data enables one to estimate the evolving energy density in the collision volume, a quantity needed to assess the likelihood of quark-gluon plasma formation. Furthermore, since the transverse energy distribution is to a large extent determined by the geometry of the collision, transverse energy is a useful indicator of centrality of collisions. It also provides considerable evidence for the rescattering of secondaries in the medium. Finally, fluctuations in the tails of the transverse energy distributions are an important probe of the independence of or possible coherence among the nucleon-nucleon subcollisions that constitute the first stage of heavy-ion collisions. Since the experimental talks in this workshop have done a rather complete job of presenting the transverse energy data from both BNL and CERN, the focus, as the authors discuss these topics in turn, will be on the theoretical interpretation of the data

  18. Distributed Energy Resources Interconnection Systems: Technology Review and Research Needs

    Energy Technology Data Exchange (ETDEWEB)

    Friedman, N. R.

    2002-09-01

    Interconnecting distributed energy resources (DER) to the electric utility grid (or Area Electric Power System, Area EPS) involves system engineering, safety, and reliability considerations. This report documents US DOE Distribution and Interconnection R&D (formerly Distributed Power Program) activities, furthering the development and safe and reliable integration of DER interconnected with our nation's electric power systems. The key to that is system integration and technology development of the interconnection devices that perform the functions necessary to maintain the safety, power quality, and reliability of the EPS when DER are connected to it.

  19. 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

  20. 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.

  1. Effects of distributing wind energy generation over Europe

    Energy Technology Data Exchange (ETDEWEB)

    Giebel, G [Risoe National Lab., Wind Energy and Atmospheric Physics Dept., Roskilde (Denmark)

    1999-03-01

    Using data from 60 meteorological stations distributed all over Europe in conjunction with the National Grid Model (NGM) from the Rutherford Appleton Laboratory, the effects of the large-scale distribution of wind energy generation are studied. In some regions of Europe, wind energy already covers a significant proportion of the electricity demand. But the intermittence of the wind resource is always a limiting factor when penetration levels are high. Studies for single countries have shown that distributing the generation over a large area reduces the variability of the output and hence makes wind energy more appealing to utilities, since the stability requirement of the network are easier to fulfil. The data are analysed in terms of absolute highs and lows, temporal and spatial correlations. To assess the financial benefits, the NGM is used to evaluate the match of electricity demand and generation as well as the possibel savings of fossil fuel in an electricity grid incorporating various capacities of wind energy generation. To assess the value of wind energy on a trans-national scale, the European plant mix is modelled, and the NGM is used to simulate the scheduling of these plants in the presence of different penetrations of wind energy. (au) EU-JOULE-3. 11 refs.

  2. Energy and enthalpy distribution functions for a few physical systems.

    Science.gov (United States)

    Wu, K L; Wei, J H; Lai, S K; Okabe, Y

    2007-08-02

    The present work is devoted to extracting the energy or enthalpy distribution function of a physical system from the moments of the distribution using the maximum entropy method. This distribution theory has the salient traits that it utilizes only the experimental thermodynamic data. The calculated distribution functions provide invaluable insight into the state or phase behavior of the physical systems under study. As concrete evidence, we demonstrate the elegance of the distribution theory by studying first a test case of a two-dimensional six-state Potts model for which simulation results are available for comparison, then the biphasic behavior of the binary alloy Na-K whose excess heat capacity, experimentally observed to fall in a narrow temperature range, has yet to be clarified theoretically, and finally, the thermally induced state behavior of a collection of 16 proteins.

  3. Effects of fissioning nuclei distributions on fragment mass distributions for high energy fission

    Directory of Open Access Journals (Sweden)

    Rossi P C R

    2012-02-01

    Full Text Available We study the effects of fissioning nuclei mass- and energy-distributions on the formation of fragments for fission induced by high energy probes. A Monte Carlo code called CRISP was used for obtaining mass distributions and spectra of the fissioning nuclei for reactions induced by 660 MeV protons on 241Am and on 239Np, by 500 MeV protons on 208Pb, and by Bremsstrahlung photons with end-point energies at 50 MeV and 3500 MeV on 238U. The results show that even at high excitation energies, asymmetric fission may still contribute significantly to the fission cross section of actinide nuclei, while it is the dominante mode in the case of lead. However, more precise data for high energy fission on actinide are necessary in order to allow definite conclusions.

  4. Exploring Distributed Energy Alternatives to Electrical Distribution Grid Expansion in Souhern California Edison Service Territory

    Energy Technology Data Exchange (ETDEWEB)

    Stovall, Therese K [ORNL; Kingston, Tim [Gas Technology Institute

    2005-12-01

    Distributed energy (DE) technologies have received much attention for the energy savings and electric power reliability assurances that may be achieved by their widespread adoption. Fueling the attention have been the desires to globally reduce greenhouse gas emissions and concern about easing power transmission and distribution system capacity limitations and congestion. However, these benefits may come at a cost to the electric utility companies in terms of lost revenue and concerns with interconnection on the distribution system. This study assesses the costs and benefits of DE to both consumers and distribution utilities and expands upon a precursory study done with Detroit Edison (DTE)1, by evaluating the combined impact of DE, energy-efficiency, photovoltaics (a use of solar energy), and demand response that will shape the grid of the future. This study was funded by the U.S. Department of Energy (DOE), Gas Research Institute (GRI), American Electric Power (AEP), and Gas Technology Institute's (GTI) Distributed Energy Collaborative Program (DECP). It focuses on two real Southern California Edison (SCE) circuits, a 13 MW suburban circuit fictitiously named Justice on the Lincoln substation, and an 8 MW rural circuit fictitiously named Prosper on the Washington Substation. The primary objectives of the study were threefold: (1) Evaluate the potential for using advanced energy technologies, including DE, energy-efficiency (EE), demand response, electricity storage, and photovoltaics (PV), to reshape electric load curves by reducing peak demand, for real circuits. (2) Investigate the potential impact on guiding technology deployment and managing operation in a way that benefits both utilities and their customers by: (a) Improving grid load factor for utilities; (b) Reducing energy costs for customers; and (c) Optimizing electric demand growth. (3) Demonstrate benefits by reporting on a recently installed advanced energy system at a utility customer site

  5. Energy distribution of a magnetic stringy black hole

    International Nuclear Information System (INIS)

    Radinschi, Irina

    2004-01-01

    In this paper we calculate the energy distribution of a magnetic stringy black hole solution in the Landau and Lifshitz and Weinberg prescriptions. It is well-known that a main property of the low energy theory is that there are two different frames in which the features of the space-time may look very different. These two frames are the Einstein frame and the string frame. We choose the string frame to carry out the calculations. We study the dependence of the energy associated with the magnetic stringy black hole solution on its mass M and charge Q. (authors)

  6. Visualizing double-stranded RNA distribution and dynamics in living cells by dsRNA binding-dependent fluorescence complementation

    International Nuclear Information System (INIS)

    Cheng, Xiaofei; Deng, Ping; Cui, Hongguang; Wang, Aiming

    2015-01-01

    Double-stranded RNA (dsRNA) is an important type of RNA that plays essential roles in diverse cellular processes in eukaryotic organisms and a hallmark in infections by positive-sense RNA viruses. Currently, no in vivo technology has been developed for visualizing dsRNA in living cells. Here, we report a dsRNA binding-dependent fluorescence complementation (dRBFC) assay that can be used to efficiently monitor dsRNA distribution and dynamics in vivo. The system consists of two dsRNA-binding proteins, which are fused to the N- and C-terminal halves of the yellow fluorescent protein (YFP). Binding of the two fusion proteins to a common dsRNA brings the split YFP halves in close proximity, leading to the reconstitution of the fluorescence-competent structure and restoration of fluorescence. Using this technique, we were able to visualize the distribution and trafficking of the replicative RNA intermediates of positive-sense RNA viruses in living cells. - Highlights: • A live-cell imaging system was developed for visualizing dsRNA in vivo. • It uses dsRNA binding proteins fused with two halves of a fluorescent protein. • Binding to a common dsRNA enables the reporter to become fluorescent. • The system can efficiently monitor viral RNA replication in living cells.

  7. Visualizing double-stranded RNA distribution and dynamics in living cells by dsRNA binding-dependent fluorescence complementation

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Xiaofei [Southern Crop Protection and Food Research Centre, Agriculture and Agri-Food Canada, London, Ontario N5V 4T3 (Canada); College of Life and Environmental Sciences, Hangzhou Normal University, Hangzhou, Zhejiang 310036 (China); Deng, Ping; Cui, Hongguang [Southern Crop Protection and Food Research Centre, Agriculture and Agri-Food Canada, London, Ontario N5V 4T3 (Canada); Wang, Aiming, E-mail: aiming.wang@agr.gc.ca [Southern Crop Protection and Food Research Centre, Agriculture and Agri-Food Canada, London, Ontario N5V 4T3 (Canada)

    2015-11-15

    Double-stranded RNA (dsRNA) is an important type of RNA that plays essential roles in diverse cellular processes in eukaryotic organisms and a hallmark in infections by positive-sense RNA viruses. Currently, no in vivo technology has been developed for visualizing dsRNA in living cells. Here, we report a dsRNA binding-dependent fluorescence complementation (dRBFC) assay that can be used to efficiently monitor dsRNA distribution and dynamics in vivo. The system consists of two dsRNA-binding proteins, which are fused to the N- and C-terminal halves of the yellow fluorescent protein (YFP). Binding of the two fusion proteins to a common dsRNA brings the split YFP halves in close proximity, leading to the reconstitution of the fluorescence-competent structure and restoration of fluorescence. Using this technique, we were able to visualize the distribution and trafficking of the replicative RNA intermediates of positive-sense RNA viruses in living cells. - Highlights: • A live-cell imaging system was developed for visualizing dsRNA in vivo. • It uses dsRNA binding proteins fused with two halves of a fluorescent protein. • Binding to a common dsRNA enables the reporter to become fluorescent. • The system can efficiently monitor viral RNA replication in living cells.

  8. Multi-objective optimal dispatch of distributed energy resources

    Science.gov (United States)

    Longe, Ayomide

    This thesis is composed of two papers which investigate the optimal dispatch for distributed energy resources. In the first paper, an economic dispatch problem for a community microgrid is studied. In this microgrid, each agent pursues an economic dispatch for its personal resources. In addition, each agent is capable of trading electricity with other agents through a local energy market. In this paper, a simple market structure is introduced as a framework for energy trades in a small community microgrid such as the Solar Village. It was found that both sellers and buyers benefited by participating in this market. In the second paper, Semidefinite Programming (SDP) for convex relaxation of power flow equations is used for optimal active and reactive dispatch for Distributed Energy Resources (DER). Various objective functions including voltage regulation, reduced transmission line power losses, and minimized reactive power charges for a microgrid are introduced. Combinations of these goals are attained by solving a multiobjective optimization for the proposed ORPD problem. Also, both centralized and distributed versions of this optimal dispatch are investigated. It was found that SDP made the optimal dispatch faster and distributed solution allowed for scalability.

  9. Automated Energy Distribution and Reliability System Status Report

    Energy Technology Data Exchange (ETDEWEB)

    Buche, D. L.; Perry, S.

    2007-10-01

    This report describes Northern Indiana Public Service Co. project efforts to develop an automated energy distribution and reliability system. The purpose of this project was to implement a database-driven GIS solution that would manage all of the company's gas, electric, and landbase objects.

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

    DEFF Research Database (Denmark)

    Xu, Chang; Li, Chenqi; Yang, Jianchuan

    2013-01-01

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

  11. Asynchronous event driven distributed energy management using profile steering

    NARCIS (Netherlands)

    Hoogsteen, G.; Molderink, A.; Hurink, J. L.; Smit, G. J. M.

    2017-01-01

    Distributed Energy Management methodologies with a scheduling approach based on predictions require means to avoid problems related to prediction errors. Various approaches deal with such prediction errors by applying a different online control mechanism, such as a double-sided auction. However,

  12. Automated Energy Distribution and Reliability System (AEDR): Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Buche, D. L.

    2008-07-01

    This report describes Northern Indiana Public Service Co. project efforts to develop an automated energy distribution and reliability system. The purpose of this project was to implement a database-driven GIS solution that would manage all of the company's gas, electric, and landbase objects.

  13. Daily pattern of energy distribution and weight loss.

    Science.gov (United States)

    Raynor, Hollie A; Li, Fan; Cardoso, Chelsi

    2018-08-01

    Timing of energy intake, a temporal dietary pattern, may enhance health. Eating a greater amount of energy earlier and a smaller amount of energy later in the day, a behavioral circadian rhythm, may assist with chronoenhancement. Chronoenhancement seeks to enhance entrainment (synchronization) of biological and behavioral circadian rhythms. In humans, research reports that eating a greater amount of energy early and a smaller amount of energy later in the day increases dietary induced thermogenesis, improves cardiometabolic outcomes, and enhances weight loss. However, little human research has examined if this eating pattern enhances regularity of biological circadian rhythm. In a randomized controlled 8-week pilot study, the influence of energy distribution timing on weight loss and regularity of sleep onset and wake times (marker for biological circadian rhythm) was examined. Within an hypocaloric, three-meal prescription, participants (n = 8) were assigned to either: 1) Morning: 50%, 30%, and 20% of kcal at breakfast, lunch, and dinner, respectively; or 2) Evening: 20%, 30%, and 50% of kcal at breakfast, lunch, and dinner, respectively. Percent weight loss and regularity of sleep onset and wake times were significantly (p energy distribution timing on health, longer studies conducted in free-living participants, with dietary intake assessed using time-stamped methods, that include measures of the circadian timing system are needed. This small review is based upon a symposium presentation at the Society of the Study of Ingestive Behavior in 2017. Copyright © 2018 Elsevier Inc. All rights reserved.

  14. Assessment of energy supply and continuity of service in distribution network with renewable distributed generation

    International Nuclear Information System (INIS)

    Abdullah, M.A.; Agalgaonkar, A.P.; Muttaqi, K.M.

    2014-01-01

    Highlights: • Difficulties in assessing distribution network adequacy with DG are addressed. • Indices are proposed to assess adequacy of energy supply and service continuity. • Analytical methodology is developed to assess the proposed indices. • Concept of joint probability distribution of demand and generation is applied. - Abstract: Continuity of electricity supply with renewable distributed generation (DG) is a topical issue for distribution system planning and operation, especially due to the stochastic nature of power generation and time varying load demand. The conventional adequacy and reliability analysis methods related to bulk generation systems cannot be applied directly for the evaluation of adequacy criteria such as ‘energy supply’ and ‘continuity of service’ for distribution networks embedded with renewable DG. In this paper, new indices highlighting ‘available supply capacity’ and ‘continuity of service’ are proposed for ‘energy supply’ and ‘continuation of service’ evaluation of generation-rich distribution networks, and analytical techniques are developed for their quantification. A probability based analytical method has been developed using the joint probability of the demand and generation, and probability distributions of the proposed indices have been used to evaluate the network adequacy in energy supply and service continuation. A data clustering technique has been used to evaluate the joint probability between coincidental demand and renewable generation. Time sequential Monte Carlo simulation has been used to compare the results obtained using the proposed analytical method. A standard distribution network derived from Roy Billinton test system and a practical radial distribution network have been used to test the proposed method and demonstrate the estimation of the well-being of a system for hosting renewable DG units. It is found that renewable DG systems improve the ‘energy supply’ and

  15. Operation optimization of a distributed energy system considering energy costs and exergy efficiency

    International Nuclear Information System (INIS)

    Di Somma, M.; Yan, B.; Bianco, N.; Graditi, G.; Luh, P.B.; Mongibello, L.; Naso, V.

    2015-01-01

    Highlights: • Operation optimization model of a Distributed Energy System (DES). • Multi-objective strategy to optimize energy cost and exergy efficiency. • Exergy analysis in building energy supply systems. - Abstract: With the growing demand of energy on a worldwide scale, improving the efficiency of energy resource use has become one of the key challenges. Application of exergy principles in the context of building energy supply systems can achieve rational use of energy resources by taking into account the different quality levels of energy resources as well as those of building demands. This paper is on the operation optimization of a Distributed Energy System (DES). The model involves multiple energy devices that convert a set of primary energy carriers with different energy quality levels to meet given time-varying user demands at different energy quality levels. By promoting the usage of low-temperature energy sources to satisfy low-quality thermal energy demands, the waste of high-quality energy resources can be reduced, thereby improving the overall exergy efficiency. To consider the economic factor as well, a multi-objective linear programming problem is formulated. The Pareto frontier, including the best possible trade-offs between the economic and exergetic objectives, is obtained by minimizing a weighted sum of the total energy cost and total primary exergy input using branch-and-cut. The operation strategies of the DES under different weights for the two objectives are discussed. The operators of DESs can choose the operation strategy from the Pareto frontier based on costs, essential in the short run, and sustainability, crucial in the long run. The contribution of each energy device in reducing energy costs and the total exergy input is also analyzed. In addition, results show that the energy cost can be much reduced and the overall exergy efficiency can be significantly improved by the optimized operation of the DES as compared with the

  16. Inherent calibration of microdosemeters for dose distributions in lineal energy

    Energy Technology Data Exchange (ETDEWEB)

    Crossman, J.S.P.; Watt, D.E. [Saint Andrews Univ. (United Kingdom). Dept. of Physics and Astronomy

    1994-12-31

    A method, utilising the inherent electron event spectra, is described for the absolute calibration of microdosemeters in the presence of a photon field. The method, which avoids the problems and uncertainties present in conventional calibration techniques, involves simple extrapolation of the dose distribution in lineal energy associated with `exact stopper` electrons. Validation of the method is made using the published experimental distributions of Rossi, of Kliauga, and of Dvorak and by direct theoretical calculation of the components of the microdose distributions for gamma rays. Further experimental data from a cylindrical TEPC in a photon field generated by an external source of {sup 137}Cs are obtained for comparison. A `universal` calibration curve for the dose-weighted lineal energy as a function of the simulated mean diameter of the microdosemeter, is presented for use in practical applications. (author).

  17. Inherent calibration of microdosemeters for dose distributions in lineal energy

    International Nuclear Information System (INIS)

    Crossman, J.S.P.; Watt, D.E.

    1994-01-01

    A method, utilising the inherent electron event spectra, is described for the absolute calibration of microdosemeters in the presence of a photon field. The method, which avoids the problems and uncertainties present in conventional calibration techniques, involves simple extrapolation of the dose distribution in lineal energy associated with 'exact stopper' electrons. Validation of the method is made using the published experimental distributions of Rossi, of Kliauga, and of Dvorak and by direct theoretical calculation of the components of the microdose distributions for gamma rays. Further experimental data from a cylindrical TEPC in a photon field generated by an external source of 137 Cs are obtained for comparison. A 'universal' calibration curve for the dose-weighted lineal energy as a function of the simulated mean diameter of the microdosemeter, is presented for use in practical applications. (author)

  18. Risø energy report 4. The future energy system - distributed production and use

    DEFF Research Database (Denmark)

    Larsen, Hans Hvidtfeldt; Sønderberg Petersen, Leif

    2005-01-01

    technologies or fuel cells. Furthermore the following developments are expected: -closer link between supply and end-use -closer link between the various energy carriers distributed through grids such aselectricity, heat, natural gas and maybe hydrogen in the future -increased energy trade across national...... and the distribution of energy through grids such as those used for natural gas, electricity, districtheating and hydrogen. The focus is on industrialised countries, but the report also deals with specific points relevant to developing countries, such as isolated energy systems. The transport sector is discussed only...

  19. Influence of Distributed Residential Energy Storage on Voltage in Rural Distribution Network and Capacity Configuration

    Science.gov (United States)

    Liu, Lu; Tong, Yibin; Zhao, Zhigang; Zhang, Xuefen

    2018-03-01

    Large-scale access of distributed residential photovoltaic (PV) in rural areas has solved the voltage problem to a certain extent. However, due to the intermittency of PV and the particularity of rural residents’ power load, the problem of low voltage in the evening peak remains to be resolved. This paper proposes to solve the problem by accessing residential energy storage. Firstly, the influence of access location and capacity of energy storage on voltage distribution in rural distribution network is analyzed. Secondly, the relation between the storage capacity and load capacity is deduced for four typical load and energy storage cases when the voltage deviation meets the demand. Finally, the optimal storage position and capacity are obtained by using PSO and power flow simulation.

  20. Determination of energy distribution for photon and neutron microdosimetry

    International Nuclear Information System (INIS)

    Todo, A.S.

    1989-01-01

    This work was undertaken to provide basic physical data for use in both microdosimetry and dosimetry of high energy photons and also in the neutron radiation field. It is described the formalism to determine the initial electron energy spectra in water irradiated by photons with energies up to 1 GeV. Calculations were performed with a Monte Carlo computer code, PHOEL-3, which is also described. The code treats explicitly the production of electron-positron pairs, Compton scattering, photoelectric absorption, and the emission of Auger electrons following the occurrence of K-shell vacancies in oxygen. The tables give directly the information needed to specify the absolute single-collision kerma in water, which approximates tissue, at each photon energy. Results for continuous photon energy spectra can be obtained by using linear interpolation with the tables. The conditions under which first-collision kerma approximate absorbed dose are discussed. A formula is given for estimating bremsstrahlung energy loss, one of the principal differences between kerma and absorbed dose in practical case. A study has been carried out, on the use of cylindrical, energy-proportional pulse-height detector for determining microdosimetric quantities, as neutron fractional dose spectra, D (L), in function of linear energy transfer, TLE. In the present study the Hurst detector was used and this device satisfies the requirement of the Bragg-Gray principle. It is developed a Monte Carlo Method to obtain the D(L) spectrum from a measured pulse-height spectrum H(h), and the knowledge of the distribution of recoil-particle track lenght, P(T) in the sensitive volume of the detector. These developed programs to find P(T) and D(L) are presented. The distribution of D(L) in LET were obtained using a known distribution of P(T) and the measured H(h) spectrum from sup(252)Cf neutron source. All the results are discussed and the conclusions are presented. (author)

  1. Energy distribution for Coefficients of Redundant Signal Representations of Music

    DEFF Research Database (Denmark)

    Endelt, Line Ørtoft; la Cour-Harbo, Anders

    2005-01-01

    different time-frequency dictionaries. We have applied these methods to music to examine their ability to express music signals in a sparse manner for a number of dictionaries and window lengths. The evaluation is based on the m-term approximation needed to represent 90 %, 95 %, 99 % and 99......In this paper we investigate how the energy is distributed in the coefficients vector of various redundant signal representations of music signals. The representations are found using Basis Pursuit, Matching Pursuit, Alternating Projections, Best Orthogonal Basis and Method of Frames, with five.......9 % of the energy in the coefficients, also the time consummation for finding the representations are considered. The distribution of energy in the coefficients of the representations found using Basis Pursuit, Matching Pursuit, Alternating Projections and Best Orthogonal Basis depends mainly on the signal...

  2. Strategies for Power/Energy Saving in Distribution Networks

    Directory of Open Access Journals (Sweden)

    GRIGORAS, G.

    2010-05-01

    Full Text Available The power/energy losses reduction in distribution systems is an important issue during planning and operation, with important technical and economical implications. Thus, the energy losses minimization implies not only the technical improvement of the network, through its renewal with the introduction of the technological innovations in the equipment and circuit components as well as the optimal planning of the design and development of the network, but also requires the use of the methods and software tools to facilitate the operation process. The paper presents a strategy for power/energy saving which replacement of the 6 kV voltage level with 20 kV voltage level in correlation with the extent of using efficient transformers. In this line, different urban distribution networks were analyzed using fuzzy techniques.

  3. The regiochemical distribution of positive charges along cholesterol polyamine carbamates plays significant roles in modulating DNA binding affinity and lipofection.

    Science.gov (United States)

    Geall, A J; Eaton, M A; Baker, T; Catterall, C; Blagbrough, I S

    1999-10-15

    We have quantified the effects of the regiochemical distribution of positive charges along the polyamine moiety in lipopolyamines for DNA molecular recognition. High affinity binding leads to charge neutralisation, DNA condensation and ultimately to lipofection. Binding affinities for calf thymus DNA were determined using an ethidium bromide displacement assay and condensation was detected by changes in turbidity using light scattering. The in vitro transfection competence of cholesterol polyamine carbamates was measured in CHO cells. In the design of DNA condensing and transfecting agents for non-viral gene therapy, the interrelationship of ammonium ions, not just their number, must be considered.

  4. Technologies for Distributed Energy Resources. Federal Energy Management Program (FEMP) Technical Assistance Fact Sheet

    International Nuclear Information System (INIS)

    Pitchford, P.; Brown, T.

    2001-01-01

    This four-page fact sheet describes distributed energy resources for Federal facilities, which are being supported by the U.S. Department of Energy's (DOE's) Federal Energy Management Program (FEMP). Distributed energy resources include both existing and emerging energy technologies: advanced industrial turbines and microturbines; combined heat and power (CHP) systems; fuel cells; geothermal systems; natural gas reciprocating engines; photovoltaics and other solar systems; wind turbines; small, modular biopower; energy storage systems; and hybrid systems. DOE FEMP is investigating ways to use these alternative energy systems in government facilities to meet greater demand, to increase the reliability of the power-generation system, and to reduce the greenhouse gases associated with burning fossil fuels

  5. 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.

  6. 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.)

  7. Comparison of Measured Dark Current Distributions with Calculated Damage Energy Distributions in HgCdTe

    Science.gov (United States)

    Marshall, C. J.; Marshall, P. W.; Howe, C. L.; Reed, R. A.; Weller, R. A.; Mendenhall, M.; Waczynski, A.; Ladbury, R.; Jordan, T. M.

    2007-01-01

    This paper presents a combined Monte Carlo and analytic approach to the calculation of the pixel-to-pixel distribution of proton-induced damage in a HgCdTe sensor array and compares the results to measured dark current distributions after damage by 63 MeV protons. The moments of the Coulombic, nuclear elastic and nuclear inelastic damage distributions were extracted from Monte Carlo simulations and combined to form a damage distribution using the analytic techniques first described in [1]. The calculations show that the high energy recoils from the nuclear inelastic reactions (calculated using the Monte Carlo code MCNPX [2]) produce a pronounced skewing of the damage energy distribution. While the nuclear elastic component (also calculated using the MCNPX) contributes only a small fraction of the total nonionizing damage energy, its inclusion in the shape of the damage across the array is significant. The Coulombic contribution was calculated using MRED [3-5], a Geant4 [4,6] application. The comparison with the dark current distribution strongly suggests that mechanisms which are not linearly correlated with nonionizing damage produced according to collision kinematics are responsible for the observed dark current increases. This has important implications for the process of predicting the on-orbit dark current response of the HgCdTe sensor array.

  8. 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.

  9. Distributed energy resources at naval base ventura county building 1512

    International Nuclear Information System (INIS)

    Bailey, Owen C.; Marnay, Chris

    2004-01-01

    This paper reports the findings of a preliminary assessment of the cost effectiveness of distributed energy resources at Naval Base Ventura County (NBVC) Building 1512. This study was conducted in response to the base's request for design assistance to the Federal Energy Management Program. Given the current tariff structure there are two main decisions facing NBVC: whether to install distributed energy resources (DER), or whether to continue the direct access energy supply contract. At the current effective rate, given assumptions about the performance and structure of building energy loads and available generating technology characteristics, the results of this study indicate that if the building installed a 600 kW DER system with absorption cooling and heat capabilities chosen by cost minimization, the energy cost savings would be about 14 percent, or $55,000 per year. However, under current conditions, this study also suggests that significant savings could be obtained if Building 1 512 changed from the direct access contract to a SCE TOU-8 (Southern California Edison time of use tariff number 8) rate without installing a DER system. At current SCE TOU-8 tariffs, the potential savings from installation of a DER system would be about 4 percent, or $15,000 per year

  10. Distributed Energy Systems in the Built Environment - European Legal Framework on Distributed Energy Systems in the Built Environment

    NARCIS (Netherlands)

    Pront-van Bommel, S.; Bregman, A.

    2013-01-01

    This paper aims to outline the stimuli provided by European law for promoting integrated planning of distributed renewable energy installations on the one hand and its limitations thereof on the other hand, also with regard to the role of local governments.

  11. 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.

  12. 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.

  13. Assessment of the impacts of the renewable energy and ICT driven energy transition on distribution networks

    NARCIS (Netherlands)

    Nijhuis, M.; Gibescu, M.; Cobben, J.F.G.

    2015-01-01

    The shift to more renewable electricity generation, electrification of heating and transportation and the rise of ICT and energy storage lead to changes in the distribution of electricity. To facilitate the transition towards a clean sustainable power system distribution network operators are

  14. Coordinated Optimization of Distributed Energy Resources and Smart Loads in Distribution Systems: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rui; Zhang, Yingchen

    2016-08-01

    Distributed energy resources (DERs) and smart loads have the potential to provide flexibility to the distribution system operation. A coordinated optimization approach is proposed in this paper to actively manage DERs and smart loads in distribution systems to achieve the optimal operation status. A three-phase unbalanced Optimal Power Flow (OPF) problem is developed to determine the output from DERs and smart loads with respect to the system operator's control objective. This paper focuses on coordinating PV systems and smart loads to improve the overall voltage profile in distribution systems. Simulations have been carried out in a 12-bus distribution feeder and results illustrate the superior control performance of the proposed approach.

  15. 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.

  16. Resolving runaway electron distributions in space, time, and energy

    Science.gov (United States)

    Paz-Soldan, C.; Cooper, C. M.; Aleynikov, P.; Eidietis, N. W.; Lvovskiy, A.; Pace, D. C.; Brennan, D. P.; Hollmann, E. M.; Liu, C.; Moyer, R. A.; Shiraki, D.

    2018-05-01

    Areas of agreement and disagreement with present-day models of runaway electron (RE) evolution are revealed by measuring MeV-level bremsstrahlung radiation from runaway electrons (REs) with a pinhole camera. Spatially resolved measurements localize the RE beam, reveal energy-dependent RE transport, and can be used to perform full two-dimensional (energy and pitch-angle) inversions of the RE phase-space distribution. Energy-resolved measurements find qualitative agreement with modeling on the role of collisional and synchrotron damping in modifying the RE distribution shape. Measurements are consistent with predictions of phase-space attractors that accumulate REs, with non-monotonic features observed in the distribution. Temporally resolved measurements find qualitative agreement with modeling on the impact of collisional and synchrotron damping in varying the RE growth and decay rate. Anomalous RE loss is observed and found to be largest at low energy. Possible roles for kinetic instability or spatial transport to resolve these anomalies are discussed.

  17. Steam distribution and energy delivery optimization using wireless sensors

    Science.gov (United States)

    Olama, Mohammed M.; Allgood, Glenn O.; Kuruganti, Teja P.; Sukumar, Sreenivas R.; Djouadi, Seddik M.; Lake, Joe E.

    2011-05-01

    The Extreme Measurement Communications Center at Oak Ridge National Laboratory (ORNL) explores the deployment of a wireless sensor system with a real-time measurement-based energy efficiency optimization framework in the ORNL campus. With particular focus on the 12-mile long steam distribution network in our campus, we propose an integrated system-level approach to optimize the energy delivery within the steam distribution system. We address the goal of achieving significant energy-saving in steam lines by monitoring and acting on leaking steam valves/traps. Our approach leverages an integrated wireless sensor and real-time monitoring capabilities. We make assessments on the real-time status of the distribution system by mounting acoustic sensors on the steam pipes/traps/valves and observe the state measurements of these sensors. Our assessments are based on analysis of the wireless sensor measurements. We describe Fourier-spectrum based algorithms that interpret acoustic vibration sensor data to characterize flows and classify the steam system status. We are able to present the sensor readings, steam flow, steam trap status and the assessed alerts as an interactive overlay within a web-based Google Earth geographic platform that enables decision makers to take remedial action. We believe our demonstration serves as an instantiation of a platform that extends implementation to include newer modalities to manage water flow, sewage and energy consumption.

  18. Estimation of neutron energy distributions from prompt gamma emissions

    Science.gov (United States)

    Panikkath, Priyada; Udupi, Ashwini; Sarkar, P. K.

    2017-11-01

    A technique of estimating the incident neutron energy distribution from emitted prompt gamma intensities from a system exposed to neutrons is presented. The emitted prompt gamma intensities or the measured photo peaks in a gamma detector are related to the incident neutron energy distribution through a convolution of the response of the system generating the prompt gammas to mono-energetic neutrons. Presently, the system studied is a cylinder of high density polyethylene (HDPE) placed inside another cylinder of borated HDPE (BHDPE) having an outer Pb-cover and exposed to neutrons. The emitted five prompt gamma peaks from hydrogen, boron, carbon and lead can be utilized to unfold the incident neutron energy distribution as an under-determined deconvolution problem. Such an under-determined set of equations are solved using the genetic algorithm based Monte Carlo de-convolution code GAMCD. Feasibility of the proposed technique is demonstrated theoretically using the Monte Carlo calculated response matrix and intensities of emitted prompt gammas from the Pb-covered BHDPE-HDPE system in the case of several incident neutron spectra spanning different energy ranges.

  19. 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.

  20. 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

  1. 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.

  2. 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...

  3. 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

  4. Forest Biomass Energy Resources in China: Quantity and Distribution

    Directory of Open Access Journals (Sweden)

    Caixia Zhang

    2015-11-01

    Full Text Available As one of the most important renewable and sustainable energy sources, the forest biomass energy resource has always been the focus of attention of scholars and policy makers. However, its potential is still uncertain in China, especially with respect to its spatial distribution. In this paper, the quantity and distribution of Chinese forest biomass energy resources are explored based mainly on forestry statistics data rather than forest resource inventory data used by most previous studies. The results show that the forest biomass energy resource in China was 169 million tons in 2010, of which wood felling and bucking residue (WFBR,wood processing residue (WPR, bamboo processing residue, fuel wood and firewood used by farmers accounted for 38%, 37%, 6%, 4% and 15%, respectively. The highest resource was located in East China, accounting for nearly 39.0% of the national amount, followed by the Southwest and South China regions, which accounted for 17.4% and 16.3%, respectively. At the provincial scale, Shandong has the highest distribution, accounting for 11.9% of total resources, followed by Guangxi and Fujian accounting for 10.3% and 10.2%, respectively. The actual wood-processing residue (AWPR estimated from the actual production of different wood products (considering the wood transferred between regions showed apparent differences from the local wood processing residue (LWPR, which assumes that no wood has been transferredbetween regions. Due to the large contribution of WPR to total forestry bioenergy resources, the estimation of AWPR will provide a more accurate evaluation of the total amount and the spatial distribution of forest biomass energy resources in China.

  5. Hydrostatic pressure and temperature effects on the binding energy and optical absorption of a multilayered quantum dot with a parabolic confinement

    International Nuclear Information System (INIS)

    Ortakaya, Sami; Kirak, Muharrem

    2016-01-01

    The influence of hydrostatic pressure, temperature, and impurity on the electronic and optical properties of spherical core/shell/well/shell (CSWS) nanostructure with parabolic confinement potential is investigated theoretically. The energy levels and wave functions of the structure are calculated by using shooting method within the effective-mass approximation. The numerical results show that the ground state donor binding energy as a function layer thickness very sensitively depends on the magnitude of pressure and temperature. Also, we investigate the probability distributions to understand clearly electronic properties. The obtained results show that the existence of the pressure and temperature has great influence on the electronic and optical properties. (paper)

  6. 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.

  7. Fuzzy droop control loops adjustment for stored energy balance in distributed energy storage system

    DEFF Research Database (Denmark)

    Aldana, Nelson Leonardo Diaz; Wu, Dan; Dragicevic, Tomislav

    2015-01-01

    system, in order to smooth the variations at the prime energy generator. In this paper, a decentralized strategy based on fuzzy logic is proposed in order to balance the state of charge of distributed energy storage systems in lowvoltage three phase AC microgrid. The proposed method weights the action...

  8. About total kinetic energy distribution between fragments of binary fission

    International Nuclear Information System (INIS)

    Khugaev, A.V.; Koblik, Yu.N.; Pikul, V.P.; Ioannou, P.; Dimovasili, E.

    2002-01-01

    At the investigation of binary fission reactions one of the main characteristic of process is total kinetic energy (TKE) of fission fragments and it distribution between them. From the values of these characteristics it is possible to extract the information about structure of fission fragments in the break up point of initial fissionable nuclear system. In our work TKE dependence from the deformation parameters of shape and density distribution of charge in the fission fragments are investigated. In the end of paper some generalizations of obtaining results are carried out and presented in the form of tables and figures

  9. Distributed generation - customer owned generation - Duke Energy case study

    Energy Technology Data Exchange (ETDEWEB)

    Iung, Anderson M. [Duke Energy International, Geracao Paranapanema S.A., SP (Brazil). Market Analysis Dept.; Ribeiro, Paulo F. [Calvin College, Grand Rapids, MI (United States); Oliveira, A.R. [Centro Federal de Educacao Tecnologica de Minas Gerais (CEFET-MG), Belo Horizonte, MG (Brazil)

    2009-07-01

    Distributed generation (DG) is getting more attractive. Although unit costs show strong economies of scale for all generation technology types, there is a potential niche market for DG technology to drive growth in addition to environmental concern issues. Duke Energy encourages the installation of cost effective small scale costumer owned generation. The objective of this article is to evaluate some aspects of DG connection in the Duke's distribution system regarding power quality, voltage stability, system protection, power balance control policy and the economical viability. (author)

  10. Creating hourly distributions at national level for various energy demands and renewable energy supplies

    DEFF Research Database (Denmark)

    Connolly, David; Drysdale, Dave; Hansen, Kenneth

    2015-01-01

    being recorded over longer time horizons, for example over one day. In this paper, a methodology is presented for creating hourly distributions for energy systems analysis tools. On the demand side, hourly distributions are developed for electricity, heating, cooling, and transport while the supply side...... includes wind, solar (photovoltaic and thermal), and wave power. Distributions are not created for dispatchable plants, such as coal, gas, and nuclear thermal plants, since their output is usually determined by the energy modelling tool rather than by a dependent resource. The methodologies are purposely...

  11. Structural and operational optimisation of distributed energy systems

    International Nuclear Information System (INIS)

    Soederman, Jarmo; Pettersson, Frank

    2006-01-01

    A distributed energy system (DES) is a system comprising a set of energy suppliers and consumers, district heating pipelines, heat storage facilities and power transmission lines in a region. Distributed energy production has got an increasingly important role in the energy market. In this paper, a model for structural and operational optimisation of DES is presented. In the model, production and consumption of electrical power and heat, power transmissions, transport of fuels to the production plants, transport of water in the district heating pipelines and storage of heat are taken into account. The problem is formulated as a mixed integer linear programming (MILP) problem where the objective is to minimise the overall cost of DES, i.e., the sum of the running costs for the included operations and the annualised investment costs of the included equipment. An illustrative example is presented for a complex DES situation. The solution gives the DES structure, i.e., which production units, heat transport lines and storages should be built as well as their locations be, together with design parameters for plants and pipelines. The model enables the involved parties-suppliers, consumers, designers and authorities-to form a joint view of different situations as a basis for the decision making. A tool based on the model is built, which can be used in design, in creating guidelines for regional energy policies and for versatile what-if analyses

  12. Online algorithms for optimal energy distribution in microgrids

    CERN Document Server

    Wang, Yu; Nelms, R Mark

    2015-01-01

    Presenting an optimal energy distribution strategy for microgrids in a smart grid environment, and featuring a detailed analysis of the mathematical techniques of convex optimization and online algorithms, this book provides readers with essential content on how to achieve multi-objective optimization that takes into consideration power subscribers, energy providers and grid smoothing in microgrids. Featuring detailed theoretical proofs and simulation results that demonstrate and evaluate the correctness and effectiveness of the algorithm, this text explains step-by-step how the problem can b

  13. Feature Recognition of Froth Images Based on Energy Distribution Characteristics

    Directory of Open Access Journals (Sweden)

    WU Yanpeng

    2014-09-01

    Full Text Available This paper proposes a determining algorithm for froth image features based on the amplitude spectrum energy statistics by applying Fast Fourier Transformation to analyze the energy distribution of various-sized froth. The proposed algorithm has been used to do a froth feature analysis of the froth images from the alumina flotation processing site, and the results show that the consistency rate reaches 98.1 % and the usability rate 94.2 %; with its good robustness and high efficiency, the algorithm is quite suitable for flotation processing state recognition.

  14. 10 CFR 431.193 - Test procedures for measuring energy consumption of distribution transformers.

    Science.gov (United States)

    2010-01-01

    ... 10 Energy 3 2010-01-01 2010-01-01 false Test procedures for measuring energy consumption of distribution transformers. 431.193 Section 431.193 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ENERGY... § 431.193 Test procedures for measuring energy consumption of distribution transformers. The test...

  15. Distribution of basic fibroblast growth factor binding sites in various tissue membrane preparations from adult guinea pig

    International Nuclear Information System (INIS)

    Ledoux, D.; Mereau, A.; Dauchel, M.C.; Barritault, D.; Courty, J.

    1989-01-01

    In order to localize a rich source of basic FGF receptor, we examined the distribution of basic FGF binding sites in brain, stomach, lung, spleen, kidney, liver and intestine membrane preparations from adult guinea pig. Comparative binding studies using iodinated basic FGF showed that a specific binding was detected in all the membrane preparations tested. Scatchard plots from iodinated basic FGF competition experiment with native basic FGF in various membrane preparations, suggested the presence of one class of binding sites in some tissues such as liver, kidney, spleen, lung, stomach, and intestine with an apparent dissociation constant (appKD) value ranging from 4 to 7.5 nM and the existence of a second class of higher affinity sites in brain membranes with appKD value of 15 pM. Characterization of these basic FGF high affinity interaction sites was performed using a cross-linking reagent. These results show for the first time that specific interaction sites for basic FGF are widely distributed, suggesting that this growth factor might play a role in the physiological functions of a number of adult organs

  16. Consistent energy barrier distributions in magnetic particle chains

    International Nuclear Information System (INIS)

    Laslett, O.; Ruta, S.; Chantrell, R.W.; Barker, J.; Friedman, G.; Hovorka, O.

    2016-01-01

    We investigate long-time thermal activation behaviour in magnetic particle chains of variable length. Chains are modelled as Stoner–Wohlfarth particles coupled by dipolar interactions. Thermal activation is described as a hopping process over a multidimensional energy landscape using the discrete orientation model limit of the Landau–Lifshitz–Gilbert dynamics. The underlying master equation is solved by diagonalising the associated transition matrix, which allows the evaluation of distributions of time scales of intrinsic thermal activation modes and their energy representation. It is shown that as a result of the interaction dependence of these distributions, increasing the particle chain length can lead to acceleration or deceleration of the overall relaxation process depending on the initialisation procedure.

  17. Energy distributions and radiation transport in uranium plasmas

    International Nuclear Information System (INIS)

    Miley, G.; Bathke, C.; Maceda, E.; Choi, C.

    1976-01-01

    Electron energy distribution functions have been calculated in a 235 U-plasma at 1 atmosphere for various plasma temperatures (5000 to 8000 0 K) and neutron fluxes (2 x 10 12 to 2 x 10 16 neutrons/(cm 2 -sec)). Two sources of energetic electrons are included; namely fission-fragment and electron-impact ionization, resulting in a high-energy tail superimposed on the thermalized electron distribution. Consequential derivations from equilibrium collision rates are of interest relative to direct pumping of lasers and radiation emission. Results suggest that non-equilibrium excitation can best be achieved with an additive gas such as helium or in lower temperature plasmas requiring UF 6 . An approximate analytic model, based on continuous electron slowing, has been used for survey calculations. Where more accuracy is required, a Monte Carlo technique is used which combines an analytic representation of Coulombic collisions with a random-walk treatment of inelastic collisions

  18. Hole energy and momentum distributions in valence bands

    International Nuclear Information System (INIS)

    Laan, G. van der.

    1982-01-01

    In order to understand the electrical and magnetic properties of solids, the knowledge of the density of states and the dispersion relation of the valence bands is indispensable. This thesis offers some alternative methods to obtain information about the nature of the valence band. Part A deals with the energy distribution of the photoelectrons. A simple model, which explains the core hole satellite structure in compounds with large correlation effects between the valence band holes and the created photo-hole, is outlined. CuCl, CuX 2 (X = F Cl and Br) are studied, by photoemission and Auger electron spectroscopies in determining the valence band properties. Part B deals with the simultaneous measurement of the energy and the wave vector of the emitted electrons. A practical example is given for the determination of the dispersion relation in copper. The measurements of a surface resonance band and the distribution of the secondary electrons are also reported. (Auth.)

  19. The influence of distributed generation penetration levels on energy markets

    International Nuclear Information System (INIS)

    Vahl, Fabrício Peter; Rüther, Ricardo; Casarotto Filho, Nelson

    2013-01-01

    Planning of national energy policies brings new dilemmas with the introduction of distributed generators (DG). Economic theory suggests that a perfectly competitive market would lead to efficient pricing. In the absence of competition, regulators play a fundamental role in attracting reasonably priced finance in order to maintain, refurbish and increase the infrastructure and provide services at a reasonable cost. Energy market price equilibrium is mainly dependent on suppliers, generators, energy sources and demand, represented by conventional utility grid users. Its behavior is similar to that of other commodities. As generation becomes less centralized with the increasing economic viability of renewable energy sources, new suppliers are being connected to the grid. Such evolution means the transition from a monopolistic market to a broader and more open environment, with an increasing number of competitors. We make use of variational inequalities to model a hypothetical DG market in different scenarios, from monopoly, to oligopoly, to open market. Such an approach enables different equilibrium outcomes due to different DG penetration levels. Based on these findings, we argue that energy policies for such markets must be developed according to each specific stage of the grid's lifecycle. We show how energy policies and market regulations may affect such a transition, which may be catastrophic if not managed properly, and which is dependent on the energy mix. -- Highlights: •DG affects energy markets depending on technologies, penetration and infrastructure. •Energy prices vary when the market moves from centralized to several suppliers. •Variational inequalities are presented to simulate a market under such transitions. •The increase of DG penetration level may present different energy prices variation. •If technical and political issues of smart grids are not improved, markets may crash

  20. Local electricity market design for the coordination of distributed energy resources at district level

    NARCIS (Netherlands)

    Ampatzis, M.; Nguyen, P.H.; Kling, W.L.

    2014-01-01

    The increasing penetration of distributed energy resources at the distribution grid level creates concerns about their successful integration in the existing electric grid, designed for centralized generation by large power plants. Failure to the proper integration of distributed energy resources

  1. A Distributed Algorithm for Energy Optimization in Hydraulic Networks

    DEFF Research Database (Denmark)

    Kallesøe, Carsten; Wisniewski, Rafal; Jensen, Tom Nørgaard

    2014-01-01

    An industrial case study in the form of a large-scale hydraulic network underlying a district heating system is considered. A distributed control is developed that minimizes the aggregated electrical energy consumption of the pumps in the network without violating the control demands. The algorithm...... a Plug & Play control system as most commissioning can be done during the manufacture of the pumps. Only information on the graph-structure of the hydraulic network is needed during installation....

  2. Visual Method for Spectral Energy Distribution Calculation of ...

    Indian Academy of Sciences (India)

    Abstract. In this work, we propose to use 'The Geometer's Sketchpad' to the fitting of a spectral energy distribution of blazar based on three effective spectral indices, αRO, αOX, and αRX and the flux density in the radio band. It can make us to see the fitting in detail with both the peak frequency and peak luminosity given ...

  3. The electron energy distribution function of noble gases with flow

    International Nuclear Information System (INIS)

    Karditsas, P.J.

    1989-01-01

    The treatment of the Boltzmann equation by several investigators, for the determination of the electron energy distribution function (EEDF) in noble gases was restricted to static discharges. It is of great interest to magnetoplasmadynamic power generation to develop the Boltzmann equation to account for the effect of the bulk fluid flow on the EEDF. The two term expansion of the Boltzmann equation, as given, results in additional terms introduced to the equations due to the bulk fluid flow, with velocity u

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. iSEDfit: Bayesian spectral energy distribution modeling of galaxies

    Science.gov (United States)

    Moustakas, John

    2017-08-01

    iSEDfit uses Bayesian inference to extract the physical properties of galaxies from their observed broadband photometric spectral energy distribution (SED). In its default mode, the inputs to iSEDfit are the measured photometry (fluxes and corresponding inverse variances) and a measurement of the galaxy redshift. Alternatively, iSEDfit can be used to estimate photometric redshifts from the input photometry alone. After the priors have been specified, iSEDfit calculates the marginalized posterior probability distributions for the physical parameters of interest, including the stellar mass, star-formation rate, dust content, star formation history, and stellar metallicity. iSEDfit also optionally computes K-corrections and produces multiple "quality assurance" (QA) plots at each stage of the modeling procedure to aid in the interpretation of the prior parameter choices and subsequent fitting results. The software is distributed as part of the impro IDL suite.

  10. The energy distribution of electrons in radio jets

    Science.gov (United States)

    Tsouros, Alexandros; Kylafis, Nikolaos D.

    2017-07-01

    Context. Black-hole and neutron-star X-ray binaries exhibit compact radio jets, when they are in the so called quiescent, hard, or hard intermediate states. The radio spectrum in these states is flat to slightly inverted, I.e., the spectral index of the observed flux density is in the range 0 ≲ α ≲ 0.5. It is widely accepted that the energy distribution of the electrons, in the rest frame of the jet, is a power law with index in the range 3 ≲ p ≲ 5. Aims: Contrary to what our thinking was decades ago, now we know that the jets originate in the hot, inner flow around black holes and neutron stars. So it is worth investigating the radio spectrum that is emitted by a thermal jet as a function of direction. Methods: As an example, we consider a parabolic jet and, with the assumption of flux freezing, we compute the emitted spectrum in all directions, from radio to near infrared, using either a thermal distribution of electrons or a power-law one. Results: We have found that parabolic jets with a thermal distribution of electrons give also flat to slightly inverted spectra. In particular, for directions along the jet (θ = 0), both distributions of electron energies give α = 0 ± 0.01. The index α increases as the viewing angle θ increases and for directions perpendicular to the jet (θ = π/ 2), the thermal distribution gives α = 0.40 ± 0.05, while the power-law distribution gives α = 0.20 ± 0.05. The break frequency νb, which marks the transition from partially optically thick to optically thin synchrotron emission, is comparable for the power-law and the thermal distributions. Conclusions: Contrary to common belief, it is not necessary to invoke a power-law energy distribution of the electrons in a jet to explain its flat to slightly inverted radio spectrum. A relativistic Maxwellian produces similar radio spectra. Thus, the jet may be the widely invoked "corona" around black holes in X-ray binaries.

  11. 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...

  12. 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.

  13. 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

  14. Alternative energy and distributed generation: thinking generations ahead

    International Nuclear Information System (INIS)

    Hunt, P.D.

    2001-01-01

    Alternative Energy will be discussed in the context of Distributed Generation, which is defined as a delivery platform for micro-power generation, close to the end-users, that can also supplement regional electricity grids. Many references in the paper pertain to Alberta. This is for two reasons: First, familiarity by the author, and more importantly, Alberta is the first region in Canada that has de-regulated it's electricity sector. De-regulation allows independent and smaller power generators to enter the market. Focussing on Alberta, with some references to other Canadian provinces and USA, electricity consumption trends will be reviewed and the pressures to decentralize electricity generation discussed. Re-structuring of the electricity sector, convergence of power generation and natural gas industries, advances in technologies, and environmental concerns are collectively contributing to the creation of a new business called 'Distributed Generation'. Efficiency benefits of combined heat and power associated with the more prominent emerging distributed generation technologies like micro-turbines and fuel cells, will be highlighted. Areas of research, development and demonstration that will enable the successful deployment of Distributed Generation will be suggested with respect to Generation Technologies, Systems Controls, Supporting Infrastructure, and Socio-Political Barriers. Estimates of investments in the various alternative energy technologies will be presented. Using current trends and emerging technologies the Paper will conclude with some predictions of future scenarios. (author)

  15. Modelling Framework and the Quantitative Analysis of Distributed Energy Resources in Future Distribution Networks

    DEFF Research Database (Denmark)

    Han, Xue; Sandels, Claes; Zhu, Kun

    2013-01-01

    There has been a large body of statements claiming that the large-scale deployment of Distributed Energy Resources (DERs) could eventually reshape the future distribution grid operation in numerous ways. Thus, it is necessary to introduce a framework to measure to what extent the power system......, comprising distributed generation, active demand and electric vehicles. Subsequently, quantitative analysis was made on the basis of the current and envisioned DER deployment scenarios proposed for Sweden. Simulations are performed in two typical distribution network models for four seasons. The simulation...... results show that in general the DER deployment brings in the possibilities to reduce the power losses and voltage drops by compensating power from the local generation and optimizing the local load profiles....

  16. Binding and distribution studies in the SENCAR mouse of compounds demonstrating a route-dependent tumorigenic effect

    International Nuclear Information System (INIS)

    Carlson, G.P.; Fossa, A.A.; Morse, M.A.; Weaver, P.M.

    1986-01-01

    Previous investigators have determined that benzo(a)pyrene [B(a)P] was much more effective in causing skin papillomas if applied topically than when administered orally in the initiation-promotion assay in SENCAR mouse. Conversely, urethane and acrylamide caused a higher percentage of mice to develop papillomas and induced more tumors per mouse when given orally. In an attempt to understand the reason for this discrepancy in route dependency, 3 H-benzo(a)pyrene, 14 C-acrylamide were administered as single doses orally or topically to male SENCAR mice. Distribution in skin, stomach, liver, and lung was determined for time periods up to 48 hr. The binding of these compounds to DNA, RNA, and protein in these tissues was determined 6 and 48 hr after administration. For all three compounds, high concentrations were found in the skin following topical application, but very little material reached this target organ following oral administration. In contrast, the internal organs generally contained more material after oral administration. The binding of label compounds to DNA, RNA, and protein generally reflected the distribution data, thus more compound was bound in the stomach, liver, and lung after oral administration compared to topical application, whereas the opposite was true for the skin. This finding was particularly evident for B(a)P. The results suggest that differences in distribution to the skin and binding to macromolecules following oral or topical administration cannot explain the greater tumorigenicity of urethane and acrylamide after oral administration in the SENCAR mouse

  17. Agent-based reactive power management of power distribution networks with distributed energy generation

    International Nuclear Information System (INIS)

    Rahman, M.S.; Mahmud, M.A.; Oo, A.M.T.; Pota, H.R.; Hossain, M.J.

    2016-01-01

    Highlights: • A coordinated multi-agent system is proposed for reactive power management. • A linear quadratic regulator with a proportional integral controller is designed. • Proposed multi-agent scheme provides accurate estimation and control of the system. • Voltage stability is improved with proper power management for different scenarios. • Results obtained from the proposed scheme is compared to the traditional approach. - Abstract: In this paper, a new agent-based distributed reactive power management scheme is proposed to improve the voltage stability of energy distribution systems with distributed generation units. Three types of agents – distribution system agent, estimator agent, and control agent are developed within the multi-agent framework. The agents simultaneously coordinated their activities through the online information and energy flow. The overall achievement of the proposed scheme depends on the coordination between two tasks – (i) estimation of reactive power using voltage variation formula and (ii) necessary control actions to provide the estimated reactive power to the distribution networks through the distributed static synchronous compensators. A linear quadratic regulator with a proportional integrator is designed for the control agent in order to control the reactive component of the current and the DC voltage of the compensators. The performance of the proposed scheme is tested on a 10-bus power distribution network under various scenarios. The effectiveness is validated by comparing the proposed approach to the conventional proportional integral control approach. It is found that, the agent-based scheme provides excellent robust performance under various operating conditions of the power distribution network.

  18. 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

  19. Remote Sensing of Energy Distribution Characteristics over the Tibet

    Science.gov (United States)

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

    2017-12-01

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

  20. Energy management techniques: SRP cooling water distribution system

    International Nuclear Information System (INIS)

    Edenfield, A.B.

    1979-10-01

    Cooling water for the nuclear reactors at the Savannah River Plant is supplied by a pumping and distribution system that includes about 50 miles of underground pipeline. The energy management program at SRP has thus far achieved a savings of about 5% (186 x 10 9 Btu) of the energy consumed by the electrically powered cooling water pumps; additional savings of about 14% (535 x 10 9 Btu) can be achieved by capital expenditures totaling about $3.7 million. The present cost of electricity for operation of this system is about $25 million per year. A computer model of the system was adapted and field test data were used to normalize the program to accurately represent pipeline physical characteristics. Alternate pumping schemes are analyzed to determine projected energy costs and impact on system safety and reliability

  1. Taxing energy to improve the environment. Efficiency and distributional effects

    International Nuclear Information System (INIS)

    Heijdra, B.J.; Van der Horst, A.

    1998-02-01

    The effects of environmental tax policy in a dynamic overlapping-generations model of a small open economy with environmental quality incorporated as a durable consumption good have been studied. Raising the energy tax may deliver an efficiency gain if agents care enough about the environment. The benefits are unevenly distributed across generations since capital ownership, and the capital loss induced by a tax increase, rises with age. A suitable egalitarian bond policy can be employed in order to ensure everybody gains to the same extent. With this additional instrument the optimal energy tax can be computed. The authors further considered a tax reform that simultaneously lowers labour taxation and raises the energy tax. This policy delivers qualitatively similar consequences as the first scenario, though all changes are less pronounced. A double dividend may appear soon after the reform but vanishes in the course of the transition. 22 refs

  2. Taxing energy to improve the environment. Efficiency and distributional effects

    Energy Technology Data Exchange (ETDEWEB)

    Heijdra, B.J.; Van der Horst, A. [Faculty of Economics and Econometrics, University of Amsterdam, Amsterdam (Netherlands)

    1998-02-01

    The effects of environmental tax policy in a dynamic overlapping-generations model of a small open economy with environmental quality incorporated as a durable consumption good have been studied. Raising the energy tax may deliver an efficiency gain if agents care enough about the environment. The benefits are unevenly distributed across generations since capital ownership, and the capital loss induced by a tax increase, rises with age. A suitable egalitarian bond policy can be employed in order to ensure everybody gains to the same extent. With this additional instrument the optimal energy tax can be computed. The authors further considered a tax reform that simultaneously lowers labour taxation and raises the energy tax. This policy delivers qualitatively similar consequences as the first scenario, though all changes are less pronounced. A double dividend may appear soon after the reform but vanishes in the course of the transition. 22 refs.

  3. Electron energy distribution in a weakly ionized plasma

    International Nuclear Information System (INIS)

    Cesari, C.

    1967-03-01

    The aim of this work is to determine from both the theoretical and experimental points of view the type of distribution function for the electronic energies existing in a positive-column type cold laboratory plasma having an ionization rate of between 10 -6 and 10 -7 . The theoretical analysis, based on the imperfect Lorentz model and taking into account inelastic collisions is developed from the Boltzmann equation. The experimental method which we have employed for making an electrostatic analysis of the electronic energies makes use of a Langmuir probe used in conjunction with a transistorized electronic device. A comparison between the experimental and theoretical results yields information concerning the mechanisms governing electronic energy transfer on a microscopic scale. (author) [fr

  4. Kinetic-energy distribution for symmetric fission of 236U

    International Nuclear Information System (INIS)

    Brissot, R.; Bocquet, J.P.; Ristori, C.; Crancon, J.; Guet, C.R.; Nifenecker, H.A.; Montoya, M.

    1980-01-01

    Fission fragment kinetic-energy distributions have been measured at the Grenoble high-flux reactor with the Lohengrin facility. Spurious events were eliminated in the symmetric region by a coherence test based on a time-of-flight measurement of fragment velocities. A Monte-Carlo calculation is then performed to correct the experimental data for neutron evaporation. The difference between the most probable kinetic energy in symmetric fission and the fission in which the heavy fragment is 'magic' (Zsub(H)=50) is found to be approximately =30 MeV. The results suggest that for the symmetric case the total excitation energy available at scission is shared equally among the fragments. (author)

  5. Tariffing of energy measured consumers in the distribution network

    International Nuclear Information System (INIS)

    2006-01-01

    Criteria for socio-economic effective tariffing of energy-measured clients in the distribution network are discussed (i.e. households, leisure homes and smaller business clients), this means consumers that do not have hourly measurements or effect measurements. The tariffs should be based on variable segments that reflect short-term marginal costs in the network (in practice loss of transfer) and fixed segments that to the least extent possible influence the consumers' decisions in the choice of energy solutions, both in short term and long term. High-priced energy segments and effect based fixed segments may give unfortunate socio-economic price signals compared to the marginal long-term network costs. A fixed segment per measurement unit is in principle completely neutral, but it is to some extent vulnerable to strategic adjustments if the consumers choose collective measurement. This is not necessarily a big problem in practice (author)

  6. 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.

  7. Identification and positional distribution analysis of transcription factor binding sites for genes from the wheat fl-cDNA sequences.

    Science.gov (United States)

    Chen, Zhen-Yong; Guo, Xiao-Jiang; Chen, Zhong-Xu; Chen, Wei-Ying; Wang, Ji-Rui

    2017-06-01

    The binding sites of transcription factors (TFs) in upstream DNA regions are called transcription factor binding sites (TFBSs). TFBSs are important elements for regulating gene expression. To date, there have been few studies on the profiles of TFBSs in plants. In total, 4,873 sequences with 5' upstream regions from 8530 wheat fl-cDNA sequences were used to predict TFBSs. We found 4572 TFBSs for the MADS TF family, which was twice as many as for bHLH (1951), B3 (1951), HB superfamily (1914), ERF (1820), and AP2/ERF (1725) TFs, and was approximately four times higher than the remaining TFBS types. The percentage of TFBSs and TF members showed a distinct distribution in different tissues. Overall, the distribution of TFBSs in the upstream regions of wheat fl-cDNA sequences had significant difference. Meanwhile, high frequencies of some types of TFBSs were found in specific regions in the upstream sequences. Both TFs and fl-cDNA with TFBSs predicted in the same tissues exhibited specific distribution preferences for regulating gene expression. The tissue-specific analysis of TFs and fl-cDNA with TFBSs provides useful information for functional research, and can be used to identify relationships between tissue-specific TFs and fl-cDNA with TFBSs. Moreover, the positional distribution of TFBSs indicates that some types of wheat TFBS have different positional distribution preferences in the upstream regions of genes.

  8. Optimizing Power–Frequency Droop Characteristics of Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Guggilam, Swaroop S.; Zhao, Changhong; Dall Anese, Emiliano; Chen, Yu Christine; Dhople, Sairaj V.

    2018-05-01

    This paper outlines a procedure to design power-frequency droop slopes for distributed energy resources (DERs) installed in distribution networks to optimally participate in primary frequency response. In particular, the droop slopes are engineered such that DERs respond in proportion to their power ratings and they are not unfairly penalized in power provisioning based on their location in the distribution network. The main contribution of our approach is that a guaranteed level of frequency regulation can be guaranteed at the feeder head, while ensuring that the outputs of individual DERs conform to some well-defined notion of fairness. The approach we adopt leverages an optimization-based perspective and suitable linearizations of the power-flow equations to embed notions of fairness and information regarding the physics of the power flows within the distribution network into the droop slopes. Time-domain simulations from a differential algebraic equation model of the 39-bus New England test-case system augmented with three instances of the IEEE 37-node distribution-network with frequency-sensitive DERs are provided to validate our approach.

  9. Integration of 100% Micro-Distributed Energy Resources in the Low Voltage Distribution Network

    DEFF Research Database (Denmark)

    You, Shi; Segerberg, Helena

    2014-01-01

    of heat pumps (HPs) and plug-in electric vehicles (PEVs) at 100% penetration level on a representative urban residential low voltage (LV) distribution network of Denmark are investigated by performing a steady-state load flow analysis through an integrated simulation setup. Three DERs integration...... oriented integration strategies, having 100% integration of DER in the provided LV network is feasible.......The existing electricity infrastructure may to a great extent limit a high penetration of the micro-sized Distributed Energy Resources (DERs), due to the physical bottlenecks, e.g. thermal capacitates of cables, transformers and the voltage limitations. In this study, the integration impacts...

  10. Technical and Economic Potential of Distributed Energy Storages for the Integration of Renewable Energy

    DEFF Research Database (Denmark)

    Sveinbjörnsson, Dadi Þorsteinn; Trier, Daniel; Hansen, Kenneth

    Very high penetration of fluctuating renewable energy sources can lead to new challenges in balancing energy supply and demand in future energy systems. This work, carried out as a part of Annex 28 of the IEA ECES programme, addresses this. The aim of the study is to identify which role decentral...... indicate that sector coupling along with an intelligent choice of distributed energy storage technologies can enable the integration of large shares of fluctuating renewable energy in an energy efficient and cost-effective way.......Very high penetration of fluctuating renewable energy sources can lead to new challenges in balancing energy supply and demand in future energy systems. This work, carried out as a part of Annex 28 of the IEA ECES programme, addresses this. The aim of the study is to identify which role...... decentralised energy storages (DES) should play in integrating fluctuating renewable energy sources. The technical and economic potential for DES solutions is quantified using energy system modelling, and it is identified which DES technologies have the largest total (technical and economic) potential. For this...

  11. 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)

  12. 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.

  13. Modeling of customer adoption of distributed energy resources

    Energy Technology Data Exchange (ETDEWEB)

    Marnay, Chris; Chard, Joseph S.; Hamachi, Kristina S.; Lipman, Timothy; Moezzi, Mithra M.; Ouaglal, Boubekeur; Siddiqui, Afzal S.

    2001-08-01

    This report describes work completed for the California Energy Commission (CEC) on the continued development and application of the Distributed Energy Resources Customer Adoption Model (DER-CAM). This work was performed at Ernest Orlando Lawrence Berkeley National Laboratory (Berkeley Lab) between July 2000 and June 2001 under the Consortium for Electric Reliability Technology Solutions (CERTS) Distributed Energy Resources Integration (DERI) project. Our research on distributed energy resources (DER) builds on the concept of the microgrid ({mu}Grid), a semiautonomous grouping of electricity-generating sources and end-use sinks that are placed and operated for the benefit of its members. Although a {mu}Grid can operate independent of the macrogrid (the utility power network), the {mu}Grid is usually interconnected, purchasing energy and ancillary services from the macrogrid. Groups of customers can be aggregated into {mu}Grids by pooling their electrical and other loads, and the most cost-effective combination of generation resources for a particular {mu}Grid can be found. In this study, DER-CAM, an economic model of customer DER adoption implemented in the General Algebraic Modeling System (GAMS) optimization software is used, to find the cost-minimizing combination of on-site generation customers (individual businesses and a {mu}Grid) in a specified test year. DER-CAM's objective is to minimize the cost of supplying electricity to a specific customer by optimizing the installation of distributed generation and the self-generation of part or all of its electricity. Currently, the model only considers electrical loads, but combined heat and power (CHP) analysis capability is being developed under the second year of CEC funding. The key accomplishments of this year's work were the acquisition of increasingly accurate data on DER technologies, including the development of methods for forecasting cost reductions for these technologies, and the creation of a

  14. Modeling of customer adoption of distributed energy resources; TOPICAL

    International Nuclear Information System (INIS)

    Marnay, Chris; Chard, Joseph S.; Hamachi, Kristina S.; Lipman, Timothy; Moezzi, Mithra M.; Ouaglal, Boubekeur; Siddiqui, Afzal S.

    2001-01-01

    This report describes work completed for the California Energy Commission (CEC) on the continued development and application of the Distributed Energy Resources Customer Adoption Model (DER-CAM). This work was performed at Ernest Orlando Lawrence Berkeley National Laboratory (Berkeley Lab) between July 2000 and June 2001 under the Consortium for Electric Reliability Technology Solutions (CERTS) Distributed Energy Resources Integration (DERI) project. Our research on distributed energy resources (DER) builds on the concept of the microgrid ((mu)Grid), a semiautonomous grouping of electricity-generating sources and end-use sinks that are placed and operated for the benefit of its members. Although a(mu)Grid can operate independent of the macrogrid (the utility power network), the(mu)Grid is usually interconnected, purchasing energy and ancillary services from the macrogrid. Groups of customers can be aggregated into(mu)Grids by pooling their electrical and other loads, and the most cost-effective combination of generation resources for a particular(mu)Grid can be found. In this study, DER-CAM, an economic model of customer DER adoption implemented in the General Algebraic Modeling System (GAMS) optimization software is used, to find the cost-minimizing combination of on-site generation customers (individual businesses and a(mu)Grid) in a specified test year. DER-CAM's objective is to minimize the cost of supplying electricity to a specific customer by optimizing the installation of distributed generation and the self-generation of part or all of its electricity. Currently, the model only considers electrical loads, but combined heat and power (CHP) analysis capability is being developed under the second year of CEC funding. The key accomplishments of this year's work were the acquisition of increasingly accurate data on DER technologies, including the development of methods for forecasting cost reductions for these technologies, and the creation of a credible example

  15. Distributed DC-UPS for energy smart buildings

    Energy Technology Data Exchange (ETDEWEB)

    Moreno-Munoz, A.; Pallares-Lopez, V.; Real-Calvo, R.J.; Gil-de-Castro, A. [Universidad de Cordoba, Area de Electronica, Dpto. Arquitectura de Computadores, Electronica y Tecnologia Electronica, Escuela Politecnica Superior, Campus de Rabanales, E-14071 Cordoba (Spain); De la Rosa, Juan Jose Gonzalez [Universidad de Cadiz, Area de Electronica, Dpto. ISA, TE y Electronica, Escuela Politecnica Superior Avda, Ramon Puyol, S/N, E-11202 Algeciras-Cadiz (Spain)

    2011-01-15

    Energy efficiency (EE) improvement is one of the most important targets to be achieved on every society as a whole and in buildings in particular. Energy Smart Building aims to accelerate the uptake of EE, healthy buildings that by integrating smart technology and solutions consume radically little resources while enhancing the quality of life. This paper addresses how uninterruptible power supply (UPS), particularly when configured in distributed DC mode, can become an Energy Efficient (EE) solution in high tech buildings, especially when integrated with complimentary Power Quality (PQ) measures. The paper is based upon PQ audits conducted at different IT-intensive modern building. Some of the mayor objectives of the PQ studies were: detecting the main involved disturbances by PQ monitoring, identifying the power disturbances root causes, characterizing the electromagnetic compatibility level of equipments and installation and providing guidelines for implementing energy-efficiency solutions. It was found that the main problems for the equipment installed were harmonics and voltage sag (dip). Finally, this paper demonstrates the impacts of generalized electronic devices on the PQ of the buildings and the implications on energy uses. (author)

  16. Distributed EMPC of multiple microgrids for coordinated stochastic energy management

    International Nuclear Information System (INIS)

    Kou, Peng; Liang, Deliang; Gao, Lin

    2017-01-01

    Highlights: • Reducing the system wide operating cost compared to the no-cooperation energy management strategy. • Maintaining the supply and demand balance within each microgrid. • Handling the uncertainties in both supply and demand. • Converting the stochastic optimization problems to standard quadratic and linear programming problems. • Achieving a good balance between control performance and computationally feasibility. - Abstract: The concept of multi-microgrids has the potential to improve the reliability and economic performance of a distribution system. To realize this potential, a coordination among multiple microgrids is needed. In this context, this paper presents a new distributed economic model predictive control scheme for the coordinated stochastic energy management of multi-microgrids. By optimally coordinating the operation of individual microgrids, this scheme maintains the system-wide supply and demand balance in an economical manner. Based on the probabilistic forecasts of renewable power generation and microgrid load, this scheme effectively handles the uncertainties in both supply and demand. Using the Chebyshev inequality and the Delta method, the corresponding stochastic optimization problems have been converted to quadratic and linear programs. The proposed scheme is evaluated on a large-scale case that includes ten interconnected microgrids. The results indicated that the proposed scheme successfully reduces the system wide operating cost, achieves the supply-demand balance in each microgrid, and brings the energy exchange between DNO and main grid to a predefined trajectory.

  17. Altered [125I]epidermal growth factor binding and receptor distribution in psoriasis

    International Nuclear Information System (INIS)

    Nanney, L.B.; Stoscheck, C.M.; Magid, M.; King, L.E. Jr.

    1986-01-01

    Stimulation of growth and differentiation of human epidermis by epidermal growth factor (EGF) is mediated by its binding to specific receptors. Whether EGF receptors primarily mediate cell division or differentiation in hyperproliferative disease such as psoriasis vulgaris is unclear. To study the pathogenesis of psoriasis, 4-mm2 punch biopsy specimens of normal, uninvolved, and involved psoriatic skin were assayed for EGF receptors by autoradiographic, immunohistochemical, and biochemical methods. Using autoradiographic and immunohistochemical methods, basal keratinocytes were found to contain the greatest number of EGF binding sites and immunoreactive receptors as compared to the upper layers of the epidermis in both normal epidermis and psoriatic skin. No EGF receptor differences between normal and psoriatic epidermis were observed in this layer. In the upper layers of the epidermis, a 2-fold increase in EGF binding capacity was observed in psoriatic skin as compared with normal thin or thick skin. Biochemical methods indicated that [ 125 I]EGF binding was increased in psoriatic epidermis as compared with similar thickness normal epidermis when measured on a protein basis. Epidermal growth factor was shown to increase phosphorylation of the EGF receptor in skin. EGF receptors retained in the nonmitotic stratum spinosum and parakeratotic stratum corneum may reflect the incomplete, abnormal differentiation that occurs in active psoriatic lesions. Alternatively, retained EGF receptors may play a direct role in inhibiting cellular differentiation in the suprabasal layers

  18. 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.

  19. Exploring the potential uptake of distributed energy generation

    International Nuclear Information System (INIS)

    Gardner, John; Ashworth, Peta; Carr-Cornish, Simone

    2007-01-01

    Full text: Global warming has been identified as an energy problem (Klare 2007). With a predicted increase in fossil fuel use for many years to come (IEA 2004) there is a need to find a future energy path that will meet our basic requirements for energy but also help to mitigate climate change (CSIRO 2006). Currently there are a range of technological solutions available, with each representing a different value proposition. Distributed Energy (DE) is one such technological solution, which involves the widespread use of small local power generators, located close to the end user. Such generators can be powered by a range of low emission and/or renewable sources. Until now, cheap electricity, existing infrastructure and reluctance for change both at a political and individual level has meant there has been little prospect for DE to be considered in Australia, except in some remote communities. However, with the majority of Australians now rating climate change as an issue of strategic importance to Australia (Ashworth, Pisarski and Littleboy 2006), it can be inferred that Australia's tolerance for generating greenhouse gas emissions has reduced, and that potential support for DE is increasing. It is therefore important to understand what factors might influence the potential adoption of DE. As part of a research project called the Intelligent Grid, CSIRO's Energy Transformed Flagship is aiming to identify the conditions under which Distributed Energy might be effectively implemented in Australia. One component of this project involves social research, which aims to understand the drivers and barriers to the uptake of DE technology by the community. This paper presents findings from two large-scale surveys (one of householders and one of businesses), designed to assess beliefs and knowledge about environmental issues, and about traditional and renewable energy sources. The surveys also assess current energy use, and identify preferences regarding DE technology. The

  20. Network Capacity Assessment of CHP-based Distributed Generation on Urban Energy Distribution Networks

    Science.gov (United States)

    Zhang, Xianjun

    The combined heat and power (CHP)-based distributed generation (DG) or dis-tributed energy resources (DERs) are mature options available in the present energy market, considered to be an effective solution to promote energy efficiency. In the urban environment, the electricity, water and natural gas distribution networks are becoming increasingly interconnected with the growing penetration of the CHP-based DG. Subsequently, this emerging interdependence leads to new topics meriting serious consideration: how much of the CHP-based DG can be accommodated and where to locate these DERs, and given preexisting constraints, how to quantify the mutual impacts on operation performances between these urban energy distribution networks and the CHP-based DG. The early research work was conducted to investigate the feasibility and design methods for one residential microgrid system based on existing electricity, water and gas infrastructures of a residential community, mainly focusing on the economic planning. However, this proposed design method cannot determine the optimal DG sizing and siting for a larger test bed with the given information of energy infrastructures. In this context, a more systematic as well as generalized approach should be developed to solve these problems. In the later study, the model architecture that integrates urban electricity, water and gas distribution networks, and the CHP-based DG system was developed. The proposed approach addressed the challenge of identifying the optimal sizing and siting of the CHP-based DG on these urban energy networks and the mutual impacts on operation performances were also quantified. For this study, the overall objective is to maximize the electrical output and recovered thermal output of the CHP-based DG units. The electricity, gas, and water system models were developed individually and coupled by the developed CHP-based DG system model. The resultant integrated system model is used to constrain the DG's electrical

  1. Electric ignition energy evaluation and the energy distribution structure of energy released in electrostatic discharge process

    International Nuclear Information System (INIS)

    Liu Qingming; Huang Jinxiang; Shao Huige; Zhang Yunming

    2017-01-01

    Ignition energy is one of the important parameters of flammable materials, and evaluating ignition energy precisely is essential to the safety of process industry and combustion science and technology. By using electric spark discharge test system, a series of electric spark discharge experiments were conducted with the capacitor-stored energy in the range of 10 J, 100 J, and 1000 J, respectively. The evaluation method for energy consumed by electric spark, wire, and switch during capacitor discharge process has been studied respectively. The resistance of wire, switch, and plasma between electrodes has been evaluated by different methods and an optimized evaluation method has been obtained. The electric energy consumed by wire, electric switch, and electric spark-induced plasma between electrodes were obtained and the energy structure of capacitor-released energy was analyzed. The dynamic process and the characteristic parameters (the maximum power, duration of discharge process) of electric spark discharge process have been analyzed. Experimental results showed that, electric spark-consumed energy only accounts for 8%–14% of the capacitor-released energy. With the increase of capacitor-released energy, the duration of discharge process becomes longer, and the energy of plasma accounts for more in the capacitor-released energy. The power of electric spark varies with time as a damped sinusoids function and the period and the maximum value increase with the capacitor-released energy. (paper)

  2. Distributed Flexibility Management Targeting Energy Cost and Total Power Limitations in Electricity Distribution Grids

    DEFF Research Database (Denmark)

    Bessler, Sanford; Kemal, Mohammed Seifu; Silva, Nuno

    2018-01-01

    Demand Management uses the interaction and information exchange between multiple control functions in order to achieve goals that can vary in different application contexts. Since there are several stakeholders involved, these may have diverse objectives and even use different architectures...... to actively manage power demand. This paper utilizes an existing distributed demand management architecture in order to provide the following contributions: (1) It develops and evaluates a set of algorithms that combine the optimization of energy costs in scenarios of variable day-ahead prices with the goal...... to improve distribution grid operation reliability, here implemented by a total Power limit. (2) It evaluates the proposed scheme as a distributed system where flexibility information is exchanged with the existing industry standard OpenADR. A Hardware-in-the-Loop testbed realization demonstrates...

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

    Science.gov (United States)

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

    2011-03-01

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

  4. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

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

    DEFF Research Database (Denmark)

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

    2018-01-01

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

  6. Energy Optimization for Distributed Energy Resources Scheduling with Enhancements in Voltage Stability Margin

    DEFF Research Database (Denmark)

    Morais, Hugo; Sousa, Tiago; Perez, Angel

    2016-01-01

    to evaluate the resulting multiobjective optimization problem: the sum-weighted Pareto front and an adapted goal programming methodology. With this new methodology, the system operators can consider both the costs and voltage stability. Priority can be assigned to one objective function according...... to the operating scenario. Additionally, it is possible to evaluate the impact of the distributed generation and the electric vehicles in the management of voltage stability in the future electric networks. One detailed case study considering a distribution network with high penetration of distributed energy...

  7. 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

  8. 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.

  9. 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.

  10. Multiplicity distributions in high-energy neutrino interactions

    International Nuclear Information System (INIS)

    Chapman, J.W.; Coffin, C.T.; Diamond, R.N.; French, H.; Louis, W.; Roe, B.P.; Seidl, A.A.; Vander Velde, J.C.; Berge, J.P.; Bogert, D.V.; DiBianca, F.A.; Cundy, D.C.; Dunaitsev, A.; Efremenko, V.; Ermolov, P.; Fowler, W.; Hanft, R.; Harigel, G.; Huson, F.R.; Kolganov, V.; Mukhin, A.; Nezrick, F.A.; Rjabov, Y.; Scott, W.G.; Smart, W.

    1976-01-01

    Results from the Fermilab 15-ft bubble chamber on the charged-particle multiplicity distributions produced in high-energy charged-current neutrino-proton interactions are presented. Comparisons are made to γp, ep, μp, and inclusive pp scattering. The mean hadronic multiplicity appears to depend only on the mass of the excited hadronic state, independent of the mode of excitation. A fit to the neutrino data gives = (1.09+-0.38) +(1.09+-0.03)lnW 2

  11. Distributional consequences of environmental taxes; Fordelingsvirkninger af energi- og miljoeafgifter

    Energy Technology Data Exchange (ETDEWEB)

    Klinge Jacobsen, H.; Birr-Pedersen, K.; Wier, M.

    2001-11-01

    Environmental taxes imposed on households have been introduced in many countries. However, few countries have reached the level of environmental taxation that is seen in Denmark today, although many are considering shifting the tax burden towards the consumption that is harming the environment. The total tax burden imposed on households in Denmark in the form of taxes on energy use of all kinds, water consumption and waste production, etc., is considerable. This paper analyses the individual taxes as well as the combination of all these taxes and duties related to environmental concerns, including taxes on heating, transport fuels, electricity, water, waste, plastic bags, registration of cars, annual car use, pesticides, etc. The distributional effect of taxes is examined in relation to household income, socio-economic class, residential location and family status. The shifting of the tax structure from high marginal income tax to consumption-based taxes, especially environmental taxes, might have distributional impacts amongst income groups which have not been considered part of the tax policy. The taxes are compared with respect to distributional impact. Do the effects of the different taxes vary to such an extent that this should be considered when designing tax policies? The hypothesis is that some environmental taxes associated with luxury income are less regressive than the average environmental tax. The results suggest that in Denmark taxes on petrol and registration duties for cars are progressive, whereas most other environmental taxes are regressive, especially the green taxes on water, retail containers and CO{sup 2}. The distributional impacts are illustrated using household consumption survey data and data covering household expenditures on energy. The energy taxes and the more recently introduced green taxes are compared. The project is combining the direct and the indirect effect of taxes. The direct effect considers the taxes imposed directly on

  12. Renewable energy resources for distributed generation systems in South Africa

    Energy Technology Data Exchange (ETDEWEB)

    Szewczuk, Stefan

    2010-09-15

    The South African Government has objective to provide universal access of electricity for its citizens and its electrification programme has been successful but focus has moved from numbers of connections to one of achieving sustainable socio-economic benefits. First-hand understanding was obtained of the complexity of socio-economic development where CSIR undertook a project in the rural areas of South Africa to identify electrification opportunities using renewable energy linked to economic activities. Lessons formed basis of a government funding implementation of pilot hybrid mini-grids to inform a future rollout. Results informed the development of distributed generation concepts and an integrated methodology.

  13. Information Modeling for Direct Control of Distributed Energy Resources

    DEFF Research Database (Denmark)

    Biegel, Benjamin; Andersen, Palle; Stoustrup, Jakob

    2013-01-01

    We present an architecture for an unbundled liberalized electricity market system where a virtual power plant (VPP) is able to control a number of distributed energy resources (DERs) directly through a two-way communication link. The aggregator who operates the VPP utilizes the accumulated...... a desired accumulated response. In this paper, we design such an information model based on the markets that the aggregator participates in and based on the flexibility characteristics of the remote controlled DERs. The information model is constructed in a modular manner making the interface suitable...

  14. Tunneling and reflection in unimolecular reaction kinetic energy release distributions

    Science.gov (United States)

    Hansen, K.

    2018-02-01

    The kinetic energy release distributions in unimolecular reactions is calculated with detailed balance theory, taking into account the tunneling and the reflection coefficient in three different types of transition states; (i) a saddle point corresponding to a standard RRKM-type theory, (ii) an attachment Langevin cross section, and (iii) an absorbing sphere potential at short range, without long range interactions. Corrections are significant in the one dimensional saddle point states. Very light and lightly bound absorbing systems will show measurable effects in decays from the absorbing sphere, whereas the Langevin cross section is essentially unchanged.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Optimization based on benefit of regional energy suppliers of distributed generation in active distribution network

    Science.gov (United States)

    Huo, Xianxu; Li, Guodong; Jiang, Ling; Wang, Xudong

    2017-08-01

    With the development of electricity market, distributed generation (DG) technology and related policies, regional energy suppliers are encouraged to build DG. Under this background, the concept of active distribution network (ADN) is put forward. In this paper, a bi-level model of intermittent DG considering benefit of regional energy suppliers is proposed. The objective of the upper level is the maximization of benefit of regional energy suppliers. On this basis, the lower level is optimized for each scene. The uncertainties of DG output and load of users, as well as four active management measures, which include demand-side management, curtailing the output power of DG, regulating reactive power compensation capacity and regulating the on-load tap changer, are considered. Harmony search algorithm and particle swarm optimization are combined as a hybrid strategy to solve the model. This model and strategy are tested with IEEE-33 node system, and results of case study indicate that the model and strategy successfully increase the capacity of DG and benefit of regional energy suppliers.

  2. Mass distributions in nucleon-induced fission at intermediate energies

    CERN Document Server

    Duijvestijn, M C; Hambsch, F J

    2001-01-01

    Temperature-dependent fission barriers and fission-fragment mass distributions are calculated in the framework of the multimodal random neck-rupture model (MM-RNRM). It is shown how the distinction between the different fission modes disappears at higher excitation energies, due to the melting of shell effects. The fission-fragment mass yield calculations are coupled to the nuclear reaction code ALICE-91, which takes into account the competition between the other reaction channels and fission. With the combination of the temperature-dependent MM-RNRM and ALICE-91 nucleon-induced fission is investigated at energies between 10 and 200 MeV for nuclei varying from Au to Am. (72 refs).

  3. 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.

  4. 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...

  5. Estrogen receptor binding radiopharmaceuticals: II. Tissue distribution of 17 α-methylestradiol in normal and tumor-bearing rats

    International Nuclear Information System (INIS)

    Feenstra, A.; Vaalburg, W.; Nolten, G.M.J.; Reiffers, S.; Talma, A.G.; Wiegman, T.; van der Molen, H.D.; Woldring, M.G.

    1983-01-01

    Tritiated 17α-methylestradiol was synthesized to investigate the potential of the carbon-11-labeled analog as an estrogen-receptor-binding radiopharmaceutical. In vitro, 17α-methylestradiol is bound with high affinity to the cytoplasmic estrogen receptor from rabbit uterus (K/sub d/ = 1.96 x 10 -10 M), and it sediments as an 8S hormone-receptor complex in sucrose gradients. The compound shows specific uptake in the uterus of the adult rat, within 1 h after injection. In female rats bearing DMBA-induced tumors, specific uterine and tumor uptakes were observed, although at 30 min the tumor uptake was only 23 to 30% of the uptake in the uterus. Tritiated 17α-methylestradiol with a specific activity of 6 Ci/mmole showed a similar tissue distribution. Our results indicate that a 17 α-methylestradiol is promising as an estrogen-receptor-binding radiopharmaceutical

  6. Temporal and spatial distribution of high energy electrons at Jupiter

    Science.gov (United States)

    Jun, I.; Garrett, H. B.; Ratliff, J. M.

    2003-04-01

    Measurements of the high energy, omni-directional electron environment by the Galileo spacecraft Energetic Particle Detector (EPD) were used to study the high energy electron environment in the Jovian magnetosphere, especially in the region between 8 to 18 Rj (1 Rj = 1 Jovian radius = 71,400 km). 10-minute averages of the EPD data collected between Jupiter orbit insertion (JOI) in 1995 and the orbit number 33 (I33) in 2002 form an extensive dataset, which has been extremely useful to observe temporal and spatial variability of the Jovian high energy electron environment. The count rates of the EPD electron channels (0.174, 0.304, 0.527, 1.5, 2.0, and 11 MeV) were grouped into 0.5 Rj or 0.5 L bins and analyzed statistically. The results indicate that: (1) a log-normal Gaussian distribution well describes the statistics of the high energy electron environment (for example, electron differential fluxes) in the Jovian magnetosphere, in the region studied here; (2) the high energy electron environments inferred by the Galileo EPD measurements are in a close agreement with the data obtained using the Divine model, which was developed more than 30 years ago from Pioneer 10, 11 and Voyager 1, 2 data; (3) the data are better organized when plotted against magnetic radial parameter L than Rj; (4) the standard deviations of the 0.174, 0.304, 0.527 MeV channel count rates are larger than those of the 1.5, 2.0, 11 MeV count rates in 12 Rj. These observations are very helpful to understand short- and long-term, and local variability of the Jovian high energy electron environment, and are discussed in detail.

  7. Role for Distributed Energy Resources (DER) in the Digital Economy

    Energy Technology Data Exchange (ETDEWEB)

    Key, Thomas S [Electric Power Research Institute (EPRI)

    2007-11-01

    A large, and growing, part of the Nation's economy either serves or depends upon the information technology industry. These high-tech or "digital" enterprises are characterized by a dependence on electronic devices, need for completely reliable power supply, and intolerance to any power quality problems. In some cases these enterprises are densely populated with electronic loads and have very high energy usage per square foot. Serving these enterprises presents both electric power and equipment cooling challenges. Traditional electric utilities are often hard-pressed to deliver power that meets the stringent requirements of digital customers, and the economic and social consequences of a service quality or reliability problem can be large. New energy delivery and control options must be developed to effectively serve a digital economy. This report explores how distributed energy resources, partnerships between utility and customer to share the responsibility for service quality, innovative facility designs, higher energy efficiencies and waste-heat utilization can be coupled to meet the needs of a growing digital economy.

  8. Global distribution of grid connected electrical energy storage systems

    Directory of Open Access Journals (Sweden)

    Katja Buss

    2016-06-01

    Full Text Available This article gives an overview of grid connected electrical energy storage systems worldwide, based on public available data. Technologies considered in this study are pumped hydroelectric energy storage (PHES, compressed air energy storage (CAES, sodium-sulfur batteries (NaS, lead-acid batteries, redox-flow batteries, nickel-cadmium batteries (NiCd and lithium-ion batteries. As the research indicates, the worldwide installed capacity of grid connected electrical energy storage systems is approximately 154 GW. This corresponds to a share of 5.5 % of the worldwide installed generation capacity. Furthermore, the article gives an overview of the historical development of installed and used storage systems worldwide. Subsequently, the focus is on each considered technology concerning the current storage size, number of plants and location. In summary it can be stated, PHES is the most commonly used technology worldwide, whereas electrochemical technologies are increasingly gaining in importance. Regarding the distribution of grid connected storage systems reveals the share of installed storage capacity is in Europe and Eastern Asia twice as high as in North America.

  9. Transverse-energy distribution in proton-nucleus collisions at high energy

    International Nuclear Information System (INIS)

    Liu, F.H.

    2001-01-01

    Based on the model of nuclear-collision geometry, the independent N - N collision picture and participant contribution picture are used to describe the transverse-energy distribution in p-A collisions at high energy. In the independent N - N collision picture, the energy loss of leading proton in each p-N collision is considered. The calculated results are in agreement with the experimental data of p-Al, p-Cu, p-U collisions at 200 GeV/c. (author)

  10. Risoe energy report 4: The future energy system - distributed production and use

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, Hans; Soenderberg Petersen, L.

    2005-10-01

    The world is facing major challenges in providing energy services to meet the future needs of the developed world and the growing needs of developing countries. These challenges are exacerbated by the need to provide energy services with due respect to economic growth, sustainability and security of supply. Today, the world's energy system is based mainly on oil, gas and coal, which together supply around 80% of our primary energy. Only around 0.5% of primary energy comes from renewable sources such as wind, solar and geothermal. Despite the rapid development of new energy technologies, the world will continue to depend on fossil fuels for several decades to come - and global primary energy demand is forecasted to grow by 60% between 2002 and 2030. The expected post Kyoto targets call for significant CO{sub 2} reductions, increasing the demand to decouple the energy and transport systems from fossil fuels. There is a strong need for closer links between electricity, heat and other energy carriers, including links to the transport sector. On a national scale Denmark has three main characteristics. Firstly, it has a diverse and distributed energy system based on the power grid, the district heating grid and the natural gas grid. Secondly, renewable energy, especially wind power, plays an increasingly important role in the Danish energy system. Thirdly, Denmark's geographical location allows it to act as a buffer between the energy systems of the European continent and the Nordic countries. Energy systems can be made more robust by decentralising both power generation and control. Distributed generation (DG) is characterised by a variety of energy production technologies integrated into the electricity supply system, and the ability of different segments of the grid to operate autonomously. The use of a more distributed power generation system would be an important element in the protection of the consumers against power interruptions and blackouts, whether

  11. Risoe energy report 4: The future energy system - distributed production and use

    International Nuclear Information System (INIS)

    Larsen, Hans; Soenderberg Petersen, L.

    2005-10-01

    The world is facing major challenges in providing energy services to meet the future needs of the developed world and the growing needs of developing countries. These challenges are exacerbated by the need to provide energy services with due respect to economic growth, sustainability and security of supply. Today, the world's energy system is based mainly on oil, gas and coal, which together supply around 80% of our primary energy. Only around 0.5% of primary energy comes from renewable sources such as wind, solar and geothermal. Despite the rapid development of new energy technologies, the world will continue to depend on fossil fuels for several decades to come - and global primary energy demand is forecasted to grow by 60% between 2002 and 2030. The expected post Kyoto targets call for significant CO 2 reductions, increasing the demand to decouple the energy and transport systems from fossil fuels. There is a strong need for closer links between electricity, heat and other energy carriers, including links to the transport sector. On a national scale Denmark has three main characteristics. Firstly, it has a diverse and distributed energy system based on the power grid, the district heating grid and the natural gas grid. Secondly, renewable energy, especially wind power, plays an increasingly important role in the Danish energy system. Thirdly, Denmark's geographical location allows it to act as a buffer between the energy systems of the European continent and the Nordic countries. Energy systems can be made more robust by decentralising both power generation and control. Distributed generation (DG) is characterised by a variety of energy production technologies integrated into the electricity supply system, and the ability of different segments of the grid to operate autonomously. The use of a more distributed power generation system would be an important element in the protection of the consumers against power interruptions and blackouts, whether caused by

  12. Distribution of Glycan Motifs at the Surface of Midgut Cells in the Cotton Leafworm (Spodoptera littoralis Demonstrated by Lectin Binding

    Directory of Open Access Journals (Sweden)

    Tomasz Walski

    2017-12-01

    Full Text Available Glycans are involved in many biological phenomena, including signal transduction, cell adhesion, immune response or differentiation. Although a few papers have reported on the role of glycans in the development and proper functioning of the insect midgut, no data are available regarding the localization of the glycan structures on the surface of the cells in the gut of insects. In this paper, we analyzed the spatial distribution of glycans present on the surface of the midgut cells in larvae of the cotton leafworm Spodoptera littoralis, an important agricultural pest insect worldwide. For this purpose, we established primary midgut cell cultures, probed these individual cells that are freely suspended in liquid medium with a selection of seven fluorescently labeled lectins covering a range of different carbohydrate binding specificities [mannose oligomers (GNA and HHA, GalNAc/Gal (RSA and SSA, GlcNAc (WGA and Nictaba and Neu5Ac(α-2,6Gal/GalNAc (SNA-I], and visualized the interaction of these lectins with the different zones of the midgut cells using confocal microscopy. Our analysis focused on the typical differentiated columnar cells with a microvillar brush border at their apical side, which are dominantly present in the Lepidopteran midgut and function in food digestion and absorption, and as well as on the undifferentiated stem cells that are important for midgut development and repair. Confocal microscopy analyses showed that the GalNAc/Gal-binding lectins SSA and RSA and the terminal GlcNAc-recognizing WGA bound preferentially to the apical microvillar zone of the differentiated columnar cells as compared to the basolateral pole. The reverse result was observed for the mannose-binding lectins GNA and HHA, as well as Nictaba that binds preferentially to GlcNAc oligomers. Furthermore, differences in lectin binding to the basal and lateral zones of the cell membranes of the columnar cells were apparent. In the midgut stem cells, GNA and

  13. Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

    Science.gov (United States)

    Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

    2016-01-01

    Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

  14. 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...

  15. 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.

  16. 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

  17. Extracellular distribution of radiolabel obscures specific binding of diethylstilbestrol in mouse skeletal muscle

    International Nuclear Information System (INIS)

    Gruber, B.; Blix, P.M.; Cohen, L.

    1985-01-01

    The extracellular distribution of 3 H-diethylstilbestrol ( 3 H-DES) in mouse skeletal muscle was assessed following intraperitoneal injection. Total muscle extracellular space was measured with 14 C-inulin, and the vascular space with 125 I-albumin. A significant difference in the distribution of native 3 H-DES and its metabolites in muscle and blood was found. This could only be explained if these compounds distributed with the albumin space and not the inulin space

  18. Distributed energy. Conversion, storage and their development perspectives; Dezentrale Energie. Konversion, Speicherung und deren Entwicklungsperspektiven

    Energy Technology Data Exchange (ETDEWEB)

    Daschner, Robert; Apfelbacher, Andreas; Hornung, Andreas [Fraunhofer Institut fuer Umwelt-, Sicherheits- und Energietechnik UMSICHT, Sulzbach-Rosenberg (Germany)

    2015-11-01

    The energy transition (''Energiewende'') has already impact on the energy generation structure in Germany. In future, these trends are likely to intensify and distributed systems, such as wind, solar and also biomass and waste are increasingly going to generate energy. According to own simulations, it is foreseeable that the balance of energy demand increases sharply due to the high installed capacity, especially in wind power and PV systems in combination with their fluctuating generation. Due to the increasing surplus in electricity generation, energy has to be stored in the form of electricity, heat, but also chemically, because in this way, long-term storage and system transition of power to other forms of use, such as the chemical industry and mobility, can be achieved.

  19. 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

  20. Drug binding affinities and potencies are best described by a log-normal distribution and use of geometric means

    International Nuclear Information System (INIS)

    Stanisic, D.; Hancock, A.A.; Kyncl, J.J.; Lin, C.T.; Bush, E.N.

    1986-01-01

    (-)-Norepinephrine (NE) is used as an internal standard in their in vitro adrenergic assays, and the concentration of NE which produces a half-maximal inhibition of specific radioligand binding (affinity; K/sub I/), or half-maximal contractile response (potency; ED 50 ) has been measured numerous times. The goodness-of-fit test for normality was performed on both normal (Gaussian) or log 10 -normal frequency histograms of these data using the SAS Univariate procedure. Specific binding of 3 H-prazosin to rat liver (α 1 -), 3 H rauwolscine to rat cortex (α 2 -) and 3 H-dihydroalprenolol to rat ventricle (β 1 -) or rat lung (β 2 -receptors) was inhibited by NE; the distributions of NE K/sub I/'s at all these sites were skewed to the right, with highly significant (p 50 's of NE in isolated rabbit aorta (α 1 ), phenoxybenzamine-treated dog saphenous vein (α 2 ) and guinea pig atrium (β 1 ). The vasorelaxant potency of atrial natriuretic hormone in histamine-contracted rabbit aorta also was better described by a log-normal distribution, indicating that log-normalcy is probably a general phenomenon of drug-receptor interactions. Because data of this type appear to be log-normally distributed, geometric means should be used in parametric statistical analyses

  1. Energy and Pitch Distribution of Spontaneously-generated High-energy Bulk Ions in the RFP

    Science.gov (United States)

    Kim, Jungha; Anderson, Jay; Reusch, Joshua; Eilerman, Scott; Capecchi, William

    2014-10-01

    Magnetic reconnection events in the reversed field pinch (RFP) are known to heat bulk and impurity ions. Runaway due to a parallel electric field has recently been confirmed as an important acceleration mechanism for high energy test ions supplied by a neutral beam. This effect does not, however, explain the change in distribution of nearly Maxwellian bulk ions at a reconnection event. By operating MST near maximum current and low electron density, significant fusion neutron flux can be generated without neutral beam injection. The bulk ion distribution created in these plasmas is well-confined, non-Maxwellian, and can be measured by the Advanced Neutral Particle Analyzer (ANPA) placed at a radial or tangential porthole. Data show a high energy tail up to 25 keV with a relatively higher signal in the low energy channels (8-15 keV) at the radial port following a reconnection event. Analysis of the energy dependence of trapped orbits sampled by the ANPA at the radial view implies an abundance of lower energy particles in regions of higher neutral density. This mandates a careful deconvolution of the measured ANPA signal to compute the fast ion distribution. This work is supported by the US DOE and NSF.

  2. The Role of Energy Reservoirs in Distributed Computing: Manufacturing, Implementing, and Optimizing Energy Storage in Energy-Autonomous Sensor Nodes

    Science.gov (United States)

    Cowell, Martin Andrew

    The world already hosts more internet connected devices than people, and that ratio is only increasing. These devices seamlessly integrate with peoples lives to collect rich data and give immediate feedback about complex systems from business, health care, transportation, and security. As every aspect of global economies integrate distributed computing into their industrial systems and these systems benefit from rich datasets. Managing the power demands of these distributed computers will be paramount to ensure the continued operation of these networks, and is elegantly addressed by including local energy harvesting and storage on a per-node basis. By replacing non-rechargeable batteries with energy harvesting, wireless sensor nodes will increase their lifetimes by an order of magnitude. This work investigates the coupling of high power energy storage with energy harvesting technologies to power wireless sensor nodes; with sections covering device manufacturing, system integration, and mathematical modeling. First we consider the energy storage mechanism of supercapacitors and batteries, and identify favorable characteristics in both reservoir types. We then discuss experimental methods used to manufacture high power supercapacitors in our labs. We go on to detail the integration of our fabricated devices with collaborating labs to create functional sensor node demonstrations. With the practical knowledge gained through in-lab manufacturing and system integration, we build mathematical models to aid in device and system design. First, we model the mechanism of energy storage in porous graphene supercapacitors to aid in component architecture optimization. We then model the operation of entire sensor nodes for the purpose of optimally sizing the energy harvesting and energy reservoir components. In consideration of deploying these sensor nodes in real-world environments, we model the operation of our energy harvesting and power management systems subject to

  3. Earthquake Energy Distribution along the Earth Surface and Radius

    International Nuclear Information System (INIS)

    Varga, P.; Krumm, F.; Riguzzi, F.; Doglioni, C.; Suele, B.; Wang, K.; Panza, G.F.

    2010-07-01

    The global earthquake catalog of seismic events with M W ≥ 7.0, for the time interval from 1950 to 2007, shows that the depth distribution of earthquake energy release is not uniform. The 90% of the total earthquake energy budget is dissipated in the first ∼30km, whereas most of the residual budget is radiated at the lower boundary of the transition zone (410 km - 660 km), above the upper-lower mantle boundary. The upper border of the transition zone at around 410 km of depth is not marked by significant seismic energy release. This points for a non-dominant role of the slabs in the energy budged of plate tectonics. Earthquake number and energy release, although not well correlated, when analysed with respect to the latitude, show a decrease toward the polar areas. Moreover, the radiated energy has the highest peak close to (±5 o ) the so-called tectonic equator defined by Crespi et al. (2007), which is inclined about 30 o with respect to the geographic equator. At the same time the presence of a clear axial co- ordination of the radiated seismic energy is demonstrated with maxima at latitudes close to critical (±45 o ). This speaks about the presence of external forces that influence seismicity and it is consistent with the fact that Gutenberg-Richter law is linear, for events with M>5, only when the whole Earth's seismicity is considered. These data are consistent with an astronomical control on plate tectonics, i.e., the despinning (slowing of the Earth's angular rotation) of the Earth's rotation caused primarily by the tidal friction due to the Moon. The mutual position of the shallow and ∼660 km deep earthquake energy sources along subduction zones allows us to conclude that they are connected with the same slab along the W-directed subduction zones, but they may rather be disconnected along the opposed E-NE-directed slabs, being the deep seismicity controlled by other mechanisms. (author)

  4. Power flow control strategy in distribution network for dc type distributed energy resource at load bus

    International Nuclear Information System (INIS)

    Hanif, A.; Choudhry, M.A.

    2013-01-01

    This research work presents a feed forward power flow control strategy in the secondary distribution network working in parallel with a DC type distributed energy resource (DER) unit with SPWM-IGBT Voltage Source Converter (VSC). The developed control strategy enables the VSC to be used as power flow controller at the load bus in the presence of utility supply. Due to the investigated control strategy, power flow control from distributed energy resource (DER) to common load bus is such that power flows to the load without facing any power quality problem. The technique has an added advantage of controlling power flow without having a dedicated power flow controller. The SPWM-IGBT VSC is serving the purpose of dc-ac converter as well as power flow controller. Simulations for a test system using proposed power flow control strategy are carried out using SimPower Systems toolbox of MATLAB at the rate and Simulink at the rate. The results show that a reliable, effective and efficient operation of DC type DER unit in coordination with main utility network can be achieved. (author)

  5. Energy determines broad pattern of plant distribution in Western Himalaya.

    Science.gov (United States)

    Panda, Rajendra M; Behera, Mukunda Dev; Roy, Partha S; Biradar, Chandrashekhar

    2017-12-01

    Several factors describe the broad pattern of diversity in plant species distribution. We explore these determinants of species richness in Western Himalayas using high-resolution species data available for the area to energy, water, physiography and anthropogenic disturbance. The floral data involves 1279 species from 1178 spatial locations and 738 sample plots of a national database. We evaluated their correlation with 8-environmental variables, selected on the basis of correlation coefficients and principal component loadings, using both linear (structural equation model) and nonlinear (generalised additive model) techniques. There were 645 genera and 176 families including 815 herbs, 213 shrubs, 190 trees, and 61 lianas. The nonlinear model explained the maximum deviance of 67.4% and showed the dominant contribution of climate on species richness with a 59% share. Energy variables (potential evapotranspiration and temperature seasonality) explained the deviance better than did water variables (aridity index and precipitation of the driest quarter). Temperature seasonality had the maximum impact on the species richness. The structural equation model confirmed the results of the nonlinear model but less efficiently. The mutual influences of the climatic variables were found to affect the predictions of the model significantly. To our knowledge, the 67.4% deviance found in the species richness pattern is one of the highest values reported in mountain studies. Broadly, climate described by water-energy dynamics provides the best explanation for the species richness pattern. Both modeling approaches supported the same conclusion that energy is the best predictor of species richness. The dry and cold conditions of the region account for the dominant contribution of energy on species richness.

  6. 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

  7. 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.

  8. Adoption and supply of a distributed energy technology

    Science.gov (United States)

    Strachan, Neil Douglas

    2000-12-01

    Technical and economic developments in distributed generation (DG) represent an opportunity for a radically different energy market paradigm, and potentially significant cuts in global carbon emissions. This thesis investigates DG along two interrelated themes: (1) Early adoption and supply of the DG technology of internal combustion (IC) engine cogeneration. (2) Private and social cost implications of DG for private investors and within an energy system. IC engine cogeneration of both power and heat has been a remarkable success in the Netherlands with over 5,000 installations and 1,500MWe of installed capacity by 1997. However, the technology has struggled in the UK with an installed capacity of 110Mwe, fulfilling only 10% of its large estimated potential. An investment simulation model of DG investments in the UK and Netherlands was used, together with analysis of site level data on all DG adoptions from 1985 through 1997. In the UK over 60% of the early installations were sized too small (sales to the grid. Larger units can be sized for on-site heat requirements with electricity export providing revenue and aiding in management of energy networks. A comparison of internal and external costs of three distributed and three centralized generation technologies over a range of heat to power ratios (HPR) was made. Micro-turbines were found to be the lowest cost technology, especially at higher heat loads. Engines are also very competitive providing their NOx and CO emissions are controlled. A cost optimization program was used to develop an optimal green-field supply mix for Florida and New York. (Abstract shortened by UMI.)

  9. Cloning, characterization and tissue distribution of the rat ATP-binding cassette (ABC) transporter ABC2/ABCA2.

    OpenAIRE

    Zhao, L X; Zhou, C J; Tanaka, A; Nakata, M; Hirabayashi, T; Amachi, T; Shioda, S; Ueda, K; Inagaki, N

    2000-01-01

    The ABC1 (ABCA) subfamily of the ATP-binding cassette (ABC) transporter superfamily has a structural feature that distinguishes it from other ABC transporters. Here we report the cloning, molecular characterization and tissue distribution of ABC2/ABCA2, which belongs to the ABC1 subfamily. Rat ABC2 is a protein of 2434 amino acids that has 44.5%, 40.0% and 40.8% identity with mouse ABC1/ABCA1, human ABC3/ABCA3 and human ABCR/ABCA4 respectively. Immunoblot analysis showed that proteins of 260 ...

  10. 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

  11. Exergy efficient production, storage and distribution of solar energy

    Energy Technology Data Exchange (ETDEWEB)

    Sandnes, Bjoernar

    2003-07-01

    There are two main themes in this thesis. 1) Exergy efficient utilization of solar energy, where the introduction of alternative technologies such as photovoltaic/thermal collectors and phase change energy storage in a low temperature solar system is investigated. 2) The possibility of storing thermal energy in supercooled liquids is investigated. The introductory chapters introduce the concept of exergy, and focus on the use of solar heat as an inherently low quality source for covering low quality demands associated with space heating and hot water. The different stages of solar energy production, storage, and distribution of heat is discussed, with emphasis on exergy relevant issues. With the low temperature solar heating system as background, the introduction of some additional technologies that are investigated. A section of this thesis presents a study of a small scale PV/T collector as a possible component in a low temperature system. In another section the instrumentation that has been built for studies of full-size PV and thermal systems is described, and the possibility of using the PV unit outputs as parameters for controlling the thermal system operation is briefly discussed. It is suggested that the design of the PV/T unit in terms of whether priority should be given to electricity or heat production should be based on how consumption of high quality auxiliary energy is minimized, and not on adding up the combined exergy which is being produced. Solar combisystems require larger heat storage capacities compared to the more common solar hot water systems. Increased volumetric heat storage capacity can be achieved by latent heat storage systems where thermal energy is stored as heat of fusion in phase change materials (PCMs). A section presents a study where spherically encapsulated PCM is incorporated in a solar heat store. Solar combisystems are often complex, and have a relatively large number of interacting components. Another section describes a

  12. 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.

  13. Patterns of inequality: Dynamics of income distribution in USA and global energy consumption distribution

    Science.gov (United States)

    Banerjee, Anand; Yakovenko, Victor

    2010-03-01

    Applying the principle of entropy maximization, we argued that the distribution of money in a closed economic system should be exponential [1], see also recent review [2]. In this talk, we show that income distribution in USA is exponential for the majority of population (about 97%). However, the high-income tail follows a power law and is highly dynamical, i.e., out of equilibrium. The fraction of income going to the tail swelled to 20% of all income in 2000 and 2006 at the peaks of speculative bubbles followed by spectacular crashes. Next, we analyze the global distribution of energy consumption per capita among different countries. In the first approximation, it is reasonably well captured by the exponential function. Comparing the data for 1990 and 2005, we observe that the distribution is getting closer to the exponential, presumably as a result of globalization of the world economy.[4pt] [1] A. A. Dragulescu and V. M. Yakovenko, Eur. Phys. J. B 17, 723 (2000). [2] V. M. Yakovenko and J. B. Rosser, to appear in Rev. Mod. Phys. (2009), arXiv:0905.1518.

  14. Beta 1- and beta 2-adrenergic 125I-pindolol binding sites in the interpeduncular nucleus of the rat: Normal distribution and the effects of deafferentation

    International Nuclear Information System (INIS)

    Battisti, W.P.; Artymyshyn, R.P.; Murray, M.

    1989-01-01

    The plasticity of the beta 1- and beta 2-adrenergic receptor subtypes was examined in the interpeduncular nucleus (IPN) of the adult rat. The beta-adrenergic receptor antagonist 125I-pindolol (125I-PIN) was used in conjunction with the selective subtype antagonists ICI 118,551 and ICI 89,406 to determine the subnuclear distribution of beta 1- and beta 2-adrenergic receptors in this nucleus and to correlate the receptor distribution with the distribution of both noradrenergic afferents from the locus coeruleus (LC) and non-noradrenergic afferents from the fasiculus retroflexus (FR). The density of these binding sites was examined following lesions that decreased (LC lesions) or increased (FR lesions) the density of the noradrenergic projection in the IPN. Quantitative radioautography indicated that beta 1-labeled binding sites account for the larger percentage of binding sites in the IPN. The beta 1-binding sites are densest in those subnuclei that receive a noradrenergic projection from the LC: the central, rostral, and intermediate subnuclei. beta 1-binding sites are algo homogeneously distributed throughout the lateral subnuclei, where there is no detectable noradrenergic innervation. beta 2-binding sites have a more restricted distribution. They are concentrated in the ventral half of the lateral subnuclei, where they account for 70% of total 125I-PIN binding sites. beta 2-binding sites are also present along the ventral border of the IPN. Some of this labeling extends into the central and intermediate subnuclei. Bilateral lesions of the LC, which selectively remove noradrenergic innervation to the IPN, result in an increase in the beta 1-binding sites. Bilateral lesions of the FR, which remove the major cholinergic and peptidergic input from the IPN, elicit an increase in noradrenergic projections and a decrease in beta 1-binding sites

  15. 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.

  16. 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.

  17. 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.

  18. Influence of testosterone on the distribution of 65Zn-binding proteins in the prostate and seminal vesicles of rats

    International Nuclear Information System (INIS)

    Arlt, R.; Foerster, R.; Scherr, F.; Guenther, T.

    1977-01-01

    65 Zn (7.4 MBq; 200 μCi) was injected intravenously into normal, castrated and castrated, testosteronesubstituted rats. After 1,24 and 48 hours, the distribution of 65 Zn-binding proteins in the 100,000 g supernatant of the prostate and seminal vesicles was investigated by separation on Sephadex G 100. The prostate and seminal vesicles from any one rat showed the same distribution pattern of 65 Zn-proteins. In castrated rats, the incorporation of 65 Zn was, however, 5-6 times lower than in the normal or castrated, testosterone-substituted rats. One hour after the injection, the highest activity of 65 Zn was found in proteins in the molecular weight range above 100,000. After 48 hours the greatest proportion of 65 Zn was present in the protein peak corresponding to 28,000 Daltons. (orig.) 891 AJ [de

  19. 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.

  20. Energy distributions of neutral species ejected from well-characterized surfaces measured by means of multiphoton resonance ionization spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ishikawa, D.; Ishigami, R.; Dhole, S.D.; Morita, K. E-mail: k-morita@mail.nucl.nagoya-u.ac.jp

    2000-04-01

    The energy distributions of neutral atoms ejected from the polycrystalline Cu target, the Si(1 1 1)-7x7 surface, and the Si(1 1 1)-''5 x 5''-Cu surface by 5 keV Ar{sup +} ion bombardment have been measured with very high efficiency by means of the multi-photon resonance ionization spectroscopy, in order to obtain the surface binding energies. The energy distributions for Cu from polycrystalline Cu target, Si from the Si(1 1 1)-7x7 surface, and Cu from the Si(1 1 1)-''5 x 5''-Cu surface have been found to have a peak at energies of around 3.0, 5.0 and 1.5 eV, and the function shapes of high energy tails to be proportional to E{sup -1.9}, E{sup -1.2} and E{sup -1.3}, respectively. Based on the linear collision cascade theory, the surface binding energies are determined to be 5.7, 6.0 and 2.0 eV, and the power factor m in the power law approximation to the Thomas-Fermi potential are determined to be 0.1, 0.4 and 0.3 for Cu from the Cu polycrystalline, Si from the Si(1 1 1)-7x7 surface, and Cu from the Si(1 1 1)-''5 x 5''-Cu surface, respectively. In conclusion, the results indicate that the energy distributions of ejected particles are well characterized by the linear collision cascade theory developed by Sigmund.

  1. Evaluation Framework and Tools for Distributed Energy Resources

    Energy Technology Data Exchange (ETDEWEB)

    Gumerman, Etan Z.; Bharvirkar, Ranjit R.; LaCommare, Kristina Hamachi; Marnay , Chris

    2003-02-01

    The Energy Information Administration's (EIA) 2002 Annual Energy Outlook (AEO) forecast anticipates the need for 375 MW of new generating capacity (or about one new power plant) per week for the next 20 years, most of which is forecast to be fueled by natural gas. The Distributed Energy and Electric Reliability Program (DEER) of the Department of Energy (DOE), has set a national goal for DER to capture 20 percent of new electric generation capacity additions by 2020 (Office of Energy Efficiency and Renewable Energy 2000). Cumulatively, this amounts to about 40 GW of DER capacity additions from 2000-2020. Figure ES-1 below compares the EIA forecast and DEER's assumed goal for new DER by 2020 while applying the same definition of DER to both. This figure illustrates that the EIA forecast is consistent with the overall DEER DER goal. For the purposes of this study, Berkeley Lab needed a target level of small-scale DER penetration upon which to hinge consideration of benefits and costs. Because the AEO2002 forecasted only 3.1 GW of cumulative additions from small-scale DER in the residential and commercial sectors, another approach was needed to estimate the small-scale DER target. The focus here is on small-scale DER technologies under 500 kW. The technology size limit is somewhat arbitrary, but the key results of interest are marginal additional costs and benefits around an assumed level of penetration that existing programs might achieve. Berkeley Lab assumes that small-scale DER has the same growth potential as large scale DER in AEO2002, about 38 GW. This assumption makes the small-scale goal equivalent to 380,000 DER units of average size 100 kW. This report lays out a framework whereby the consequences of meeting this goal might be estimated and tallied up. The framework is built around a list of major benefits and a set of tools that might be applied to estimate them. This study lists some of the major effects of an emerging paradigm shift away from

  2. Electron energy distribution function control in gas discharge plasmas

    International Nuclear Information System (INIS)

    Godyak, V. A.

    2013-01-01

    The formation of the electron energy distribution function (EEDF) and electron temperature in low temperature gas discharge plasmas is analyzed in frames of local and non-local electron kinetics. It is shown, that contrary to the local case, typical for plasma in uniform electric field, there is the possibility for EEDF modification, at the condition of non-local electron kinetics in strongly non-uniform electric fields. Such conditions “naturally” occur in some self-organized steady state dc and rf discharge plasmas, and they suggest the variety of artificial methods for EEDF modification. EEDF modification and electron temperature control in non-equilibrium conditions occurring naturally and those stimulated by different kinds of plasma disturbances are illustrated with numerous experiments. The necessary conditions for EEDF modification in gas discharge plasmas are formulated

  3. Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

    Science.gov (United States)

    Jamróz, Michał H.

    2013-10-01

    The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.

  4. Kinetic energy distributions of ions after surface collisions

    International Nuclear Information System (INIS)

    Short, R.T.; Todd, P.J.; Grimm, C.C.

    1991-01-01

    As a part of the development of an organic ion microprobe, to be used for imaging of particular organic compounds in biological tissue, various methods of quadrupole-based tandem mass spectroscopy (MS/MS) have been investigated. High transmission efficiency is essential for the success of the organic ion microprobe, due to expected low analyte concentrations in biological tissue and the potential for sample damage from prolonged exposure to the primary ion beam. MS/MS is necessary for organic ion imaging because of the complex nature of the biological matrices. The goal of these studies of was to optimize the efficiency of daughter ion production and transmission by first determining daughter ion properties and then designing ion optics based on those properties. The properties of main interest are daughter ion kinetic energy and angular distribution. 1 fig

  5. SNSEDextend: SuperNova Spectral Energy Distributions extrapolation toolkit

    Science.gov (United States)

    Pierel, Justin D. R.; Rodney, Steven A.; Avelino, Arturo; Bianco, Federica; Foley, Ryan J.; Friedman, Andrew; Hicken, Malcolm; Hounsell, Rebekah; Jha, Saurabh W.; Kessler, Richard; Kirshner, Robert; Mandel, Kaisey; Narayan, Gautham; Filippenko, Alexei V.; Scolnic, Daniel; Strolger, Louis-Gregory

    2018-05-01

    SNSEDextend extrapolates core-collapse and Type Ia Spectral Energy Distributions (SEDs) into the UV and IR for use in simulations and photometric classifications. The user provides a library of existing SED templates (such as those in the authors' SN SED Repository) along with new photometric constraints in the UV and/or NIR wavelength ranges. The software then extends the existing template SEDs so their colors match the input data at all phases. SNSEDextend can also extend the SALT2 spectral time-series model for Type Ia SN for a "first-order" extrapolation of the SALT2 model components, suitable for use in survey simulations and photometric classification tools; as the code does not do a rigorous re-training of the SALT2 model, the results should not be relied on for precision applications such as light curve fitting for cosmology.

  6. Theoretical characterization of electron energy distribution function in RF plasmas

    International Nuclear Information System (INIS)

    Capitelli, M.; Capriati, G.; Dilonardo, M.; Gorse, C.; Longo, S.

    1993-01-01

    Different methods for the modeling of low-temperature plasmas of both technological and fundamental interest are discussed. The main concept of all these models is the electron energy distribution function (eedf) which is necessary to calculate the rate coefficients for any chemical reaction involving electrons. Results of eedf calculations in homogeneous SF 6 and SiH 4 plasmas are discussed based on solution of the time-dependent Boltzmann equation. The space-dependent eedf in an RF discharge in He is calculated taking into account the sheath oscillations by a Monte Carlo model assuming the plasma heating mechanism and the electric field determined by using a fluid model. The need to take into account the ambipolar diffusion of electrons in RF discharge modeling is stressed. A self-consistent model based on coupling the equations of the fluid model and the chemical kinetics ones is presented. (orig.)

  7. Power electronics for renewable and distributed energy systems a sourcebook of topologies, control and integration

    CERN Document Server

    Chakraborty, Sudipta; Kramer, William E

    2013-01-01

    While most books approach power electronics and renewable energy as two separate subjects, Power Electronics for Renewable and Distributed Energy Systems takes an integrative approach; discussing power electronic converters topologies, controls and integration that are specific to the renewable and distributed energy system applications. An overview of power electronic technologies is followed by the introduction of various renewable and distributed energy resources that includes photovoltaics, wind, small hydroelectric, fuel cells, microturbines and variable speed generation. Energy storage s

  8. Distribution and binding of [14C]acrylamide to macromolecules in SENCAR and BALB/c mice following oral and topical administration

    International Nuclear Information System (INIS)

    Carlson, G.P.; Weaver, P.M.

    1985-01-01

    To determine if differences in acrylamide distribution or its binding to DNA could be responsible for the reported higher incidence of skin papillomas observed after oral administration compared to topical application, [ 14 C]acrylamide was administered by topical application and oral intubation to male SENCAR and BALB/mice. Portions of lung, liver, stomach, testes, and skin were removed, and 14 C was measured at 15 min, 30 min, 1, 6, 12, 24, and 48 hr. Binding to DNA, RNA, and protein was measured at 6 and 48 hr. Following oral administration, few strain differences in distribution or binding were noted. After topical application, SENCAR mice generally showed higher tissue concentrations than did the BALB/c mice at the early time periods but not at the later ones. Comparing the two routes, comparable concentrations were observed in all tissues except the skin where the amount of [ 14 C]acrylamide after topical application was approximately 100 times that observed after oral administration. At 48 hr, binding to DNA was sevenfold higher after topical than after oral administration. The effect of route on papilloma formation cannot be explained, therefore, on the basis of either a difference in distribution or binding to DNA in the target organ. The binding of acrylamide to DNA in skin was similar in both SENCAR and BALB/c mice indicating that the much greater susceptibility of the SENCAR mice to tumorigenesis cannot be explained simply on the basis of distribution or macromolecular binding

  9. 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.

  10. Space and energy. [space systems for energy generation, distribution and control

    Science.gov (United States)

    Bekey, I.

    1976-01-01

    Potential contributions of space to energy-related activities are discussed. Advanced concepts presented include worldwide energy distribution to substation-sized users using low-altitude space reflectors; powering large numbers of large aircraft worldwide using laser beams reflected from space mirror complexes; providing night illumination via sunlight-reflecting space mirrors; fine-scale power programming and monitoring in transmission networks by monitoring millions of network points from space; prevention of undetected hijacking of nuclear reactor fuels by space tracking of signals from tagging transmitters on all such materials; and disposal of nuclear power plant radioactive wastes in space.

  11. 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.

  12. Data intensive high energy physics analysis in a distributed cloud

    Science.gov (United States)

    Charbonneau, A.; Agarwal, A.; Anderson, M.; Armstrong, P.; Fransham, K.; Gable, I.; Harris, D.; Impey, R.; Leavett-Brown, C.; Paterson, M.; Podaima, W.; Sobie, R. J.; Vliet, M.

    2012-02-01

    We show that distributed Infrastructure-as-a-Service (IaaS) compute clouds can be effectively used for the analysis of high energy physics data. We have designed a distributed cloud system that works with any application using large input data sets requiring a high throughput computing environment. The system uses IaaS-enabled science and commercial clusters in Canada and the United States. We describe the process in which a user prepares an analysis virtual machine (VM) and submits batch jobs to a central scheduler. The system boots the user-specific VM on one of the IaaS clouds, runs the jobs and returns the output to the user. The user application accesses a central database for calibration data during the execution of the application. Similarly, the data is located in a central location and streamed by the running application. The system can easily run one hundred simultaneous jobs in an efficient manner and should scale to many hundreds and possibly thousands of user jobs.

  13. Spectrophotometry of Wolf-Rayet stars. I - Continuum energy distributions

    Science.gov (United States)

    Morris, Patrick W.; Brownsberger, Kenneth R.; Conti, Peter S.; Massey, Philip; Vacca, William D.

    1993-01-01

    All available low-resolution IUE spectra are assembled for Galactic, LMC, and SMC W-R stars and are merged with ground-based optical and NIR spectra in order to collate in a systematic fashion the shapes of these energy distributions over the wavelength range 0.1-1 micron. They can be consistently fitted by a power law of the form F(lambda) is approximately equal to lambda exp -alpha over the range 1500-9000 A to derive color excesses E(B-V) and spectral indices by removing the 2175-A interstellar absorption feature. The WN star color excesses derived are found to be in good agreement with those of Schmutz and Vacca (1991) and Koesterke et al. (1991). Significant heterogeneity in spectral index values was generally seen with any given subtype, but the groups consisting of the combined set of Galactic and LMC W-R stars, the separate WN and WC sequences, and the Galactic and LMC W-R stars all showed a striking and consistent Gaussian-like frequency distribution of values.

  14. Data intensive high energy physics analysis in a distributed cloud

    International Nuclear Information System (INIS)

    Charbonneau, A; Impey, R; Podaima, W; Agarwal, A; Anderson, M; Armstrong, P; Fransham, K; Gable, I; Harris, D; Leavett-Brown, C; Paterson, M; Sobie, R J; Vliet, M

    2012-01-01

    We show that distributed Infrastructure-as-a-Service (IaaS) compute clouds can be effectively used for the analysis of high energy physics data. We have designed a distributed cloud system that works with any application using large input data sets requiring a high throughput computing environment. The system uses IaaS-enabled science and commercial clusters in Canada and the United States. We describe the process in which a user prepares an analysis virtual machine (VM) and submits batch jobs to a central scheduler. The system boots the user-specific VM on one of the IaaS clouds, runs the jobs and returns the output to the user. The user application accesses a central database for calibration data during the execution of the application. Similarly, the data is located in a central location and streamed by the running application. The system can easily run one hundred simultaneous jobs in an efficient manner and should scale to many hundreds and possibly thousands of user jobs.

  15. Distributional and regional economic impact of energy taxes in Belgium

    International Nuclear Information System (INIS)

    Vandyck, Toon; Van Regemorter, Denise

    2014-01-01

    We analyse the macroeconomic and distributional effects of increased oil excises in Belgium by combining a regional Computable General Equilibrium (CGE) model with a microsimulation framework that exploits the rich detail of household-level data. The link between the CGE model and the microlevel is top–down, feeding changes in commodity prices, factor returns and employment by sector into a microsimulation model. The results suggest that policymakers face an equity-efficiency trade-off driven by the choice of revenue recycling options. When the additional revenue is used to raise welfare transfers to households, the reform is beneficial for lower income groups, but output levels decrease in all regions. However, when the energy tax revenue is used to lower distortionary labour taxes, the tax shift is slightly regressive. In this case, national GDP is hardly affected but regional production levels diverge. The impact of the environmental tax reform on income distribution depends strongly on changes in factor prices and welfare payments, whereas sector composition is an important determinant for regional impact variation. - Highlights: • We study the impact of oil excises across regions and households in Belgium. • Lower income groups gain if the revenue is used to raise welfare payments. • If labour taxes are reduced, the reform is only slightly regressive. • The differential impact across households is driven by factor price changes. • Sector composition is a crucial determinant for impact variation across regions

  16. A modal approach to modeling spatially distributed vibration energy dissipation.

    Energy Technology Data Exchange (ETDEWEB)

    Segalman, Daniel Joseph

    2010-08-01

    The nonlinear behavior of mechanical joints is a confounding element in modeling the dynamic response of structures. Though there has been some progress in recent years in modeling individual joints, modeling the full structure with myriad frictional interfaces has remained an obstinate challenge. A strategy is suggested for structural dynamics modeling that can account for the combined effect of interface friction distributed spatially about the structure. This approach accommodates the following observations: (1) At small to modest amplitudes, the nonlinearity of jointed structures is manifest primarily in the energy dissipation - visible as vibration damping; (2) Correspondingly, measured vibration modes do not change significantly with amplitude; and (3) Significant coupling among the modes does not appear to result at modest amplitudes. The mathematical approach presented here postulates the preservation of linear modes and invests all the nonlinearity in the evolution of the modal coordinates. The constitutive form selected is one that works well in modeling spatially discrete joints. When compared against a mathematical truth model, the distributed dissipation approximation performs well.

  17. Distribution and biological role of the oligopeptide-binding protein (OppA) in Xanthomonas species.

    Science.gov (United States)

    Oshiro, Elisa E; Tavares, Milene B; Suzuki, Celso F; Pimenta, Daniel C; Angeli, Claudia B; de Oliveira, Julio C F; Ferro, Maria I T; Ferreira, Luis C S; Ferreira, Rita C C

    2010-04-01

    In this study we investigated the prevalence of the oppA gene, encoding the oligopeptide binding protein (OppA) of the major bacterial oligopeptide uptake system (Opp), in different species of the genus Xanthomonas. The oppA gene was detected in two Xanthomonas axonopodis strains among eight tested Xanthomonas species. The generation of an isogenic oppA-knockout derivative of the Xac 306 strain, showed that the OppA protein neither plays a relevant role in oligopeptide uptake nor contributes to the infectivity and multiplication of the bacterial strain in leaves of sweet orange (Citrus sinensis) and Rangpur lime (Citrus limonia). Taken together these results suggest that the oppA gene has a recent evolutionary history in the genus and does not contribute in the physiology or pathogenesis of X. axonopodis.

  18. Distribution and biological role of the oligopeptide-binding protein (OppA in Xanthomonas species

    Directory of Open Access Journals (Sweden)

    Elisa E. Oshiro

    2010-01-01

    Full Text Available In this study we investigated the prevalence of the oppA gene, encoding the oligopeptide binding protein (OppA of the major bacterial oligopeptide uptake system (Opp, in different species of the genus Xanthomonas. The oppA gene was detected in two Xanthomonas axonopodis strains among eight tested Xanthomonas species. The generation of an isogenic oppA-knockout derivative of the Xac 306 strain, showed that the OppA protein neither plays a relevant role in oligopeptide uptake nor contributes to the infectivity and multiplication of the bacterial strain in leaves of sweet orange (Citrus sinensis and Rangpur lime (Citrus limonia. Taken together these results suggest that the oppA gene has a recent evolutionary history in the genus and does not contribute in the physiology or pathogenesis of X. axonopodis.

  19. 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.

  20. 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.

  1. 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

  2. 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)

  3. A smart monitoring infrastructure design for distributed renewable energy systems

    International Nuclear Information System (INIS)

    Kabalci, Ersan

    2015-01-01

    Highlights: • A smart grid model for renewable energy sources is proposed in this study. • The renewable energy conversion system is constituted with solar plants and full bridge inverter. • The power line communication is performed with QPSK modulation. • The transmission line that has 25 km length is modelled with real-time parameters. • The efficiency of system is analysed by comparing transmitted and received data. - Abstract: The automatic meter reading is essentially required in renewable grids as in conventional grids. It is intended to propose a reliable measurement system that is validated in a photovoltaic power system to meet the requirement of a renewable grid. In the presented study, the photovoltaic plants are controlled by using a widely known maximum power point tracking algorithm that is named as “Perturb and Observe”. The distribution line at the output of inverter is modelled according to realistic parameters of 25 km line. Besides carrying the generated line voltage, the grid is used as a transmission medium for the generated power measurements of photovoltaic plants and power consumptions of load plants separately. The modem constituting the power line communication manages the dual-channel transfer and transmits the consumed energy ratios of the load plants. One of the modems is located at the output of voltage source inverter and the other one of the load plants. The power consumption values of each load plants are individually measured and successfully transmitted to monitoring section in the modelled system. The obtained data that is only used for monitoring in this application can also be evaluated for automatic meter reading applications

  4. Electricity purchase agreements and distributed energy policies for anaerobic digesters

    International Nuclear Information System (INIS)

    Binkley, David; Harsh, Stephen; Wolf, Christopher A.; Safferman, Steven; Kirk, Dana

    2013-01-01

    Anaerobic digestion is increasingly recognized for its ability to produce renewable energy and reduce greenhouse gas emissions from livestock operations. In 2010, there were 2645 U.S. dairy farms with herd sizes large enough to support anaerobic digesters, yet only 156 systems were in operation (U.S. Environmental Protection Agency (U.S. EPA), 2010a. Market Opportunities for Biogas Recovery Systems at U.S. Livestock Facilities. AgSTAR Program; U.S. Environmental Protection Agency (U.S. EPA), 2011. Operational Anaerobic Digesters, Sorted by State (Dairy). AgSTAR Program.). This study analyzes the net present value of digester systems under alternative electricity purchase agreements and how returns are affected by standby charges, net metering policies and the use of feed-in-tariffs. In order for digester potential to be fully realized on a state or national level, changes to distributed energy policy are required. Results indicated that standby charges can reduce revenues from offsetting electricity by an average of nearly 20%. Net metering rules limit participation among larger farms and negatively affect profitability by restricting engine–generator size. Lastly, the effectiveness of a fixed price feed-in-tariff policy for digesters is significantly affected by project size differentiation. Digester energy policies are similar nationwide, making this study useful for government regulatory agencies and digester owners throughout the U.S. - Highlights: ► Anaerobic digester net present value was examined over a range of herd sizes. ► Standby charges reduce electricity sales revenues by an average of nearly 20%. ► Net metering rules reduce profitability by restricting engine–generator size. ► Feed-in-tariffs for digesters are significantly affected by project size.

  5. Probability distributions in conservative energy exchange models of multiple interacting agents

    International Nuclear Information System (INIS)

    Scafetta, Nicola; West, Bruce J

    2007-01-01

    Herein we study energy exchange models of multiple interacting agents that conserve energy in each interaction. The models differ regarding the rules that regulate the energy exchange and boundary effects. We find a variety of stochastic behaviours that manifest energy equilibrium probability distributions of different types and interaction rules that yield not only the exponential distributions such as the familiar Maxwell-Boltzmann-Gibbs distribution of an elastically colliding ideal particle gas, but also uniform distributions, truncated exponential distributions, Gaussian distributions, Gamma distributions, inverse power law distributions, mixed exponential and inverse power law distributions, and evolving distributions. This wide variety of distributions should be of value in determining the underlying mechanisms generating the statistical properties of complex phenomena including those to be found in complex chemical reactions

  6. Energy flow models for the estimation of technical losses in distribution network

    International Nuclear Information System (INIS)

    Au, Mau Teng; Tan, Chin Hooi

    2013-01-01

    This paper presents energy flow models developed to estimate technical losses in distribution network. Energy flow models applied in this paper is based on input energy and peak demand of distribution network, feeder length and peak demand, transformer loading capacity, and load factor. Two case studies, an urban distribution network and a rural distribution network are used to illustrate application of the energy flow models. Results on technical losses obtained for the two distribution networks are consistent and comparable to network of similar types and characteristics. Hence, the energy flow models are suitable for practical application.

  7. 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.

  8. 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

  9. Autoradiographic analysis of the in vivo distribution of 3H-imipramine and 3H-desipramine in brain: Comparison to in vitro binding patterns

    International Nuclear Information System (INIS)

    Duncan, G.E.; Paul, I.A.; Fassberg, J.B.; Powell, K.R.; Stumpf, W.E.; Breese, G.R.

    1991-01-01

    Using high resolution autoradiographic techniques, the distribution of radioactivity in forebrain and brainstem was assessed after 4 injection of 3H-impramine or 3H-desipramine. Results were compared with regional binding of the drugs to brain sections in vitro. Similar topographic binding of 3H-imipramine and 3H-desipramine was observed in vitro among brain regions, except in the paraventricular nucleus of the hypothalamus and locus coeruleus, where binding was greater for 3H-desipramine. For both 3H-desipramine and 3H-imipramine, some brain regions that exhibited high binding in vitro also showed high accumulation after in vivo injection. However, certain regions that contained high densities of binding sites for the antidepressant drugs as measured by in vitro binding showed very low accumulation of radioactivity after in vivo treatment. Such regions included the dentate gyrus of the hippocampus, layer 1 of piriform cortex, caudate-putamen, pontine and midbrain central gray, and cerebellar granular layer. Compared to in vitro binding of the drugs, the distribution of imipramine and desipramine in vivo appears more anatomically selective. For imipramine, primary sites of action in vivo, as indicated by the topographic distribution in brain, appear to be the locus coeruleus, hippocampus, lateral septal nucleus, and amygdala. For desipramine, the greatest accumulation in vivo was found in the locus coeruleus, paraventricular nucleus of the hypothalamus, and anterior thalamic nuclei

  10. Foundational Report Series: Advanced Distribution Management Systems for Grid Modernization, DMS Integration of Distributed Energy Resources and Microgrids

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Ravindra [Argonne National Lab. (ANL), Argonne, IL (United States); Reilly, James T. [Reilly Associates, Pittston, PA (United States); Wang, Jianhui [Argonne National Lab. (ANL), Argonne, IL (United States); Lu, Xiaonan [Argonne National Lab. (ANL), Argonne, IL (United States); Kang, Ning [Argonne National Lab. (ANL), Argonne, IL (United States)

    2017-03-01

    Deregulation of the electric utility industry, environmental concerns associated with traditional fossil fuel-based power plants, volatility of electric energy costs, Federal and State regulatory support of “green” energy, and rapid technological developments all support the growth of Distributed Energy Resources (DERs) in electric utility systems and ensure an important role for DERs in the smart grid and other aspects of modern utilities. DERs include distributed generation (DG) systems, such as renewables; controllable loads (also known as demand response); and energy storage systems. This report describes the role of aggregators of DERs in providing optimal services to distribution networks, through DER monitoring and control systems—collectively referred to as a Distributed Energy Resource Management System (DERMS)—and microgrids in various configurations.

  11. 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

  12. 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...

  13. Design, modeling, simulation and evaluation of a distributed energy system

    Science.gov (United States)

    Cultura, Ambrosio B., II

    This dissertation presents the design, modeling, simulation and evaluation of distributed energy resources (DER) consisting of photovoltaics (PV), wind turbines, batteries, a PEM fuel cell and supercapacitors. The distributed energy resources installed at UMass Lowell consist of the following: 2.5kW PV, 44kWhr lead acid batteries and 1500W, 500W & 300W wind turbines, which were installed before year 2000. Recently added to that are the following: 10.56 kW PV array, 2.4 kW wind turbine, 29 kWhr Lead acid batteries, a 1.2 kW PEM fuel cell and 4-140F supercapacitors. Each newly added energy resource has been designed, modeled, simulated and evaluated before its integration into the existing PV/Wind grid-connected system. The Mathematical and Simulink model of each system was derived and validated by comparing the simulated and experimental results. The Simulated results of energy generated from a 10.56kW PV system are in good agreement with the experimental results. A detailed electrical model of a 2.4kW wind turbine system equipped with a permanent magnet generator, diode rectifier, boost converter and inverter is presented. The analysis of the results demonstrates the effectiveness of the constructed simulink model, and can be used to predict the performance of the wind turbine. It was observed that a PEM fuel cell has a very fast response to load changes. Moreover, the model has validated the actual operation of the PEM fuel cell, showing that the simulated results in Matlab Simulink are consistent with the experimental results. The equivalent mathematical equation, derived from an electrical model of the supercapacitor, is used to simulate its voltage response. The model is completely capable of simulating its voltage behavior, and can predict the charge time and discharge time of voltages on the supercapacitor. The bi-directional dc-dc converter was designed in order to connect the 48V battery bank storage to the 24V battery bank storage. This connection was

  14. Vitamin D-dependent rat renal calcium-binding protein: development of a radioimmunoassay, tissue distribution, and immunologic identification

    International Nuclear Information System (INIS)

    Sonnenberg, J.; Pansini, A.R.; Christakos, S.

    1984-01-01

    A sensitive double antibody RIA has been developed for the 28,000 mol wt rat renal vitamin D-dependent calcium-binding protein. Using this assay, concentrations of calcium-binding protein (CaBP) as low as 30 ng can be measured. The assay is precise (intraassay variability, 5.0%) and reproductible (interassay variability, 8.2%). Measurements of renal CaBP by RIA showed a good correlation with measurements of CaBP by the chelex resin assay and by polyacrylamide gel analysis by densitometric tracing using a purified CaBP marker. The concentration of CaBP in the vitamin D-replete rat kidney is 7.3 +/- 1.0 (mean +/- SEM) micrograms/mg protein. In vitamin D-deficient rats the level of renal CaBP is 2.6 +/- 0.3 micrograms/mg protein. Tissue distribution of immunoreactive rat renal CaBP showed the highest concentration of CaBP in the rat cerebellum (38.3 +/- 5.1 micrograms/mg protein). Lower concentrations of immunoreactive CaBP were detected in several other rat tissues. No immunoreactive CaBP was detected in rat or human serum. In necropsy human kidney and cerebellum, high levels of immunoreactive CaBP were also detected (1.5 +/- 0.1 and 27.3 +/- 2.1 micrograms/mg protein, respectively). When extracts of rat kidney and brain and human cerebellum and kidney were assayed at several dilutions, immunodisplacement curves parallel to that of pure renal CaBP were observed, indicating immunochemical similarity. Fractionation of extracts of rat cerebellum, human kidney, and human cerebellum on Sephadex G-100 revealed immunoreactivity and calcium-binding activity in the 28,000 mol wt region similar to rat kidney

  15. Energy distribution extraction of negative charges responsible for positive bias temperature instability

    International Nuclear Information System (INIS)

    Ren Shang-Qing; Yang Hong; Wang Wen-Wu; Tang Bo; Tang Zhao-Yun; Wang Xiao-Lei; Xu Hao; Luo Wei-Chun; Zhao Chao; Yan Jiang; Chen Da-Peng; Ye Tian-Chun

    2015-01-01

    A new method is proposed to extract the energy distribution of negative charges, which results from electron trapping by traps in the gate stack of nMOSFET during positive bias temperature instability (PBTI) stress based on the recovery measurement. In our case, the extracted energy distribution of negative charges shows an obvious dependence on energy, and the energy level of the largest energy density of negative charges is 0.01 eV above the conduction band of silicon. The charge energy distribution below that energy level shows strong dependence on the stress voltage. (paper)

  16. Independent Origin and Global Distribution of Distinct Plasmodium vivax Duffy Binding Protein Gene Duplications.

    Directory of Open Access Journals (Sweden)

    Jessica B Hostetler

    2016-10-01

    Full Text Available Plasmodium vivax causes the majority of malaria episodes outside Africa, but remains a relatively understudied pathogen. The pathology of P. vivax infection depends critically on the parasite's ability to recognize and invade human erythrocytes. This invasion process involves an interaction between P. vivax Duffy Binding Protein (PvDBP in merozoites and the Duffy antigen receptor for chemokines (DARC on the erythrocyte surface. Whole-genome sequencing of clinical isolates recently established that some P. vivax genomes contain two copies of the PvDBP gene. The frequency of this duplication is particularly high in Madagascar, where there is also evidence for P. vivax infection in DARC-negative individuals. The functional significance and global prevalence of this duplication, and whether there are other copy number variations at the PvDBP locus, is unknown.Using whole-genome sequencing and PCR to study the PvDBP locus in P. vivax clinical isolates, we found that PvDBP duplication is widespread in Cambodia. The boundaries of the Cambodian PvDBP duplication differ from those previously identified in Madagascar, meaning that current molecular assays were unable to detect it. The Cambodian PvDBP duplication did not associate with parasite density or DARC genotype, and ranged in prevalence from 20% to 38% over four annual transmission seasons in Cambodia. This duplication was also present in P. vivax isolates from Brazil and Ethiopia, but not India.PvDBP duplications are much more widespread and complex than previously thought, and at least two distinct duplications are circulating globally. The same duplication boundaries were identified in parasites from three continents, and were found at high prevalence in human populations where DARC-negativity is essentially absent. It is therefore unlikely that PvDBP duplication is associated with infection of DARC-negative individuals, but functional tests will be required to confirm this hypothesis.

  17. EVALPLOT2007, ENDF Plots Cross Section, Angular Distribution and Energy Distribution

    International Nuclear Information System (INIS)

    2007-01-01

    1 - Description of program or function: EVALPLOT is designed to plot evaluated cross sections in the ENDF/B format. The program plots cross sections, angular distributions, energy distributions and other parameters. IAEA1322/16: This version include the updates up to January 30, 2007. Changes in ENDF/B-VII Format and procedures, as well as the evaluations themselves, make it impossible for versions of the ENDF/B pre-processing codes earlier than PREPRO 2007 (2007 Version) to accurately process current ENDF/B-VII evaluations. The present code can handle all existing ENDF/B-VI evaluations through release 8, which will be the last release of ENDF/B-VI. Modifications from previous versions: Evalplot Vers. 2007-1 (Jan. 2007): - checked against all ENDF/B-VII; - increased page size from 600,000 to 2,400,000; - increased the number of energies vs. legendre coefficients from 20,000 to 80,000 (must be 1/30 page size); - added (n,remainder) to first plot. 2 - Method of solution: In the case of processing neutron and photon cross sections (MF=3 or 23) and parameters (MF=1 or 27), all data in a file (MF) is read, grouped together by type, and plotted. All reactions of a data type appear on the same plot. The data types for MF=1 and 3 (neutrons) are: (1) total, elastic, capture, fission and total inelastic; (2) (n,2n), (n,3n) and (n,n' charged particle); (3) (n,charged particle); (4) particle production (proton, deuteron, etc.) and damage; (5) total, first, second, etc. chance fission; (6) total inelastic, inelastic discrete levels and continuum; (7) (n,p) total and levels (only if levels are given); (8) (n,d) total and levels (only if levels are given); (9) (n,t) total and levels (only if levels are given); (10) (n, 3 He) total and levels (only if levels are given); (11) (n, 4 He) total and levels (only if levels are given); (12) parameters mu-bar, xi and gamma; (13) nu-bar - total, prompt an delayed. The data types for MF=23 and 27 (photons) are: (14) total, coherent

  18. Differences between culture & non-culture confirmed invasive meningococci with a focus on factor H-binding protein distribution.

    Science.gov (United States)

    Clark, Stephen A; Lekshmi, Aiswarya; Lucidarme, Jay; Hao, Li; Tsao, How; Lee-Jones, Lisa; Jansen, Kathrin U; Newbold, Lynne S; Anderson, Annaliesa S; Borrow, Ray

    2016-07-01

    To compare the distribution of capsular groups and factor H-binding protein (fHBP) variants among meningococcal isolates and non-culture clinical specimens and to assess the representativeness of group B isolates amongst group B cases as a whole. A PCR sequencing assay was used to characterise fHBP from non-culture cases confirmed from January 2011 to December 2013. These were compared to genotypic data derived from whole genome analysis of isolates received during the same period. Group W and Y strains were more common among isolates than non-culture strains. The distribution of fHBP variants among group B non-culture cases generally reflected that seen in the corresponding isolates. Nonetheless, the non-culture subset contained a greater proportion of fHBP variant 15/B44, associated with the ST-269 cluster sublineage. Differences in capsular group and fHBP distribution among culture and non-culture cases may be indicative of variation in strain viability, diagnostic practice, disease severity and/or clinical presentation. Future analyses combining clinical case information with laboratory data may help to further explore these differences. Group B isolates provide a good representation of group B disease in E&W and, therefore, can reliably be used in fHBP strain coverage predictions of recently-licensed vaccines. Crown Copyright © 2016. Published by Elsevier Ltd. All rights reserved.

  19. 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

  20. Africa's technology options for renewable energy production and distribution

    CSIR Research Space (South Africa)

    Amigun, B

    2011-12-01

    Full Text Available This chapter presents a critical appraisal of Africa's modern energy technologies for renewable energy. It highlights issues of scale and location-specific attributes. A critical review of different renewable energies is presented, the state...