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Sample records for universal binding energy

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    Science.gov (United States)

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

    2014-02-05

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

  3. 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.

  4. 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)

  5. 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.

  6. 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

  7. 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.

  8. Universal dependence of hydrogen oxidation and evolution reaction activity of platinum-group metals on pH and hydrogen binding energy.

    Science.gov (United States)

    Zheng, Jie; Sheng, Wenchao; Zhuang, Zhongbin; Xu, Bingjun; Yan, Yushan

    2016-03-01

    Understanding how pH affects the activity of hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) is key to developing active, stable, and affordable HOR/HER catalysts for hydroxide exchange membrane fuel cells and electrolyzers. A common linear correlation between hydrogen binding energy (HBE) and pH is observed for four supported platinum-group metal catalysts (Pt/C, Ir/C, Pd/C, and Rh/C) over a broad pH range (0 to 13), suggesting that the pH dependence of HBE is metal-independent. A universal correlation between exchange current density and HBE is also observed on the four metals, indicating that they may share the same elementary steps and rate-determining steps and that the HBE is the dominant descriptor for HOR/HER activities. The onset potential of CO stripping on the four metals decreases with pH, indicating a stronger OH adsorption, which provides evidence against the promoting effect of adsorbed OH on HOR/HER.

  9. Hydrogen fuel - Universal energy

    Science.gov (United States)

    Prince, A. G.; Burg, J. A.

    The technology for the production, storage, transmission, and consumption of hydrogen as a fuel is surveyed, with the physical and chemical properties of hydrogen examined as they affect its use as a fuel. Sources of hydrogen production are described including synthesis from coal or natural gas, biomass conversion, thermochemical decomposition of water, and electrolysis of water, of these only electrolysis is considered economicially and technologically feasible in the near future. Methods of production of the large quantities of electricity required for the electrolysis of sea water are explored: fossil fuels, hydroelectric plants, nuclear fission, solar energy, wind power, geothermal energy, tidal power, wave motion, electrochemical concentration cells, and finally ocean thermal energy conversion (OTEC). The wind power and OTEC are considered in detail as the most feasible approaches. Techniques for transmission (by railcar or pipeline), storage (as liquid in underwater or underground tanks, as granular metal hydride, or as cryogenic liquid), and consumption (in fuel cells in conventional power plants, for home usage, for industrial furnaces, and for cars and aircraft) are analyzed. The safety problems of hydrogen as a universal fuel are discussed, noting that they are no greater than those for conventional fuels.

  10. First calculation of the deuteron binding energy

    International Nuclear Information System (INIS)

    Schaegger, B.

    2012-01-01

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

  11. 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

  12. 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.

  13. 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....

  14. 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.

  15. 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

  16. Dark energy and universal antigravitation

    International Nuclear Information System (INIS)

    Chernin, A D

    2008-01-01

    Universal antigravitation, a new physical phenomenon discovered astronomically at distances of 5 to 8 billion light years, manifests itself as cosmic repulsion that acts between distant galaxies and overcomes their gravitational attraction, resulting in the accelerating expansion of the Universe. The source of the antigravitation is not galaxies or any other bodies of nature but a previously unknown form of mass/energy that has been termed dark energy. Dark energy accounts for 70 to 80% of the total mass and energy of the Universe and, in macroscopic terms, is a kind of continuous medium that fills the entire space of the Universe and is characterized by positive density and negative pressure. With its physical nature and microscopic structure unknown, dark energy is among the most critical challenges fundamental science faces in the twenty-first century. (physics of our days)

  17. 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.

  18. 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.

  19. 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.

  20. 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

  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. Binding blocks: building the Universe one nucleus at a time

    Science.gov (United States)

    Diget, C. Aa; Pastore, A.; Leech, K.; Haylett, T.; Lock, S.; Sanders, T.; Shelley, M.; Willett, H. V.; Keegans, J.; Sinclair, L.; Simpson, E. C.; Binding Blocks Collaboration

    2017-03-01

    We present a new teaching and outreach activity based around the construction of a three-dimensional chart of isotopes using \\text{LEG}{{\\text{O}}\\circledR} bricks5. The activity, binding blocks, demonstrates nuclear and astrophysical processes through a seven-meter chart of all nuclear isotopes, built from over 26 000 \\text{LEG}{{\\text{O}}\\circledR} bricks. It integrates A-Level and GCSE curricula across areas of nuclear physics, astrophysics, and chemistry, including: nuclear decays (through the colours in the chart); nuclear binding energy (through tower heights); production of chemical elements in the cosmos; fusion processes in stars and fusion energy on Earth; as well as links to medical physics, particularly diagnostics and radiotherapy.

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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 ...

  8. 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...

  9. Universal Borromean Binding in Spin-Orbit-Coupled Ultracold Fermi Gases

    Directory of Open Access Journals (Sweden)

    Xiaoling Cui

    2014-08-01

    Full Text Available Borromean rings and Borromean binding, a class of intriguing phenomena as three objects are linked (bound together while any two of them are unlinked (unbound, widely exist in nature and have been found in systems of biology, chemistry, and physics. Previous studies have suggested that the occurrence of such a binding in physical systems typically relies on the microscopic details of pairwise interaction potentials at short range and is, therefore, nonuniversal. Here, we report a new type of Borromean binding in ultracold Fermi gases with Rashba spin-orbit coupling, which is universal against short-range interaction details, with its binding energy only dependent on the s-wave scattering length and the spin-orbit-coupling strength. We show that the occurrence of this universal Borromean binding is facilitated by the symmetry of the single-particle dispersion under spin-orbit coupling and is, therefore, symmetry selective rather than interaction selective. The state is robust over a wide range of mass ratios between composing fermions, which are accessible by Li-Li, K-K, and K-Li mixtures in cold-atom experiments. Our results reveal the importance of single- particle spectral symmetry in few-body physics and shed light on the emergence of new quantum phases in a many-body system with exotic few-body correlations.

  10. 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.

  11. 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.

  12. The Expanding Universe: Dark Energy

    Energy Technology Data Exchange (ETDEWEB)

    Lincoln, Don [Fermilab; Nord, Brian [Fermilab

    2014-09-01

    In 1998, observations of distant supernovae led physicists that not only was the universe expanding, but the expansion was speeding up. In this article, we describe the evidence for an expanding universe and describe what physicists and cosmologists have learned in the intervening years. The target audience for this article is high school physics teachers and college physics professors at teaching institutions.

  13. 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...

  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. Black Hole Universe Model and Dark Energy

    Science.gov (United States)

    Zhang, Tianxi

    2011-01-01

    Considering black hole as spacetime and slightly modifying the big bang theory, the author has recently developed a new cosmological model called black hole universe, which is consistent with Mach principle and Einsteinian general relativity and self consistently explains various observations of the universe without difficulties. According to this model, the universe originated from a hot star-like black hole and gradually grew through a supermassive black hole to the present universe by accreting ambient material and merging with other black holes. The entire space is infinitely and hierarchically layered and evolves iteratively. The innermost three layers are the universe that we lives, the outside space called mother universe, and the inside star-like and supermassive black holes called child universes. The outermost layer has an infinite radius and zero limits for both the mass density and absolute temperature. All layers or universes are governed by the same physics, the Einstein general relativity with the Robertson-Walker metric of spacetime, and tend to expand outward physically. When one universe expands out, a new similar universe grows up from its inside black holes. The origin, structure, evolution, expansion, and cosmic microwave background radiation of black hole universe have been presented in the recent sequence of American Astronomical Society (AAS) meetings and published in peer-review journals. This study will show how this new model explains the acceleration of the universe and why dark energy is not required. We will also compare the black hole universe model with the big bang cosmology.

  17. 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

  18. Harvard University High Energy Physics

    International Nuclear Information System (INIS)

    1993-01-01

    The mainly experimental research program in high energy physics at Harvard is summarized in a descriptive fashion according to the following outline: Proton endash antiproton colliding beam program at Fermilab -- CDF (forward/backward electromagnetic calorimeters -- FEM, central muon extension -- CMX, gas calorimetry and electronics development, front-end electronics upgrades, software development, physics analysis, timetable), electron -- positron collisions in the upsilon region -- CLEO (the hardware projects including CLEO II barrel TOF system and silicon drift detector R ampersand D, physics analysis), search for ν μ to ν τ oscillations with the NOMAD experiment at CERN, the solenoidal detector collaboration at the SSC, muon scattering at FNAL -- E665, the L3 experiment, and phenomenological analysis of high-energy bar pp cross sections. 149 refs

  19. 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

  20. Duke University High Energy Physics

    International Nuclear Information System (INIS)

    Fortney, L.R.; Goshaw, A.T.; Walker, W.D.

    1993-03-01

    The research program of the Duke High Energy Physics Group is described in this Progress Report and a separate Proposal containing their plans for 1994. These two documents are supplemented by compilations of selected publications, thesis abstracts, and the curriculum vitae of the eleven Ph.D. physicists who are carrying out this research program. This Progress Report contains a review of the research which has been done over the first half (1992 and 1993 to date) of the current three-year DOE grant, plus some earlier research to establish a broader perspective of the research interests. High energy physics research at Duke has three components. The first, Task A, is based upon experiments carried out at Fermilab's Tevatron Collider. The group is finishing the analysis of data from their first collider experiment (E735), a study of inclusive particle production from bar p p collisions at √ bar s = 1.8 TeV. The second component of the research, Task B, deals primarily with heavy flavor physics. The third part of the research program, Task D, deals with preparation for research at the SSC. The authors have been active in the development of tracking detectors for the SSC since 1989, and are now concentrating on the design and construction of straw tube drift chambers for the solenoid detector

  1. Duke University high energy physics

    International Nuclear Information System (INIS)

    Fortney, L.R.; Goshaw, A.T.; Walker, W.D.

    1992-07-01

    This Progress Report presents a review of the research done in 1992 by the Duke High Energy Physics Group. This is the first year of a three-year grant which was approved by the Office of High Energy Physics at DOE after an external review of our research program during the summer of 1991. Our research is centered at Fermilab where we are involved with two active experiments, one using the Tevatron collider (CDF, the Collider Detector Facility) and the other using a proton beam in the high intensity laboratory (E771, study of beauty production). In addition to these running experiments we are continuing the analysis of data from experiments E735 (collider search for a quark-gluon plasma), E705 (fixed target study of direct photon and Χ meson production) and E597 (particle production from hadron-nucleus collisions). Finally, this year has seen an expansion of our involvement with the design of the central tracking detector for the Solenoidal Detector Collaboration (SDC) and an increased role in the governance of the collaboration. Descriptions of these research activities are presented in this report

  2. 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

  3. Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joseph; Furnstahl, Richard; Horoi, Mihai; Lusk, Rusty; Nazarewicz, Witold; Ng, Esmond; Thompson, Ian; Vary, James

    2012-12-01

    An understanding of the properties of atomic nuclei is crucial for a complete nuclear theory, for element formation, for properties of stars, and for present and future energy and defense applications. During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. Until recently such an undertaking was hard to imagine, and even at the present time such an ambitious endeavor would be far beyond what a single researcher or a traditional research group could carry out.

  4. 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.

  5. Building a universal nuclear energy density functional

    International Nuclear Information System (INIS)

    Bertsch, G F

    2007-01-01

    This talk describes a new project in SciDAC II in the area of low-energy nuclear physics. The motivation and goals of the SciDAC are presented as well as an outline of the theoretical and computational methodology that will be employed. An important motivation is to have more accurate and reliable predictions of nuclear properties including their binding energies and low-energy reaction rates. The theoretical basis is provided by density functional theory, which the only available theory that can be systematically applied to all nuclei. However, other methodologies based on wave function methods are needed to refine the functionals and to make applications to dynamic processes

  6. Workplace Energy Conservation at Michigan State University

    Science.gov (United States)

    Allen, Summer; Marquart-Pyatt, Sandra T.

    2018-01-01

    Purpose: This research contributes to the literature on workplace energy conservation by examining the predictors of individual employee behaviors and policy support in a university. The purpose of this research is to better understand what factors influence energy conservation behaviors in this setting to inform programs and interventions.…

  7. 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.

  8. Update on DOE's Nuclear Energy University Program

    International Nuclear Information System (INIS)

    Lambregts, Marsha J.

    2009-01-01

    The Nuclear Energy University Program (NEUP) Office assists the U.S. Department of Energy Office of Nuclear Energy (DOE-NE) by administering its University Program. To promote accountable relationships between universities and the Technical Integration Offices (TIOs)/Technology Development Offices (TDOs), a process was designed and administered which includes two competitive Requests for Proposals (RFPs) and two Funding Opportunity Announcements (FOAs) in the following areas: (1) Research and Development (R and D) Grants, (2) Infrastructure improvement, and (3) Scholarships and Fellowships. NEUP will also host periodic reviews of university mission-specific R and D that document progress, reinforce accountability, and assess return on investment; sponsor workshops that inform universities of the Department's research needs to facilitate continued alignment of university R and D with NE missions; and conduct communications activities that foster stakeholder trust, serve as a catalyst for accomplishing NEUP objectives, and provide national visibility of NEUP activities and accomplishments. Year to date efforts to achieve these goals will be discussed.

  9. Fusion the energy of the universe

    CERN Document Server

    McCracken, Garry

    2012-01-01

    Fusion: The Energy of the Universe, 2e is an essential reference providing basic principles of fusion energy from its history to the issues and realities progressing from the present day energy crisis. The book provides detailed developments and applications for researchers entering the field of fusion energy research. This second edition includes the latest results from the National Ignition Facility at the Lawrence Radiation Laboratory at Livermore, CA, and the progress on the International Thermonuclear Experimental Reactor (ITER) tokamak programme at Caderache, France.

  10. 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…

  11. 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

  12. 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

  13. Indiana University High Energy Physics, Task A

    International Nuclear Information System (INIS)

    Brabson, B.; Crittenden, R.; Dzierba, A.

    1993-01-01

    This report discusses research at Indians University on the following high energy physics experiments: A search for mesons with unusual quantum numbers; hadronic states produced in association with high-mass dimuons; FNAL E740 (D0); superconducting super collider; and OPAL experiment at CERN

  14. University of Arizona Compressed Air Energy Storage

    Energy Technology Data Exchange (ETDEWEB)

    Simmons, Joseph [Univ. of Arizona, Tucson, AZ (United States); Muralidharan, Krishna [Univ. of Arizona, Tucson, AZ (United States)

    2012-12-31

    Boiled down to its essentials, the grant’s purpose was to develop and demonstrate the viability of compressed air energy storage (CAES) for use in renewable energy development. While everyone agrees that energy storage is the key component to enable widespread adoption of renewable energy sources, the development of a viable scalable technology has been missing. The Department of Energy has focused on expanded battery research and improved forecasting, and the utilities have deployed renewable energy resources only to the extent of satisfying Renewable Portfolio Standards. The lack of dispatchability of solar and wind-based electricity generation has drastically increased the cost of operation with these components. It is now clear that energy storage coupled with accurate solar and wind forecasting make up the only combination that can succeed in dispatchable renewable energy resources. Conventional batteries scale linearly in size, so the price becomes a barrier for large systems. Flow batteries scale sub-linearly and promise to be useful if their performance can be shown to provide sufficient support for solar and wind-base electricity generation resources. Compressed air energy storage provides the most desirable answer in terms of scalability and performance in all areas except efficiency. With the support of the DOE, Tucson Electric Power and Science Foundation Arizona, the Arizona Research Institute for Solar Energy (AzRISE) at the University of Arizona has had the opportunity to investigate CAES as a potential energy storage resource.

  15. 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.

  16. Binding Blocks: Building the Universe One Nucleus at a Time

    Science.gov (United States)

    Diget, C. Aa.; Pastore, A.; Leech, K.; Haylett, T.; Lock, S.; Sanders, T.; Shelley, M.; Willett, H. V.; Keegans, J.; Sinclair, L.; Simpson, E. C.

    2017-01-01

    We present a new teaching and outreach activity based around the construction of a three-dimensional chart of isotopes using LEGO® bricks. The activity, "binding blocks", demonstrates nuclear and astrophysical processes through a seven-meter chart of all nuclear isotopes, built from over 26000 LEGO® bricks. It integrates A-Level and GCSE…

  17. University of Oklahoma - High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Skubic, Patrick L. [University of Oklahoma

    2013-07-31

    The High Energy Physics program at the University of Oklahoma, Pat Skubic, Principal Investigator, is attempting to understand nature at the deepest level using the most advanced experimental and theoretical tools. The four experimental faculty, Brad Abbott, Phil Gutierrez, Pat Skubic, and Mike Strauss, together with post-doctoral associates and graduate students, are finishing their work as part of the D0 collaboration at Fermilab, and increasingly focusing their investigations at the Large Hadron Collidor (LHC) as part of the ATLAS Collaboration. Work at the LHC has become even more exciting with the recent discovery by ATLAS and the other collaboration, CMS, of the long-sought Higgs boson, which plays a key role in generating masses for the elementary constituents of matter. Work of the OUHEP group has been in the three areas of hardware, software, and analysis. Now that the Higgs boson has been discovered, completing the Standard Model of fundamental physics, new efforts will focus on finding hints of physics beyond the standard model, such as supersymmetry. The OUHEP theory group (Kim Milton, PI) also consists of four faculty members, Howie Baer, Chung Kao, Kim Milton, and Yun Wang, and associated students and postdocs. They are involved in understanding fundamental issues in formulating theories of the microworld, and in proposing models that carry us past the Standard Model, which is an incomplete description of nature. They therefore work in close concert with their experimental colleagues. One also can study fundamental physics by looking at the large scale structure of the universe; in particular the ``dark energy'' that seems to be causing the universe to expand at an accelerating rate, effectively makes up about 3/4 of the energy in the universe, and yet is totally unidentified. Dark energy and dark matter, which together account for nearly all of the energy in the universe, are an important probe of fundamental physics at the very shortest

  18. 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

  19. Renewable energy education at the University level

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, S.C. [Asian Institute of Technology, Pathumthani (Thailand). Energy Program

    2001-03-01

    The rapid growth in global enrolment of students for higher education observed in recent decades is expected to continue in the early next century. However, the role of the universities and their approach to education may undergo substantial transformation in the future. The Internet is expected to play a significant role in university-level education in general and renewable energy education (REE) in particular. Currently, REE at different universities is characterized by a lack of uniformity in terms of duration, coursework, emphasis on research, etc. There is a need to establish guidelines and standards regarding academic programs and to establish a system of accreditation, preferably global, of REE in different academic disciplines and departments. (author)

  20. Origin of the universe and high energy

    International Nuclear Information System (INIS)

    Montoya Z, M.

    1994-01-01

    In this book it is briefly exposed what it is done in the world in relation with the high energy physics. Also, it is presented a brief historical description of the earth evolution, the universe and physics in general. This book counts with eight chapters. The first chapter deals with the relationship of man with science. The second chapter speaks about the origin of universe. The third chapter comments about the stars and galaxies formation. The fourth chapter treats how the scientists and researchers continue to studying the subnuclear world. The fifth chapter deals with subjects and models of nuclear physics. In the sixth chapter it is described the function of the particles accelerator. The seventh chapter comments about the multidisciplinary aspects of the research of elementary particles. Finally, the eighth chapter deals with the advances of high energy physics in the andean region of Latin America. (author)

  1. Dark Energy Found Stifling Growth in Universe

    Science.gov (United States)

    2008-12-01

    WASHINGTON -- For the first time, astronomers have clearly seen the effects of "dark energy" on the most massive collapsed objects in the universe using NASA's Chandra X-ray Observatory. By tracking how dark energy has stifled the growth of galaxy clusters and combining this with previous studies, scientists have obtained the best clues yet about what dark energy is and what the destiny of the universe could be. This work, which took years to complete, is separate from other methods of dark energy research such as supernovas. These new X-ray results provide a crucial independent test of dark energy, long sought by scientists, which depends on how gravity competes with accelerated expansion in the growth of cosmic structures. Techniques based on distance measurements, such as supernova work, do not have this special sensitivity. Scientists think dark energy is a form of repulsive gravity that now dominates the universe, although they have no clear picture of what it actually is. Understanding the nature of dark energy is one of the biggest problems in science. Possibilities include the cosmological constant, which is equivalent to the energy of empty space. Other possibilities include a modification in general relativity on the largest scales, or a more general physical field. People Who Read This Also Read... Chandra Data Reveal Rapidly Whirling Black Holes Ghostly Glow Reveals a Hidden Class of Long-Wavelength Radio Emitters Powerful Nearby Supernova Caught By Web Cassiopeia A Comes Alive Across Time and Space To help decide between these options, a new way of looking at dark energy is required. It is accomplished by observing how cosmic acceleration affects the growth of galaxy clusters over time. "This result could be described as 'arrested development of the universe'," said Alexey Vikhlinin of the Smithsonian Astrophysical Observatory in Cambridge, Mass., who led the research. "Whatever is forcing the expansion of the universe to speed up is also forcing its

  2. 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)

  3. 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

  4. Mississippi State University Sustainable Energy Research Center

    Energy Technology Data Exchange (ETDEWEB)

    Steele, W. Glenn [Mississippi State Univ., Mississippi State, MS (United States)

    2014-09-26

    The Sustainable Energy Research Center (SERC) project at Mississippi State University included all phases of biofuel production from feedstock development, to conversion to liquid transportation fuels, to engine testing of the fuels. The feedstocks work focused on non-food based crops and yielded an increased understanding of many significant Southeastern feedstocks. an emphasis was placed on energy grasses that could supplement the primary feedstock, wood. Two energy grasses, giant miscanthus and switchgrass, were developed that had increased yields per acre. Each of these grasses was patented and licensed to companies for commercialization. The fuels work focused on three different technologies that each led to a gasoline, diesel, or jet fuel product. The three technologies were microbial oil, pyrolysis oil, and syngas-to liquid-hydrocarbons

  5. Supernovae, dark energy and the accelerating universe

    CERN Multimedia

    Perlmutter, Saul

    1999-01-01

    Based on an analysis of 42 high-redshift supernovae discovered by the supernovae cosmology project, we have found evidence for a positive cosmological constant, Lambda, and hence an accelerating universe. In particular, the data are strongly inconsistent with a Lambda=0 flat cosmology, the simplest inflationary universe model. The size of our supernova sample allows us to perform a variety of statistical tests to check for possible systematic errors and biases. We will discuss results of these and other studies and the ongoing hunt for further loopholes to evade the apparent consequences of the measurements. We will present further work that begins to constrain the alternative physics theories of "dark energy" that have been proposed to explain these results. Finally, we propose a new concept for a definitive supernova measurement of the cosmological parameters.

  6. Universal standard for the smart energy home

    International Nuclear Information System (INIS)

    Hatler, M.

    2009-01-01

    Smart metering systems are now being installed in countries throughout the world. This article discussed technologies designed to connect in-home electrical devices such as thermostats, energy displays, and computers to the electricity grid. The smart-grid connected devices will form part of the home area network (HAN) designed to provide consumers with real time control of their energy use. Many governments are now mandating the use of HAN interfaces, and members of the energy industry are developing global standards for HANs. Within 5 years, it is estimated that over 126 million smart meters will be installed in households worldwide. Using HANs, consumers will be able to shift their usage away from peak energy usage times that are more expensive. Studies have demonstrated that the use of dynamic pricing options can result in a 50 per cent load reduction during critical peak periods. A universal standard and certification process is currently underway to prevent HAN market fragmentation and to ensure plug-and-play interoperability among HAN devices. It was concluded that the smart energy home will present large market opportunities for software developers, investors, and manufacturers. 1 fig

  7. 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

  8. UNIVERSITY OF ARIZONA HIGH ENERGY PHYSICS PROGRAM

    Energy Technology Data Exchange (ETDEWEB)

    Rutherfoord, John P. [University of Arizona; Johns, Kenneth A. [University of Arizona; Shupe, Michael A. [University of Arizona; Cheu, Elliott C. [University of Arizona; Varnes, Erich W. [University of Arizona; Dienes, Keith [University of Arizona; Su, Shufang [University of Arizona; Toussaint, William Doug [University of Arizona; Sarcevic, Ina [University of Arizona

    2013-07-29

    The High Energy Physics Group at the University of Arizona has conducted forefront research in elementary particle physics. Our theorists have developed new ideas in lattice QCD, SUSY phenomenology, string theory phenomenology, extra spatial dimensions, dark matter, and neutrino astrophysics. The experimentalists produced significant physics results on the ATLAS experiment at CERN's Large Hadron Collider and on the D0 experiment at the Fermilab Tevatron. In addition, the experimentalists were leaders in detector development and construction, and on service roles in these experiments.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. Energy Consumption Forecasting for University Sector Buildings

    Directory of Open Access Journals (Sweden)

    Khuram Pervez Amber

    2017-10-01

    Full Text Available Reliable energy forecasting helps managers to prepare future budgets for their buildings. Therefore, a simple, easier, less time consuming and reliable forecasting model which could be used for different types of buildings is desired. In this paper, we have presented a forecasting model based on five years of real data sets for one dependent variable (the daily electricity consumption and six explanatory variables (ambient temperature, solar radiation, relative humidity, wind speed, weekday index and building type. A single mathematical equation for forecasting daily electricity usage of university buildings has been developed using the Multiple Regression (MR technique. Data of two such buildings, located at the Southwark Campus of London South Bank University in London, have been used for this study. The predicted test results of MR model are examined and judged against real electricity consumption data of both buildings for year 2011. The results demonstrate that out of six explanatory variables, three variables; surrounding temperature, weekday index and building type have significant influence on buildings energy consumption. The results of this model are associated with a Normalized Root Mean Square Error (NRMSE of 12% for the administrative building and 13% for the academic building. Finally, some limitations of this study have also been discussed.

  14. Extreme Transients in the High Energy Universe

    Science.gov (United States)

    Kouveliotou, Chryssa

    2013-01-01

    The High Energy Universe is rich in diverse populations of objects spanning the entire cosmological (time)scale, from our own present-day Milky Way to the re-ionization epoch. Several of these are associated with extreme conditions irreproducible in laboratories on Earth. Their study thus sheds light on the behavior of matter under extreme conditions, such as super-strong magnetic fields (in excess of 10^14 G), high gravitational potentials (e.g., Super Massive Black Holes), very energetic collimated explosions resulting in relativistic jet flows (e.g., Gamma Ray Bursts, exceeding 10^53 ergs). In the last thirty years, my work has been mostly focused on two apparently different but potentially linked populations of such transients: magnetars (highly magnetized neutron stars) and Gamma Ray Bursts (strongly beamed emission from relativistic jets), two populations that constitute unique astrophysical laboratories, while also giving us the tools to probe matter conditions in the Universe to redshifts beyond z=10, when the first stars and galaxies were assembled. I did not make this journey alone I have either led or participated in several international collaborations studying these phenomena in multi-wavelength observations; solitary perfection is not sufficient anymore in the world of High Energy Astrophysics. I will describe this journey, present crucial observational breakthroughs, discuss key results and muse on the future of this field.

  15. The highest energies in the Universe

    International Nuclear Information System (INIS)

    Rebel, H.

    2006-01-01

    There are not many issues of fundamental importance which have induced so many problems for astrophysicists like the question of the origin of cosmic rays. This radiation from the outer space has an energy density comparable with that of the visible starlight or of the microwave background radiation. It is an important feature of our environment with many interesting aspects. A most conspicuous feature is that the energy spectrum of cosmic rays seems to have no natural end, though resonant photopion production with the cosmic microwave background predicts a suppression of extragalactic protons above the so-called Greisen-Zatsepin-Kuz’min cutoff at about EGZK = 5 × 10"1"9 eV. In fact the highest particle energies ever observed on the Earth, stem from observations of Ultrahigh Energy Cosmic Rays (E > 3 × 10"1"9 eV). But the present observations by the AGASA and HiRes Collaborations, partly a matter of debate, are origin of a number of puzzling questions, where these particles are coming from, by which gigantic acceleration mechanism they could gain such tremendous energies and how they have been able to propagate to our Earth. These questions imply serious problems of the understanding of our Universe. There are several approaches to clarify the mysteries of the highest energies and to base the observations on larger statistical accuracy. The Pierre Auger Observatory, being in installation in the Pampa Amarilla in the Province Mendoza in Argentina, is a hybrid detector, combining a large array of water Cerenkov detectors (registering charged particles generated in giant extended air showers) with measurements of the fluorescence light produced during the air shower development. This contribution will illustrate the astrophysical motivation and the current status of the experimental efforts, and sketch the ideas about the origin of these particles.

  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. 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}-...

  18. 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.

  19. Interacting agegraphic dark energy models in non-flat universe

    International Nuclear Information System (INIS)

    Sheykhi, Ahmad

    2009-01-01

    A so-called 'agegraphic dark energy' was recently proposed to explain the dark energy-dominated universe. In this Letter, we generalize the agegraphic dark energy models to the universe with spatial curvature in the presence of interaction between dark matter and dark energy. We show that these models can accommodate w D =-1 crossing for the equation of state of dark energy. In the limiting case of a flat universe, i.e. k=0, all previous results of agegraphic dark energy in flat universe are restored.

  20. University of Utah, Energy Commercialization Center

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, James [Univ. of Utah, Salt Lake City, UT (United States)

    2014-01-17

    During the Energy Commercialization Center’s (ECC) three years in operation, the only thing constant was change. The world of commercialization and cleantech evolved significantly during the time the ECC was formed and operating, including: the availability of cleantech funding lessoned, the growth of incubators and accelerators skyrocketed, the State of Utah created an office dedicated to energy development, the University of Utah was both praised and criticized for its success in commercialization, and the Federal government temporarily shut down. During the three-year grant there were three principle investigators on the grant, as well as three directors for the University’s Commercialization Office. Change can be hard for an organization,but as we instruct the companies we support, “Fail fast and fail often, because it is the fastest path to success.” Although there were some unanticipated challenges along the way, the local ecosystem is stronger because of the ECC’s efforts. Perhaps the greatest lesson learned was the importance of aligned incentives between key stakeholders in the commercialization process and the need for resources at the company and individual entrepreneur levels. The universities have systems and incentives to commercialize technologies, but creating value and companies generally rest with the individuals and entrepreneurs. Unfortunately the ECC was unable to create a viable mechanism to transfer the commercialization process that successfully aligned incentives and achieve a more effective ecosystem within the Rocky Mountain West. However, the ECC was successful in adding value to the individual ecosystems, and connecting national resources to regional and local needs. Regarding the ECC’s effectiveness in developing a cleantech commercialization ecosystem, initial inroads and relationships were established with key stakeholders. However, incentives, perceived or real competition, differences in commercialization processes, and

  1. Green energy and hydrogen research at University of Waterloo

    International Nuclear Information System (INIS)

    Fowler, M.

    2006-01-01

    This paper summarises Green Energy and Hydrogen Research at the University of Waterloo in Canada. Green energy includes solar, wind, bio fuels, hydrogen economy and conventional energy sources with carbon dioxide sequestration

  2. University of Kentucky Center for Applied Energy Research

    Science.gov (United States)

    University of Kentucky Center for Applied Energy Research Search Help Research Our Expertise University of Kentucky Center for Applied Energy Research | An Equal Opportunity University All Rights Remediation Power Generation CAER TechFacts CAER Factsheets CAER Affiliations Research Contacts Publications

  3. USE Efficiency -- Universities and Students for Energy Efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Melandri, Daniela

    2010-09-15

    Universities and Student for Energy Efficiency is a European Project within the Intelligent Energy Programme. It intends to create a common stream for energy efficiency systems in university buildings. Universities and students are proposed as shining examples for energy efficiency solutions and behaviour. The Project involves 10 countries and has the aim to improve energy efficiency in university buildings. Students are the main actors of the project together with professors and technicians. To act on students means to act on direct future market players in diffusion of public opinions. A strong communication action supports the succeeding of the action.

  4. 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

  5. Fusion: The Energy of the Universe

    Energy Technology Data Exchange (ETDEWEB)

    Lister, J [Ecole Polytechnique Federale de Lausanne (Switzerland)

    2006-05-15

    This book outlines the quest for fusion energy. It is presented in a form which is accessible to the interested layman, but which is precise and detailed for the specialist as well. The book contains 12 detailed chapters which cover the whole of the intended subject matter with copious illustrations and a balance between science and the scientific and political context. In addition, the book presents a useful glossary and a brief set of references for further non-specialist reading. Chapters 1 to 3 treat the underlying physics of nuclear energy and of the reactions in the sun and in the stars in considerable detail, including the creation of the matter in the universe. Chapter 4 presents the fusion reactions which can be harnessed on earth, and poses the fundamental problems of realising fusion energy as a source for our use, explaining the background to the Lawson criterion on the required quality of energy confinement, which 50 years later remains our fundamental milestone. Chapter 5 presents the basis for magnetic confinement, introducing some early attempts as well as some straightforward difficulties and treating linear and circular devices. The origins of the stellarator and of the tokamak are described. Chapter 6 is not essential to the mission of usefully harnessing fusion energy, but nonetheless explains to the layman the difference between fusion and fission in weapons, which should help the readers understand the differences as sources of peaceful energy as well, since this popular confusion remains a problem when proposing fusion with the 'nuclear' label. Chapter 7 returns to energy sources with laser fusion, or inertial confinement fusion, which constitutes both military and civil research, depending on the country. The chapter provides a broad overview of the progress right up to today's hopes for fast ignition. The difficulty of harnessing fusion energy by magnetic or inertial confinement has created a breeding ground for what the

  6. Fusion: The Energy of the Universe

    International Nuclear Information System (INIS)

    Lister, J

    2006-01-01

    This book outlines the quest for fusion energy. It is presented in a form which is accessible to the interested layman, but which is precise and detailed for the specialist as well. The book contains 12 detailed chapters which cover the whole of the intended subject matter with copious illustrations and a balance between science and the scientific and political context. In addition, the book presents a useful glossary and a brief set of references for further non-specialist reading. Chapters 1 to 3 treat the underlying physics of nuclear energy and of the reactions in the sun and in the stars in considerable detail, including the creation of the matter in the universe. Chapter 4 presents the fusion reactions which can be harnessed on earth, and poses the fundamental problems of realising fusion energy as a source for our use, explaining the background to the Lawson criterion on the required quality of energy confinement, which 50 years later remains our fundamental milestone. Chapter 5 presents the basis for magnetic confinement, introducing some early attempts as well as some straightforward difficulties and treating linear and circular devices. The origins of the stellarator and of the tokamak are described. Chapter 6 is not essential to the mission of usefully harnessing fusion energy, but nonetheless explains to the layman the difference between fusion and fission in weapons, which should help the readers understand the differences as sources of peaceful energy as well, since this popular confusion remains a problem when proposing fusion with the 'nuclear' label. Chapter 7 returns to energy sources with laser fusion, or inertial confinement fusion, which constitutes both military and civil research, depending on the country. The chapter provides a broad overview of the progress right up to today's hopes for fast ignition. The difficulty of harnessing fusion energy by magnetic or inertial confinement has created a breeding ground for what the authors call 'false

  7. Nuclear energy research in Germany 2008. Research centers and universities

    International Nuclear Information System (INIS)

    Tromm, Walter

    2009-01-01

    This summary report presents nuclear energy research at research centers and universities in Germany in 2008. Activities are explained on the basis of examples of research projects and a description of the situation of research and teaching in general. Participants are the - Karlsruhe Research Center, - Juelich Research Center (FZJ), - Dresden-Rossendorf Research Center (FZD), - Verein fuer Kernverfahrenstechnik und Analytik Rossendorf e.V. (VKTA), - Technical University of Dresden, - University of Applied Sciences, Zittau/Goerlitz, - Institute for Nuclear Energy and Energy Systems (IKE) at the University of Stuttgart, - Reactor Simulation and Reactor Safety Working Group at the Bochum Ruhr University. (orig.)

  8. 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.

  9. Philosophy Iceberg of the Universe Consciousness Energy (The Theory of the Universe Consciousness Energy Expression

    Directory of Open Access Journals (Sweden)

    Georgii Chuzhyk

    2017-02-01

    Full Text Available We offer an evolutionary and alternative solution to the problem of the Universe. The theory involves the formation of the Universe by means of all the sequences of energies and energy of consciousness with gradual structural wrapping by energy shells recording and accumulating them; formation of the core dispatch centers performing energetic and informational communication with a single rhythm among all space objects that form civilizations. We outline a way of human consciousness formation. The theory explains how the first objectively appeared sparks of human consciousness energy were evolving, accumulating and being recorded, formed the Earth’s noosphere in its core dispatch center. The consciousness energy structure has not yet been discovered and that inhibits the science, which is wary of those who define it as a stream of multi-super large reflection objectively reflecting the highest degree of manifestation of civilization collective creativity, named by John Wheeler as a substance of the information — “It from Bit.” Core dispatching centers of all cosmic objects consciousness energies such as the Earth are combined into the Universe core dispatcher center of which called the Cosmic Consciousness. Many hundreds of billions of years the Cosmic Consciousness absorbed and only recorded the sequences, experience of which ended strictly following the laws of nature, formed a unique quality — for each new sequence by its energetic and informational signal it can highlight, express from its archive the evolution of similar Roadmap, which had been already passed by a similar sequence. The Cosmic Consciousness indirectly provides the most important thing in the Universe — not interfering, it retains all its evolutionary integrity and harmony. All of them constantly and continuously follow and check it through bioinformational communication, without deviation move toward their goal. Life of the Earth civilization is also moving

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

    International Nuclear Information System (INIS)

    Haddad, S.

    2011-04-01

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

  11. Covariant generalized holographic dark energy and accelerating universe

    Science.gov (United States)

    Nojiri, Shin'ichi; Odintsov, S. D.

    2017-08-01

    We propose the generalized holographic dark energy model where the infrared cutoff is identified with the combination of the FRW universe parameters: the Hubble rate, particle and future horizons, cosmological constant, the universe lifetime (if finite) and their derivatives. It is demonstrated that with the corresponding choice of the cutoff one can map such holographic dark energy to modified gravity or gravity with a general fluid. Explicitly, F( R) gravity and the general perfect fluid are worked out in detail and the corresponding infrared cutoff is found. Using this correspondence, we get realistic inflation or viable dark energy or a unified inflationary-dark energy universe in terms of covariant holographic dark energy.

  12. 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

  13. 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

  14. Classifying the future of universes with dark energy

    International Nuclear Information System (INIS)

    Chiba, Takeshi; Takahashi, Ryuichi; Sugiyama, Naoshi

    2005-01-01

    We classify the future of the universe for general cosmological models including matter and dark energy. If the equation of state of dark energy is less then -1, the age of the universe becomes finite. We compute the rest of the age of the universe for such universe models. The behaviour of the future growth of matter density perturbation is also studied. We find that the collapse of the spherical overdensity region is greatly changed if the equation of state of dark energy is less than -1

  15. universal specific energy curve for para- bolic open channels

    African Journals Online (AJOL)

    DEPT OF AGRICULTURAL ENGINEERING

    UNIVERSAL SPECIFIC ENERGY CURVE FOR PARA-. BOLIC OPEN CHANNELS. K.O. Aiyesimoju. Department of Civil Engineering. University of Lagos. Lagos, Nigeria. ABSTRACT. From the general relationship between specific energy and flow depth for all open channels, the specific relationship for parabolic open ...

  16. 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.

  17. 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.

  18. 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

  19. Harvard University High Energy Physics progress report

    International Nuclear Information System (INIS)

    1992-01-01

    The principal goals of this work are to carry out forefront programs in high energy physics research and to provide first rate educational opportunities for students. The experimental program supported through HEPL is carried out at the major accelerator centers in the world and addresses some of the most important questions in high energy physics. The program is based at Harvard's High Energy Physics Laboratory, which has offices, computing facilities, and engineering support, and both electronics and machine shops

  20. 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.

  1. 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.

  2. University of Maryland Energy Research Center |

    Science.gov (United States)

    breakthroughs into commercial, clean energy solutions. The Clark School Celebrates Women's History Month The Clark School is featuring our female engineering faculty members throughout March. UMD Researchers

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  4. 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.

  5. 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.

  6. High energy universe – Satellite missions

    Indian Academy of Sciences (India)

    hydrogen and helium are fully ionized. Heavier ... one solar mass is completely converted into energy in one second, say by thermonuclear fusion. ... The big puzzle, however, is the production of a nonthermal spectrum from an explosion.

  7. arXiv Averaged Energy Conditions and Bouncing Universes

    CERN Document Server

    Giovannini, Massimo

    2017-11-16

    The dynamics of bouncing universes is characterized by violating certain coordinate-invariant restrictions on the total energy-momentum tensor, customarily referred to as energy conditions. Although there could be epochs in which the null energy condition is locally violated, it may perhaps be enforced in an averaged sense. Explicit examples of this possibility are investigated in different frameworks.

  8. 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.

  9. 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.

  10. 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.

  11. Informing the Financing of Universal Energy Access

    DEFF Research Database (Denmark)

    Bazilian, Morgan; Nussbaumer, Patrick; Gualberti, Giorgio

    distribution sectors in developing countries. We build on the methodology used to quantify the flows of investment in the climate change area. This methodology relies on national gross fixed capital formation, overseas development assistance, and foreign direct investment. These high-level and aggregated......, for the poorest countries, one can conclude that the current flows are considerably short (at least five times) of what will be required to provide a basic level of access to clean, modern energy services to the “energy poor”....

  12. Indiana University High Energy Physics, Task A

    International Nuclear Information System (INIS)

    Brabson, B.; Crittenden, R.; Dzierba, A.; Hanson, G.; Martin, H.; Marshall, T.; Mir, R.; Mouthuy, T.; Ogren, H.; Rust, D.; Teige, S.; Zieminska, D.; Zieminski, A.

    1991-01-01

    This report discusses research in High Energy Physics under the following experiments: Meson spectroscopy at BNL; dimuon production at FNAL; the DO collider experiment at FNAL; the Mark II experiment at SLC and PEP; the OPAL experiment at CERN; and the superconducting supercollider

  13. Indiana University High Energy Physics, Task A

    Energy Technology Data Exchange (ETDEWEB)

    Brabson, B.; Crittenden, R.; Dzierba, A.; Hanson, G.; Martin, H.; Marshall, T.; Mir, R.; Mouthuy, T.; Ogren, H.; Rust, D.; Teige, S.; Zieminska, D.; Zieminski, A.

    1991-01-01

    This report discusses research in High Energy Physics under the following experiments: Meson spectroscopy at BNL; dimuon production at FNAL; the DO collider experiment at FNAL; the Mark II experiment at SLC and PEP; the OPAL experiment at CERN; and the superconducting supercollider.

  14. Model of Organizational Structure for University Institutes Binding with the Venezuelan Socioeconomic Reality

    Directory of Open Access Journals (Sweden)

    Rafael Pertuz Belloso

    2014-01-01

    Full Text Available The present study is aimed at proposing a model of organizational structure for university institutes binding with the Venezuelan socioeconomic reality. This is a descriptive non-experimental cross-sectional research study. The study population included 746 professors and administration from the Cabimas and Maracaibo Technological Universities. Data was collected using a questionnaire consisting of 54 items and analyzed using the percentage frequency distribution. Results obtained indicate the sub-systems not integrated in the studied institutions, coexisting bureaucratic structural typologies, and a clear decontextualized implementation of the nation’s plans, which shows low relevance and relationship to the Venezuelan socioeconomic reality. To remedy this situation, a mixed departmental/matrix organizational structure model was designed that integrates the department into a matrix network linking teaching, research, and social action projects. The implementation of this model was proposed in three stages or phases in order to achieve the operational characteristics of the departmental model.

  15. Theoretical high energy physics research at the University of Chicago

    International Nuclear Information System (INIS)

    Rosner, J.L.; Martinec, E.J.; Sachs, R.G.

    1990-09-01

    This report discusses research being done at the University of Chicago in High Energy Physics. Some topic covered are: CP violation; intermediate vector bosons; string models; supersymmetry; and rare decay of kaons

  16. Dark Energy and the Fate of the Universe

    Science.gov (United States)

    Linde, A.

    2002-12-01

    The present stage of acceleration of the universe may continue forever. However, we have found a broad class of theories of dark energy that lead to a global collapse of the universe 10-30 billion years from now. I will discuss the possibility to find our destiny using cosmological observations.

  17. 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

  18. 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.

  19. 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.

  20. Covariant generalized holographic dark energy and accelerating universe

    Energy Technology Data Exchange (ETDEWEB)

    Nojiri, Shin' ichi [Nagoya University, Department of Physics, Nagoya (Japan); Nagoya University, Kobayashi-Maskawa Institute for the Origin of Particles and the Universe, Nagoya (Japan); Odintsov, S.D. [ICREA, Barcelona (Spain); Institute of Space Sciences (IEEC-CSIC), Barcelona (Spain); National Research Tomsk State University, Tomsk (Russian Federation); Tomsk State Pedagogical University, Tomsk (Russian Federation)

    2017-08-15

    We propose the generalized holographic dark energy model where the infrared cutoff is identified with the combination of the FRW universe parameters: the Hubble rate, particle and future horizons, cosmological constant, the universe lifetime (if finite) and their derivatives. It is demonstrated that with the corresponding choice of the cutoff one can map such holographic dark energy to modified gravity or gravity with a general fluid. Explicitly, F(R) gravity and the general perfect fluid are worked out in detail and the corresponding infrared cutoff is found. Using this correspondence, we get realistic inflation or viable dark energy or a unified inflationary-dark energy universe in terms of covariant holographic dark energy. (orig.)

  1. Covariant generalized holographic dark energy and accelerating universe

    International Nuclear Information System (INIS)

    Nojiri, Shin'ichi; Odintsov, S.D.

    2017-01-01

    We propose the generalized holographic dark energy model where the infrared cutoff is identified with the combination of the FRW universe parameters: the Hubble rate, particle and future horizons, cosmological constant, the universe lifetime (if finite) and their derivatives. It is demonstrated that with the corresponding choice of the cutoff one can map such holographic dark energy to modified gravity or gravity with a general fluid. Explicitly, F(R) gravity and the general perfect fluid are worked out in detail and the corresponding infrared cutoff is found. Using this correspondence, we get realistic inflation or viable dark energy or a unified inflationary-dark energy universe in terms of covariant holographic dark energy. (orig.)

  2. 9. university discussion meeting on energy

    International Nuclear Information System (INIS)

    1988-01-01

    Eight conference papers are presented which discussed the following topics: 1. Energy and environment - conflict or harmony; 2. A common electricity market within the European Community - from the point of view of the German electricity industry; 3. Radioactive waste in nuclear engineering; 4. Effects of electric and magnetic fields on humans; 5. Classroom ventilation; 6. The polluted atmosphere - potential effects on the global climate; 7. Environment-centered marketing, a challenge to a household appliances supplier; 8. High-temperature superconductors - perspectives for application. (UA) [de

  3. Universality in low energy three-body systems

    International Nuclear Information System (INIS)

    Amorim, A.E.A.; Tomio, L; Frederico, T.

    1997-01-01

    The renormalizability of the quantum theory of non-relativistic three-body system with zero range interaction, warranties that all the low-energy three-body properties are well defined and the low-energy two-body and only one three-body physical information are known. Considering this observation, we have shown that the conditions for the occurrence of Efimov states can be easily reached with any model of short range potential where the three-body ground state and the corresponding binding energy of the subsystems are kept fixed. This approach was applied to the recently discovered halo nuclei. (author)

  4. Financial Energy Conservation Projects at Independent Colleges and Universities.

    Science.gov (United States)

    Morrell, L. R.

    1981-01-01

    Factors affecting financial decisions for energy conservation projects at independent colleges and universities and methods that may be used when making a financial investment decision are examined, along with sources of funding for the projects. Projects that result in the conservation of energy resources might, in a time of extreme shortages,…

  5. Participation in High Energy Physics at the University of Chicago

    Energy Technology Data Exchange (ETDEWEB)

    Martinec, Emil J. [Univ. of Chicago, IL (United States). Enrico Fermi Inst.

    2013-06-27

    This report covers research at the University of Chicago in theoretical high energy physics and its connections to cosmology, over the period Nov. 1, 2009 to April 30, 2013. This research is divided broadly into two tasks: Task A, which covers a broad array of topics in high energy physics; and task C, primarily concerned with cosmology.

  6. 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.

  7. Generation of a bubble universe using a negative energy bath

    International Nuclear Information System (INIS)

    Hwang, Dong-il; Yeom, Dong-han

    2011-01-01

    This paper suggests a model for a bubble universe using buildable false vacuum bubbles. We study the causal structures of collapsing false vacuum bubbles using double-null simulations. False vacuum bubbles violate the null energy condition and emit negative energy along the outgoing direction through semi-classical effects. If there are a few collapsing false vacuum bubbles and they emit negative energy to a certain region, then the region can be approximated by a negative energy bath, which means that the region is homogeneously filled by negative energy. If a false vacuum bubble is generated in the negative energy bath and the tension of the bubble effectively becomes negative in the bath, then the bubble can expand and form an inflating bubble universe. This scenario uses a set of assumptions different from those in previous studies because it does not require tunneling to unbuildable bubbles.

  8. 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 ...

  9. 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 ...

  10. Building a Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe A. [Michigan State Univ., East Lansing, MI (United States); Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James

    2012-12-30

    During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  11. Acceleration of the universe dark energy or modified

    International Nuclear Information System (INIS)

    Cardenas, Rolando; Leyva, Yoelsy

    2007-01-01

    We present a composite model of dark energy, motivated in string and quantum field theory considerations. Then we speak on gravity theories in which the gravity Lagrangian is modified, resulting in a modification of General Relativity. We outline a methodology allowing a mapping between these two theories, i. e., both dark energy models and modified gravity can give the same cosmological dynamics. We apply aforementioned methodology to obtain the mapping composite dark energy-modified gravity for a particular case. Cosmic expansion history takes into account very large scales, the homogeneous Universe, and can not discriminate between above two theories. However, cosmic growth history takes into consideration intermediate cluster and galactic scales, the inhomogeneous Universe, and there might be the clue to discriminate whether the current acceleration of the Universe is because it is filled with a new fluid having repulsive gravity (dark energy) or it is just that gravity gets weaker and long scales (modified gravity). (Author)

  12. 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

  13. The dark universe dark matter and dark energy

    CERN Multimedia

    CERN. Geneva

    2008-01-01

    According to the standard cosmological model, 95% of the present mass density of the universe is dark: roughly 70% of the total in the form of dark energy and 25% in the form of dark matter. In a series of four lectures, I will begin by presenting a brief review of cosmology, and then I will review the observational evidence for dark matter and dark energy. I will discuss some of the proposals for dark matter and dark energy, and connect them to high-energy physics. I will also present an overview of an observational program to quantify the properties of dark energy.

  14. Potential reduction of energy consumption in public university library

    Science.gov (United States)

    Noranai, Z.; Azman, ADF

    2017-09-01

    Efficient electrical energy usage has been recognized as one of the important factor to reduce cost of electrical energy consumption. Various parties have been emphasized about the importance of using electrical energy efficiently. Inefficient usage of electrical energy usage lead to biggest factor increasing of administration cost in Universiti Tun Hussein Onn Malaysia. With this in view, a project the investigate potential reduction electrical energy consumption in Universiti Tun Hussein Onn Malaysia was carried out. In this project, a case study involving electrical energy consumption of Perpustakaan Tunku Tun Aminah was conducted. The scopes of this project are to identify energy consumption in selected building and to find the factors that contributing to wastage of electrical energy. The MS1525:2001, Malaysian Standard - Code of practice on energy efficiency and use of renewable energy for non-residential buildings was used as reference. From the result, 4 saving measure had been proposed which is change type of the lamp, install sensor, decrease the number of lamp and improve shading coefficient on glass. This saving measure is suggested to improve the efficiency of electrical energy consumption. Improve of human behaviour toward saving energy measure can reduce 10% from the total of saving cost while on building technical measure can reduce 90% from total saving cost.

  15. 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/.

  16. 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.

  17. Campus Energy Approach, REopt Overview, and Solar for Universities

    Energy Technology Data Exchange (ETDEWEB)

    Elgqvist, Emma M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Van Geet, Otto D [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-10-19

    This presentation gives an overview of the climate neutral research campus framework for reducing energy use and meeting net zero electricity on research campuses. It gives an overview of REopt and the REopt Lite web tool, which can be used to evaluate cost optimal sizes of behind the meter PV and storage. It includes solar PV installation trends at universities and case studies for projects implemented on university campuses.

  18. Sequestration of vacuum energy and the end of the universe.

    Science.gov (United States)

    Kaloper, Nemanja; Padilla, Antonio

    2015-03-13

    Recently, we proposed a mechanism for sequestering the standard model vacuum energy that predicts that the Universe will collapse. Here we present a simple mechanism for bringing about this collapse, employing a scalar field whose potential is linear and becomes negative, providing the negative energy density required to end the expansion. The slope of the potential is chosen to allow for the expansion to last until the current Hubble time, about 10^{10} years, to accommodate our Universe. Crucially, this choice is technically natural due to a shift symmetry. Moreover, vacuum energy sequestering selects radiatively stable initial conditions for the collapse, which guarantee that immediately before the turnaround the Universe is dominated by the linear potential which drives an epoch of accelerated expansion for at least an e fold. Thus, a single, technically natural choice for the slope ensures that the collapse is imminent and is preceded by the current stage of cosmic acceleration, giving a new answer to the "why now?"

  19. 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.

  20. 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.

  1. Quasar Formation and Energy Emission in Black Hole Universe

    Directory of Open Access Journals (Sweden)

    Zhang T. X.

    2012-07-01

    Full Text Available Formation and energy emission of quasars are investigated in accord with the black hole universe, a new cosmological model recently developed by Zhang. According to this new cosmological model, the universe originated from a star-like black hole and grew through a supermassive black hole to the present universe by accreting ambient matter and merging with other black holes. The origin, structure, evolution, expansion, and cosmic microwave background radiation of the black hole universe have been fully ex- plained in Paper I and II. This study as Paper III explains how a quasar forms, ignites and releases energy as an amount of that emitted by dozens of galaxies. A main sequence star, after its fuel supply runs out, will, in terms of its mass, form a dwarf, a neutron star, or a black hole. A normal galaxy, after its most stars have run out of their fuels and formed dwarfs, neutron stars, and black holes, will eventually shrink its size and collapse towards the center by gravity to form a supermassive black hole with billions of solar masses. This collapse leads to that extremely hot stellar black holes merge each other and further into the massive black hole at the center and meantime release a huge amount of radiation energy that can be as great as that of a quasar. Therefore, when the stellar black holes of a galaxy collapse and merge into a supermassive black hole, the galaxy is activated and a quasar is born. In the black hole universe, the observed dis- tant quasars powered by supermassive black holes can be understood as donuts from the mother universe. They were actually formed in the mother universe and then swallowed into our universe. The nearby galaxies are still very young and thus quiet at the present time. They will be activated and further evolve into quasars after billions of years. At that time, they will enter the universe formed by the currently observed distant quasars as similar to the distant quasars entered our universe

  2. 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

  3. The Louisiana State University waste-to-energy incinerator

    Energy Technology Data Exchange (ETDEWEB)

    1994-10-26

    This proposed action is for cost-shared construction of an incinerator/steam-generation facility at Louisiana State University under the State Energy Conservation Program (SECP). The SECP, created by the Energy Policy and Conservation Act, calls upon DOE to encourage energy conservation, renewable energy, and energy efficiency by providing Federal technical and financial assistance in developing and implementing comprehensive state energy conservation plans and projects. Currently, LSU runs a campus-wide recycling program in order to reduce the quantity of solid waste requiring disposal. This program has removed recyclable paper from the waste stream; however, a considerable quantity of other non-recyclable combustible wastes are produced on campus. Until recently, these wastes were disposed of in the Devil`s Swamp landfill (also known as the East Baton Rouge Parish landfill). When this facility reached its capacity, a new landfill was opened a short distance away, and this new site is now used for disposal of the University`s non-recyclable wastes. While this new landfill has enough capacity to last for at least 20 years (from 1994), the University has identified the need for a more efficient and effective manner of waste disposal than landfilling. The University also has non-renderable biological and potentially infectious waste materials from the School of Veterinary Medicine and the Student Health Center, primarily the former, whose wastes include animal carcasses and bedding materials. Renderable animal wastes from the School of Veterinary Medicine are sent to a rendering plant. Non-renderable, non-infectious animal wastes currently are disposed of in an existing on-campus incinerator near the School of Veterinary Medicine building.

  4. An energy literacy strategy from the University of Calgary for the entire energy sector

    Energy Technology Data Exchange (ETDEWEB)

    Donev, J.M.K.C.; Heffernan, B.; Jenden, J.; Lloyd, E.R.; Toor, J.; Williams, J.E., E-mail: jason.donev@ucalgary.ca [Univ. of Calgary, Calgary, AB (Canada)

    2014-07-01

    The public at large needs to have a better understanding of the entire energy sector in order to put the benefits and drawbacks of nuclear power into proper perspective.University science departments can and should play a more significant role in educating the public about various aspects of nuclear power, and energy in general. This paper discusses how the University of Calgary is launching initiatives to help teach the public about energy issues. These initiatives include a course for non-technical students on energy, a similar course for people within the energy industry without a technical background, and an extensive online encyclopedia to support these courses. (author)

  5. An energy literacy strategy from the University of Calgary for the entire energy sector

    International Nuclear Information System (INIS)

    Donev, J.M.K.C.; Heffernan, B.; Jenden, J.; Lloyd, E.R.; Toor, J.; Williams, J.E.

    2014-01-01

    The public at large needs to have a better understanding of the entire energy sector in order to put the benefits and drawbacks of nuclear power into proper perspective.University science departments can and should play a more significant role in educating the public about various aspects of nuclear power, and energy in general. This paper discusses how the University of Calgary is launching initiatives to help teach the public about energy issues. These initiatives include a course for non-technical students on energy, a similar course for people within the energy industry without a technical background, and an extensive online encyclopedia to support these courses. (author)

  6. 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.

  7. First-Year University Chemistry Textbooks' Misrepresentation of Gibbs Energy

    Science.gov (United States)

    Quilez, Juan

    2012-01-01

    This study analyzes the misrepresentation of Gibbs energy by college chemistry textbooks. The article reports the way first-year university chemistry textbooks handle the concepts of spontaneity and equilibrium. Problems with terminology are found; confusion arises in the meaning given to [delta]G, [delta][subscript r]G, [delta]G[degrees], and…

  8. Theoretical high energy physics research at the University of Chicago

    International Nuclear Information System (INIS)

    Rosner, J.L.; Martinec, E.J.; Sachs, R.G.

    1989-12-01

    This report contains brief discussions on theoretical High Energy Physics research done by the researchers at University of Chicago. Some topics covered are: lepton production; kaon decay; Higgs boson production; electric dipole moment of the neutron; string models; supersymmetry; and cosmic ray shower

  9. Assessing Carbon Dioxide Emissions from Energy Use at a University

    Science.gov (United States)

    Riddell, William; Bhatia, Krishan Kumar; Parisi, Matthew; Foote, Jessica; Imperatore, John, III

    2009-01-01

    Purpose: The purpose of this paper is to assess the carbon dioxide emissions associated with electric, HVAC, and hot water use from a US university. Design/methodology/approach: First, the total on-campus electrical, natural gas and oil consumption for an entire year was assessed. For each category of energy use, the carbon associated with…

  10. Intrinsic Changes: Energy Saving Behaviour among Resident University Students

    Science.gov (United States)

    Black, Rosemary; Davidson, Penny; Retra, Karen

    2010-01-01

    This paper presents the results of a study that explored the effectiveness of three intervention strategies in facilitating energy saving behaviour among resident undergraduate university students. In contrast to a dominant practice of motivating with rewards or competition this study sought to appeal to students' intrinsic motivations. An…

  11. Analysis of Detailed Energy Audits and Energy Use Measures of University Buildings

    Directory of Open Access Journals (Sweden)

    Kęstutis Valančius

    2011-12-01

    Full Text Available The paper explains the results of a detailed energy audit of the buildings of Vilnius Gediminas Technical University. Energy audits were performed with reference to the international scientific project. The article presents the methodology and results of detailed measurements of energy balance characteristics.Article in Lithuanian

  12. Dark energy and dark matter perturbations in singular universes

    International Nuclear Information System (INIS)

    Denkiewicz, Tomasz

    2015-01-01

    We discuss the evolution of density perturbations of dark matter and dark energy in cosmological models which admit future singularities in a finite time. Up to now geometrical tests of the evolution of the universe do not differentiate between singular universes and ΛCDM scenario. We solve perturbation equations using the gauge invariant formalism. The analysis shows that the detailed reconstruction of the evolution of perturbations within singular cosmologies, in the dark sector, can exhibit important differences between the singular universes models and the ΛCDM cosmology. This is encouraging for further examination and gives hope for discriminating between those models with future galaxy weak lensing experiments like the Dark Energy Survey (DES) and Euclid or CMB observations like PRISM and CoRE

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Dark energy and the accelerating universe: progress, problems and prospects

    Energy Technology Data Exchange (ETDEWEB)

    Lima, J.A.S. [Universidade de Sao Paulo (IAG/USP), SP (Brazil). Inst. de Astronomia, Geofisica e Ciencias Atmosfericas

    2012-07-01

    Full text: A large number of recent observational data strongly suggest that we live in a flat, accelerating Universe composed by nearly 1/3 of matter (baryonic + dark) and 2/3 of an exotic component with large negative pressure, usually named Dark Energy. The basic set of experiments includes: observations from SNe Ia, CMB anisotropies, baryon acoustic oscillations (BAO) and X-ray data from galaxy clusters. Within the general relativity, the simplest explanation for dark energy is the cosmological constant associated with the zero-point energy density of all quantum fields present in the Universe. However, all estimates for its value are many orders-of-magnitude too large. Many alternative ideas include more exotic candidates for dark energy among them an extremely light scalar field. However, some possible explanations for the present accelerating stage also invokes gravitational physics beyond general relativity. In this way, several observations using satellites and ground-based telescopes are in operation or being planned to test whether dark energy is the cosmological constant or something more exotic, as well as to decide whether or not the standard general relativity can explain cosmic acceleration. In the current view, dark energy is an interesting example of new physics, and, certainly, its possible existence is one of the most profound mysteries of modern physics. In this talk we present a simplified picture of the main results and discuss briefly the difficulties underlying the dark energy paradigm and some of its possible alternatives. (author)

  2. The Louisiana State University waste-to-energy incinerator

    International Nuclear Information System (INIS)

    1994-01-01

    This proposed action is for cost-shared construction of an incinerator/steam-generation facility at Louisiana State University under the State Energy Conservation Program (SECP). The SECP, created by the Energy Policy and Conservation Act, calls upon DOE to encourage energy conservation, renewable energy, and energy efficiency by providing Federal technical and financial assistance in developing and implementing comprehensive state energy conservation plans and projects. Currently, LSU runs a campus-wide recycling program in order to reduce the quantity of solid waste requiring disposal. This program has removed recyclable paper from the waste stream; however, a considerable quantity of other non-recyclable combustible wastes are produced on campus. Until recently, these wastes were disposed of in the Devil's Swamp landfill (also known as the East Baton Rouge Parish landfill). When this facility reached its capacity, a new landfill was opened a short distance away, and this new site is now used for disposal of the University's non-recyclable wastes. While this new landfill has enough capacity to last for at least 20 years (from 1994), the University has identified the need for a more efficient and effective manner of waste disposal than landfilling. The University also has non-renderable biological and potentially infectious waste materials from the School of Veterinary Medicine and the Student Health Center, primarily the former, whose wastes include animal carcasses and bedding materials. Renderable animal wastes from the School of Veterinary Medicine are sent to a rendering plant. Non-renderable, non-infectious animal wastes currently are disposed of in an existing on-campus incinerator near the School of Veterinary Medicine building

  3. Universality of spectator fragmentation at relativistic bombarding energies

    International Nuclear Information System (INIS)

    Schuettauf, A.; Woerner, A.

    1996-06-01

    Multi-fragment decays of 129 Xe, 197 Au, and 238 U projectiles in collisions with Be, C, Al, Cu, In, Au, and U targets at energies between E/A=400 MeV and 1000 MeV have been studied with the ALADIN forward-spectrometer at SIS. By adding an array of 84 Si-CsI(Tl) telescopes the solid-angle coverage of the setup was extended to θ lab =16 . This permitted the complete detection of fragments from the projectile-spectator source. The dominant feature of the systematic set of data is the Z bound universality that is obeyed by the fragment multiplicities and correlations. These observables are invariant with respect to the entrance channel if plotted as a function of Z bound , where Z bound is the sum of the atomic numbers Z i of all projectile fragments with Z i ≥2. No significant dependence on the bombarding energy nor on the target mass is observed. The dependence of the fragment multiplicity on the projectile mass follows a linear scaling law. The reasons for and the limits of the observed universality of spectator fragmentation are explored within the realm of the available data and with model studies. It is found that the universal properties should persist up to much higher bombarding energies than explored in this work and that they are consistent with universal features exhibited by the intranuclear cascade and statistical multifragmentation models. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-01-01

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

  5. Status of the low energy neutron source at Indiana University

    International Nuclear Information System (INIS)

    Baxter, D.V.; Cameron, J.M.; Derenchuk, V.P.; Lavelle, C.M.; Leuschner, M.B.; Lone, M.A.; Meyer, H.O.; Rinckel, T.; Snow, W.M.

    2005-01-01

    The National Science Foundation has recently approved funding for LENS (the low energy neutron source) at Indiana University and construction of this facility has begun. LENS represents a new paradigm for economically introducing neutron scattering into a university or industrial setting. In this design, neutrons are produced in a long-pulse (1 ms) mode through (p,n) reactions on a water-cooled Be target and the target is tightly coupled to a cryogenic moderator with a water reflector. This design gives a facility suitable for materials research, the development of new neutron instrumentation, and the education of new neutron scientists

  6. Nustar: Bringing the High-Energy Universe into Focus

    Science.gov (United States)

    Fineberg, Larry

    2016-01-01

    This is a presentation to students at the University of Florida in the Small Satellite Design Club. The subject matter is the NuSTAR mission and covers topics about the spacecraft itself and the launch campaign. NASA's Nuclear Spectroscopic Telescope Array (NuSTAR) is the first focusing high-energy X-ray mission. Studies the hottest, densest, most energetic phenomena in the Universe. Purpose is to search for black holes, map the remnants of stellar explosions, and study the most extreme active galaxies.

  7. On Dark Energy and Matter of the Expanding Universe

    Directory of Open Access Journals (Sweden)

    Lehnert B.

    2009-04-01

    Full Text Available At present the expanding universe is observed to be dominated by the not fully under- stood concepts of dark energy and matter, in a conceived almost flat Euclidian geometry. As one of the possible efforts to understand the global behaviour of the expanding uni- verse, the present paper attempts to explain these concepts in terms of the pressure force and gravity of a spherical photon gas cloud of zero point energy, in a flat geometry. A difficult point of the conventional theory concerns the frequency distribution of the zero point energy oscillations which leads to the unacceptable result of an infinite total en- ergy per unit volume. A modification of this distribution is therefore proposed which results in finite energy density. A corresponding equilibrium state is investigated, as well as small dynamic deviations from it, to form a basis for a model of the expanding universe. Provided that the crucial points of the present approach hold true, the model satisfies the requirements of cosmic linear dimensions, results in an estimated accelera- tion of the expansion being of the order of the observed one, presents a possible solution of the coincidence problem of dark energy and matter, and provides one of the possible explanations of the observed excess of high-energy electrons and positrons in recent balloon and satellite experiments.

  8. Role of energy conservation and vacuum energy in the evolution of the universe

    CSIR Research Space (South Africa)

    Greben, JM

    2010-06-01

    Full Text Available accommodates the notion of dark energy and proposes a possible explanation for dark matter. It leads to a dual description of the universe, which is reminiscent of the dual theory proposed by Milne in 1937. On the one hand one can describe the universe in terms...

  9. 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

  10. 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.

  11. University of Louisville Research and Energy Independence Program

    Energy Technology Data Exchange (ETDEWEB)

    Sunkara, Mahendra K. [Univ. of Louisville, KY (United States)

    2016-02-16

    The development of domestic, environmentally friendly and sustainable sources of energy and liquid fuel is a critical need for the United States (US). Kentucky (KY) is rich in natural energy and agricultural resources that could provide sustainable energy for the state and for the nation. New technology is needed to capture, store, and distribute this sustainable energy in KY. Development of KY’s sustainable energy resources will create economic benefit for the citizens of KY and can serve as a model for other states in the US. Existing technologies for solar energy collection and storage are practical for regions with high and consistent solar intensity, such as the southwest US. Solar energy is plentiful in KY, but is less intense and less regular. As such, novel innovative technology is needed to capture, store, and distribute this energy. KY also has plentiful biomass resources that can be converted to renewable fuels. In addition, the state offers low energy rates, which are conducive for any type of manufacturing industry. A manufacturing R&D center at the University of Louisville (UofL) can help attract high-tech manufacturing industries to the city of Louisville and the state of KY.

  12. 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...

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. The Transient High Energy Sky and Early Universe Surveyor

    Science.gov (United States)

    O'Brien, P. T.

    2016-04-01

    The Transient High Energy Sky and Early Universe Surveyor is a mission which will be proposed for the ESA M5 call. THESEUS will address multiple components in the Early Universe ESA Cosmic Vision theme:4.1 Early Universe,4.2 The Universe taking shape, and4.3 The evolving violent Universe.THESEUS aims at vastly increasing the discovery space of the high energy transient phenomena over the entire cosmic history. This is achieved via a unique payload providing an unprecedented combination of: (i) wide and deep sky monitoring in a broad energy band(0.3 keV-20 MeV; (ii) focusing capabilities in the soft X-ray band granting large grasp and high angular resolution; and (iii) on board near-IR capabilities for immediate transient identification and first redshift estimate.The THESEUS payload consists of: (i) the Soft X--ray Imager (SXI), a set of Lobster Eye (0.3--6 keV) telescopes with CCD detectors covering a total FOV of 1 sr; (ii) the X--Gamma-rays spectrometer (XGS), a non-imaging spectrometer (XGS) based on SDD+CsI, covering the same FOV than the Lobster telescope extending the THESEUS energy band up to 20 MeV; and (iii) a 70cm class InfraRed Telescope (IRT) observing up to 2 microns with imaging and moderate spectral capabilities.The main scientific goals of THESEUS are to:(a) Explore the Early Universe (cosmic dawn and reionization era) by unveiling the Gamma--Ray Burst (GRBs) population in the first billion years}, determining when did the first stars form, and investigating the re-ionization epoch, the interstellar medium (ISM) and the intergalactic medium (IGM) at high redshifts.(b) Perform an unprecedented deep survey of the soft X-ray transient Universe in order to fill the present gap in the discovery space of new classes of transient; provide a fundamental step forward in the comprehension of the physics of various classes of Galactic and extra--Galactic transients, and provide real time trigger and accurate locations of transients for follow-up with next

  18. The teaching of high energy physics in British universities

    International Nuclear Information System (INIS)

    Barlow, R.

    1992-01-01

    An analysis is given of a survey of the teaching of high energy physics in British universities. The subject changes quickly, and there is a continual conflict between new and old material. Different courses may deal with this in different ways. To find out what is actually being taught to students, details were obtained from all 50 university physics departments in the United Kingdom (UK) by means of a questionnaire. This covered the course structure - whether it was optional or compulsory or contained both elements - the number of lectures given, and the topics covered in the syllabus. The replies give a comprehensive picture of the state of undergraduate teaching of high energy physics in the UK. (Author)

  19. Supergravity, Dark Energy and the Fate of the Universe

    Energy Technology Data Exchange (ETDEWEB)

    Shmakova, Marina

    2002-09-27

    We propose a description of dark energy and acceleration of the universe in extended supergravities with de Sitter (dS) solutions. Some of them are related to M-theory with non-compact internal spaces. Masses of ultra-light scalars in these models are quantized in units of the Hubble constant: m{sup 2} = nH{sup 2}. If dS solution corresponds to a minimum of the effective potential, the universe eventually becomes dS space. If dS solution corresponds to a maximum or a saddle point, which is the case in all known models based on N = 8 supergravity, the flat universe eventually stops accelerating and collapses to a singularity. We show that in these models, as well as in the simplest models of dark energy based on N = 1 supergravity, the typical time remaining before the global collapse is comparable to the present age of the universe, t = O(10{sup 10}) years. We discuss the possibility of distinguishing between various models and finding our destiny using cosmological observations.

  20. Phantom energy accretion onto black holes in a cyclic universe

    International Nuclear Information System (INIS)

    Sun Chengyi

    2008-01-01

    Black holes pose a serious problem in cyclic or oscillating cosmology. It is speculated that, in the cyclic universe with phantom turnarounds, black holes will be torn apart by phantom energy prior to turnaround before they can create any problems. In this paper, using the mechanism of phantom accretion onto black holes, we find that black holes do not disappear before phantom turnaround. But the remanent black holes will not cause any problems due to Hawking evaporation.

  1. 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

  2. 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

  3. 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.)

  4. 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

  5. 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

  6. 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

  7. 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 ...

  8. 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

  9. 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.

  10. High energy physics program at Texas A ampersand M University

    International Nuclear Information System (INIS)

    1992-12-01

    The Texas A ampersand M experimental high energy physics program has been supported since its inception by DOE Contract DE-AS05-81ER40039. During that period we established a viable experimental program at a university which before this time had no program in high energy physics. In 1990, the experimental program was augmented with a program in particle theory. In the accompanying final report, we outline the research work accomplished during the final year of this contract and the program being proposed for consideration by the Department of Energy for future grant support. Some of the particular areas covered are: Collider detector at Fermilab program; the TAMU MACRO program; SSC R ampersand D program; SSC experimental program; and theoretical physics program

  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. 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.

  13. Imprints of dark energy on the structuring of the universe

    International Nuclear Information System (INIS)

    Bouillot, V.

    2012-01-01

    This thesis is dedicated to the research of specific imprints of Dark Energy in both linear and non-linear gravitational collapse processes through theoretical and numerical developments. Indeed, many aspects of cosmology has been tackled: first, to study the influence of various complex Dark Energy models on the halo clustering, we develop in a covariant formalism the usual linear cosmological perturbation theory. It gives an extent of the classical Sasaki-Mukhanov equations to scalar fields coupled with multiple cosmological fluids. The result is the description of the evolution of linear perturbations of complex Dark Energy models with a minimal number of degrees of freedom. In the last decade, the number and quality of cosmological observations on the matter distribution in the Universe as well on the velocity fields have increased exponentially. In particular, recent measurements show the existence of abnormally high velocity fields with respect to the linear theory in ΛCDM. The explanation of this cosmic flow excess at intermediate scales is the main contribution of this thesis: reinterpreting the anomalous cosmic flow (Watkins et al.) measured at scales ∼ 50 Mpc/h as a rare event realization in linear theory, we propose a new cosmological probe. This probe uses the scale of convergence of the measured cosmic flow with the theoretical one. We develop the sensibility on this new cosmological probe in three competitive Dark Energy models. Those results, based on analytical methods, are compared with measures issued from state-of-the-art numerical simulations we are deeply involved in. Then, starting from those numerical simulations, we investigate the dynamical origin of such a cosmic flow: we prove this movement to be due to an asymmetry of the three-dimensional matter distribution at higher scales (∼ 80 Mpc/h). This asymmetry is shown by introducing an original estimator of the matter field, which quantify the deviation from symmetry of a given field

  14. Dark energy: a quantum fossil from the inflationary universe?

    International Nuclear Information System (INIS)

    Sola, Joan

    2008-01-01

    The discovery of dark energy (DE) as the physical cause for the accelerated expansion of the Universe is the most remarkable experimental finding of modern cosmology. However, it leads to insurmountable theoretical difficulties from the point of view of fundamental physics. Inflation, on the other hand, constitutes another crucial ingredient, which seems necessary to solve other cosmological conundrums and provides the primeval quantum seeds for structure formation. One may wonder if there is any deep relationship between these two paradigms. In this work, we suggest that the existence of the DE in the present Universe could be linked to the quantum field theoretical mechanism that may have triggered primordial inflation in the early Universe. This mechanism, based on quantum conformal symmetry, induces a logarithmic, asymptotically free, running of the gravitational coupling. If this evolution persists in the present Universe, and if matter is conserved, the general covariance of Einstein's equations demands the existence of dynamical DE in the form of a running cosmological term, Λ, whose variation follows a power law of the redshift

  15. 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.

  16. 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.

  17. 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

  18. 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...

  19. Ultrahigh energy nuclei propagation in a structured, magnetized universe

    International Nuclear Information System (INIS)

    Armengaud, Eric; Sigl, Guenter; Miniati, Francesco

    2005-01-01

    We compare the propagation of iron and proton nuclei above 10 19 eV in a structured Universe with source and magnetic field distributions obtained from a large-scale structure simulation and source densities ∼10 -5 Mpc -3 . All relevant cosmic ray interactions are taken into account, including photo-disintegration and propagation of secondary products. Iron injection predicts spectral shapes different from proton injection which disagree with existing data below ≅30 EeV. Injection of light nuclei or protons must therefore contribute at these energies. However, at higher energies, existing data are consistent with injection of pure iron with spectral indices between ∼2 and ∼2.4. This allows a significant recovery of the spectrum above ≅100 EeV, especially in the case of large deflections. Significant autocorrelation and anisotropy, and considerable cosmic variance are also predicted in this energy range. The mean atomic mass fluctuates considerably between different scenarios. At energies below 60 EeV, if the observed A > or approx. 35, magnetic fields must have a negligible effect on propagation. At the highest energies the observed flux will be dominated by only a few sources whose location may be determined by next generation experiments to within 10-20 deg. even if extra-galactic magnetic fields are important

  20. How to implement and organize the universal access to energy.

    Energy Technology Data Exchange (ETDEWEB)

    Perez, S.; Clerc, M.

    2007-07-01

    In a world where energy is going to become a rare and strategic commodity for developed countries, it is becoming extremely important to implement and organise universal access to energy for those populations of developing countries who lack it. This is a fundamental issue if we want to avoid the large migrations, tensions and conflicts that will most definitely occur in a world where some have everything and others nothing. In the field of access to energy, as in many others relating to development, financial problems could be reduced, for example by publi-private partnership. In fact, the amounts spent on aid and assisting with the conesquences of a lack of energy are much greater than the amounts necessary to take energy to those without it. This is a political problem, one of organisation and governance at an international level. As representatives of society, and having observed in the field - in the very midst of these populations - the sometimes disastrous consequences of decisions taken without these factors, we have drawn up this plan of action and these proposals in which companies have a key role to play. (auth)

  1. [Medium energy physics at Syracuse University: Technical progress report

    International Nuclear Information System (INIS)

    Souder, P.A.

    1986-01-01

    The primary focus of research has been an experiment at the MIT-Bates Linear Accelerator Center to measure the spin-dependence of elastic scattering of electrons from carbon. The Syracuse University Medium Energy Physics Group is also part of a collaboration which will measure the tensor polarization of deuterons scattered by electrons. Finally, analysis has been completed for an experiment at LAMPF in which the first observation of the exotic ion μ + e - e - was made. 17 refs., 18 figs., 2 tabs

  2. High Energy Physics at the University of Illinois

    Energy Technology Data Exchange (ETDEWEB)

    Liss, Tony M. [University of Illinois; Thaler, Jon J. [University of Illinois

    2013-07-26

    This is the final report for DOE award DE-FG02-91ER40677 (“High Energy Physics at the University of Illinois”), covering the award period November 1, 2009 through April 30, 2013. During this period, our research involved particle physics at Fermilab and CERN, particle physics related cosmology at Fermilab and SLAC, and theoretical particle physics. Here is a list of the activities described in the final report: * The CDF Collaboration at the Fermilab Tevatron * Search For Lepton Flavor Violation in the Mu2e Experiment At Fermilab * The ATLAS Collaboration at the CERN Large Hadron Collider * the Study of Dark Matter and Dark Energy: DES and LSST * Lattice QCD * String Theory and Field Theory * Collider Phenomenology

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. The Transient High Energy Sky and Early Universe Surveyor (THESEUS)

    Science.gov (United States)

    Amati, Lorenzo; O'Brien, Paul T.; Götz, Diego

    2016-07-01

    The Transient High Energy Sky and Early Universe Surveyor (THESEUS) is a mission concept under development by a large international collaboration aimed at exploiting gamma-ray bursts for investigating the early Universe. The main scientific objectives of THESEUS include: investigating the star formation rate and metallicity evolution of the ISM and IGM up to redshift 9-10, detecting the first generation (pop III) of stars, studying the sources and physics of re-ionization, detecting the faint end of galaxies luminosity function. These goals will be achieved through a unique combination of instruments allowing GRB detection and arcmin localization over a broad FOV (more than 1sr) and an energy band extending from several MeVs down to 0.3 keV with unprecedented sensitivity, as well as on-board prompt (few minutes) follow-up with a 0.6m class IR telescope with both imaging and spectroscopic capabilities. Such instrumentation will also allow THESEUS to unveil and study the population of soft and sub-energetic GRBs, and, more in general, to perform monitoring and survey of the X-ray sky with unprecedented sensitivity.

  13. 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.

  14. 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

  15. 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)

  16. 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

  17. 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.

  18. 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

  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. 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

  1. 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.

  2. 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

  3. Thermal Condensate Structure and Cosmological Energy Density of the Universe

    Directory of Open Access Journals (Sweden)

    Antonio Capolupo

    2016-01-01

    Full Text Available The aim of this paper is to study thermal vacuum condensate for scalar and fermion fields. We analyze the thermal states at the temperature of the cosmic microwave background (CMB and we show that the vacuum expectation value of the energy momentum tensor density of photon fields reproduces the energy density and pressure of the CMB. We perform the computations in the formal framework of the Thermo Field Dynamics. We also consider the case of neutrinos and thermal states at the temperature of the neutrino cosmic background. Consistency with the estimated lower bound of the sum of the active neutrino masses is verified. In the boson sector, nontrivial contribution to the energy of the universe is given by particles of masses of the order of 10−4 eV compatible with the ones of the axion-like particles. The fractal self-similar structure of the thermal radiation is also discussed and related to the coherent structure of the thermal vacuum.

  4. The Global Climate and Energy Project at Stanford University: Fundamental Research Towards Future Energy Technologies

    Science.gov (United States)

    Milne, Jennifer L.; Sassoon, Richard E.; Hung, Emilie; Bosshard, Paolo; Benson, Sally M.

    The Global Climate and Energy Project (GCEP), at Stanford University, invests in research with the potential to lead to energy technologies with lower greenhouse gas emissions than current energy technologies. GCEP is sponsored by four international companies, ExxonMobil, GE, Schlumberger, and Toyota and supports research programs in academic institutions worldwide. Research falls into the broad areas of carbon based energy systems, renewables, electrochemistry, and the electric grid. Within these areas research efforts are underway that are aimed at achieving break-throughs and innovations that greatly improve efficiency, performance, functionality and cost of many potential energy technologies of the future including solar, batteries, fuel cells, biofuels, hydrogen storage and carbon capture and storage. This paper presents a summary of some of GCEP's activities over the past 7 years with current research areas of interest and potential research directions in the near future.

  5. 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

  6. 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.

  7. Dark energy, antimatter gravity and geometry of the Universe

    CERN Document Server

    Hajdukovic, Dragan Slavkov

    2010-01-01

    This article is based on two hypotheses. The first one is the existence of the gravitational repulsion between particles and antiparticles. Consequently, virtual particle-antiparticle pairs in the quantum vacuum might be considered as gravitational dipoles. The second hypothesis is that the Universe has geometry of a four-dimensional hyper-spherical shell with thickness equal to the Compton wavelength of a pion, which is a simple generalization of the usual geometry of a 3-hypersphere. It is striking that these two hypotheses lead to a simple relation for the gravitational mass density of the vacuum, which is in very good agreement with the observed dark energy density. It might be a sign that QCD fields provide the largest contribution to the gravitational mass of the physical vacuum; contrary to the prediction of the Standard Model that QCD contribution is much smaller than some other contributions.

  8. Research in High Energy Physics at Duke University

    Energy Technology Data Exchange (ETDEWEB)

    Kotwal, Ashutosh V. [PI; Goshaw, Al [Co-PI; Kruse, Mark [Co-PI; Oh, Seog [Co-PI; Scholberg, Kate [Co-PI; Walter, Chris [Co-PI

    2013-07-29

    This is the Closeout Report for the research grant in experimental elementary particle physics, carried out by the Duke University High Energy Physics (HEP) group. We re- port on physics results and detector development carried out under this grant, focussing on the recent three-year grant period (2010 to 2013). The Duke HEP group consisted of seven faculty members, two senior scientists, ve postdocs and eight graduate students. There were three thrusts of the research program. Measurements at the energy frontier at CDF and ATLAS were used to test aspects of elementary particle theory described by the Stan- dard Model (SM) and to search for new forces and particles beyond those contained within the SM. The neutrino sector was explored using data obtained from a large neutrino detector located in Japan, and R & D was conducted on new experiments to be built in the US. The measurements provided information about neutrino masses and the manner in which neutri- nos change species in particle beams. Two years ago we have started a new research program in rare processes based on the Mu2E experiment at Fermilab. This research is motivated by the search for the ! e transition with unprecedented sensitivity, a transition forbidden in the standard model but allowed in supersymmetric and other models of new physics. The high energy research program used proton and antiproton colliding beams. The experiments were done at the Fermilab Tevatron (proton-antiproton collisions at a center of mass energy of 1.96 TeV) and at the CERN Large Hadron Collider (proton-proton collisions at 7-8 TeV). The neutrino program used data obtained from the Super-Kamiokande detec- tor. This water- lled Cherenkov counter was used to detect and measure the properties of neutrinos produced in cosmic ray showers, and from neutrino beams produced from acceler- ators in Japan. The Mu2E experiment will use a special stopped muon beam to be built at Fermilab.

  9. Research in High Energy Physics at Duke University

    Energy Technology Data Exchange (ETDEWEB)

    Goshaw, Alfred; Kotwal, Ashutosh; Kruse, Mark; Oh, Seog; Scholberg, Kate; Walter, Chris

    2013-07-29

    This is the Closeout Report for the research grant in experimental elementary particle physics, carried out by the Duke University High Energy Physics (HEP) group. We re- port on physics results and detector development carried out under this grant, focussing on the recent three-year grant period (2010 to 2013). The Duke HEP group consisted of seven faculty members, two senior scientists, five postdocs and eight graduate students. There were three thrusts of the research program. Measurements at the energy frontier at CDF and ATLAS were used to test aspects of elementary particle theory described by the Stan- dard Model (SM) and to search for new forces and particles beyond those contained within the SM. The neutrino sector was explored using data obtained from a large neutrino detector located in Japan, and R & D was conducted on new experiments to be built in the US. The measurements provided information about neutrino masses and the manner in which neutri- nos change species in particle beams. Two years ago we have started a new research program in rare processes based on the Mu2E experiment at Fermilab. This research is motivated by the search for the {mu} {yields} e transition with unprecedented sensitivity, a transition forbidden in the standard model but allowed in supersymmetric and other models of new physics. The high energy research program used proton and antiproton colliding beams. The experiments were done at the Fermilab Tevatron (proton-antiproton collisions at a center of mass energy of 1.96 TeV) and at the CERN Large Hadron Collider (proton-proton collisions at 7-8 TeV). The neutrino program used data obtained from the Super-Kamiokande detector. This water-filled Cherenkov counter was used to detect and measure the properties of neutrinos produced in cosmic ray showers, and from neutrino beams produced from acceler- ators in Japan. The Mu2E experiment will use a special stopped muon beam to be built at Fermilab.

  10. Indiana University High Energy Physics Group, Task C

    International Nuclear Information System (INIS)

    Heinz, R.M.; Mufson, S.L.; Musser, J.

    1991-01-01

    The Indiana University High Energy Physics Group, Task C has been actively involved in the MACRO experiment at Gran Sasso and the SSC experiment L during the current contract year. MACRO is a large US-Italian Monopole, Astrophysics, and Cosmic Ray Observatory being built under the Gran Sasso Mountain outside of Rome. Indiana University is in charge of organizing the United States software effort. We have built a state-of-the-art two-meter spectrophotometer for the MACRO liquid scintillator. We are in charge of ERP, the Event Reconstruction Processor online trigger processor for muons and stellar collapse. We are designing an air Cerenkov array to be placed on top of the Gran Sasso. Our other activity involves participation in the SSC experiment L. As long-standing members of L we have done proposal writing and have worked on important L planning and organization matters. We are now doing development work on the L Central Tracker straw drift tubes, including gas optimization, readout, and Monte Carlos. 12 refs., 20 figs., 1 tab

  11. Indiana University High Energy Physics Group, Task C

    Energy Technology Data Exchange (ETDEWEB)

    Heinz, R.M.; Mufson, S.L.; Musser, J.

    1991-01-01

    The Indiana University High Energy Physics Group, Task C has been actively involved in the MACRO experiment at Gran Sasso and the SSC experiment L during the current contract year. MACRO is a large US-Italian Monopole, Astrophysics, and Cosmic Ray Observatory being built under the Gran Sasso Mountain outside of Rome. Indiana University is in charge of organizing the United States software effort. We have built a state-of-the-art two-meter spectrophotometer for the MACRO liquid scintillator. We are in charge of ERP, the Event Reconstruction Processor online trigger processor for muons and stellar collapse. We are designing an air Cerenkov array to be placed on top of the Gran Sasso. Our other activity involves participation in the SSC experiment L. As long-standing members of L we have done proposal writing and have worked on important L planning and organization matters. We are now doing development work on the L Central Tracker straw drift tubes, including gas optimization, readout, and Monte Carlos. 12 refs., 20 figs., 1 tab.

  12. Sustainability Assessment: Energy Efficiency in Buildings at a Community University

    Directory of Open Access Journals (Sweden)

    Stephane Louise Bocasanta

    2017-10-01

    Full Text Available This research aims to analyze the degree of sustainability of a building in a community university (object of analysis, as regards its energy efficiency. Therefore, it seeks out to contribute to the literature, provide a basis for the application of SICOGEA system in other buildings and contribute to the consolidation of an effective and consistent environmental management system. The research can be classified, as to its technical procedures, as a case study. As to its objectives it is descriptive, with a qualitative approach. The literature on environmental management and sustainability assessment of buildings was used to support the research. As to the results found, the overall University sustainability rate was 48%, which can be classified as regular, that is, it aims to deal with the legislation only. Therefore, it is believed that the institution can make improvements to achieve a more efficient index. By taking into consideration the deficit items, the following is suggested: to introduce sustainable procurement; to strive for stamps and certifications; to avoid environmental fines and indemnity; and to implement environmental auditing. However, it is clarified that these are suggestions that should be taken into consideration along with financial matters and within the institution planning questions. The analysis of financial sustainability was considered good and, ideally, it will go on.

  13. Howard University Energy Expert Systems Institute Summer Program (EESI)

    Science.gov (United States)

    Momoh, James A.; Chuku, Arunsi; Abban, Joseph

    1996-01-01

    Howard University, under the auspices of the Center for Energy Systems and Controls runs the Energy Expert Systems Institute (EESI) summer outreach program for high school/pre-college minority students. The main objectives are to introduce precollege minority students to research in the power industry using modern state-of-the-art technology such as Expert Systems, Fuzzy Logic and Artificial Neural Networks; to involve minority students in space power management, systems and failure diagnosis; to generate interest in career options in electrical engineering; and to experience problem-solving in a teamwork environment consisting of faculty, senior research associates and graduate students. For five weeks the students are exposed not only to the exciting experience of college life, but also to the inspiring field of engineering, especially electrical engineering. The program consists of lectures in the fundamentals of engineering, mathematics, communication skills and computer skills. The projects are divided into mini and major. Topics for the 1995 mini projects were Expert Systems for the Electric Bus and Breast Cancer Detection. Topics on the major projects include Hybrid Electric Vehicle, Solar Dynamics and Distribution Automation. On the final day, designated as 'EESI Day' the students did oral presentations of their projects and prizes were awarded to the best group. The program began in the summer of 1993. The reaction from the students has been very positive. The program also arranges field trips to special places of interest such as the NASA Goddard Space Center.

  14. The expanding universe of ribonucleoproteins: of novel RNA-binding proteins and unconventional interactions.

    Science.gov (United States)

    Beckmann, Benedikt M; Castello, Alfredo; Medenbach, Jan

    2016-06-01

    Post-transcriptional regulation of gene expression plays a critical role in almost all cellular processes. Regulation occurs mostly by RNA-binding proteins (RBPs) that recognise RNA elements and form ribonucleoproteins (RNPs) to control RNA metabolism from synthesis to decay. Recently, the repertoire of RBPs was significantly expanded owing to methodological advances such as RNA interactome capture. The newly identified RNA binders are involved in diverse biological processes and belong to a broad spectrum of protein families, many of them exhibiting enzymatic activities. This suggests the existence of an extensive crosstalk between RNA biology and other, in principle unrelated, cell functions such as intermediary metabolism. Unexpectedly, hundreds of new RBPs do not contain identifiable RNA-binding domains (RBDs), raising the question of how they interact with RNA. Despite the many functions that have been attributed to RNA, our understanding of RNPs is still mostly governed by a rather protein-centric view, leading to the idea that proteins have evolved to bind to and regulate RNA and not vice versa. However, RNPs formed by an RNA-driven interaction mechanism (RNA-determined RNPs) are abundant and offer an alternative explanation for the surprising lack of classical RBDs in many RNA-interacting proteins. Moreover, RNAs can act as scaffolds to orchestrate and organise protein networks and directly control their activity, suggesting that nucleic acids might play an important regulatory role in many cellular processes, including metabolism.

  15. 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.

  16. 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.)

  17. 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.

  18. The social ties that bind: social anxiety and academic achievement across the university years.

    Science.gov (United States)

    Brook, Christina A; Willoughby, Teena

    2015-05-01

    Given that engagement and integration in university/college are considered key to successful academic achievement, the identifying features of social anxiety, including fear of negative evaluation and distress and avoidance of new or all social situations, may be particularly disadvantageous in the social and evaluative contexts that are integral to university/college life. Thus, the purpose of this study was to examine the direct effects of social anxiety on academic achievement, as well as investigate an indirect mechanism through which social anxiety might impact on academic achievement, namely, the formation of new social ties in university. The participants were 942 (71.7 % female; M = 19 years at Time 1) students enrolled in a mid-sized university in Southern Ontario, Canada. Students completed annual assessments of social anxiety, social ties, and academic achievement for three consecutive years. The results from an autoregressive cross-lag path analysis indicated that social anxiety had a significant and negative direct relationship with academic achievement. Moreover, the negative indirect effect of social anxiety on academic achievement through social ties was significant, as was the opposing direction of effects (i.e., the indirect effect of academic achievement on social anxiety through social ties). These findings highlight the critical role that social ties appear to play in successful academic outcomes and in alleviating the effects of social anxiety during university/college.

  19. 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.

  20. 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.

  1. 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.

  2. Energy saving and solar energy use in the University of Valencia (Spain)

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Amo, J.L.; Tena, F.; Martinez-Lozano, J.A.; Utrillas, M.P. [Universitat de Valencia (Spain). Grupo de Radiacion Solar

    2004-04-01

    Recent years have seen increasing public interest in issues related to energy saving and concern for the environment. It is important to highlight the work of public institutions in this respect. This was the motive that led the University of Valencia to finance a pilot project with the objective of studying useful initiatives for optimising energy consumption in accordance with the institution's needs as well as the incorporation of innovative and more efficient technologies. The approach was to consider various aspects ranging from the analysis of the current energy consumption and the state of the installations, through the substitution of some energy inefficient components, to the study of the possible installation of a photovoltaic solar powered electricity generation station connected to the network. Also purely technical questions on economic efficiency should not be forgotten as this could lead to a reduction in energy consumption and the optimisation of the current energy consuming equipment, since generally, it is this question that limits the possible energy saving actions. (author)

  3. 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.

  4. 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

  5. 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.

  6. 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...

  7. 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

  8. 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.

  9. Dark energy and bouncing universe from k-fields

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Jin U

    2009-09-11

    In this thesis we consider some cosmological implications of k-fields, which are general scalar fields with non-canonical kinetic terms in the action. Cosmological scenarios with k-essence are invoked in order to explain the observed late-time acceleration of the universe. These scenarios avoid the need for fine-tuned initial conditions (the ''coincidence problem'') because of the attractor-like dynamics of the k-essence field {phi}. We carry out a comprehensive study of attractor-like cosmological solutions (''trackers'') involving a k-essence scalar field {phi} and another matter component. The result of this study is a complete classification of k-essence Lagrangians that admit asymptotically stable tracking solutions, among all Lagrangians of the form p=K({phi})L(X). Using this classification, we select the class of models that describe the late-time acceleration and avoid the coincidence problem through the tracking mechanism. In the context of k-essence cosmology, the superluminal epoch does not lead to causality violations. We discuss the implications of superluminal signal propagation for possible causality violations in Lorentz-invariant field theories. Another application of k-fields was made in the new ekpyrotic scenario that attempts to solve the big-bang singularity problem by involving violation of the null energy condition in a model which combines the ekpyrotic/cyclic scenario with the ghost condensate theory and the curvation mechanism of production of adiabatic perturbations of metric. The Lagrangian of this theory, as well as of the ghost condensate model, contains a term with higher derivatives, which was added to the theory to stabilize its vacuum state. We find that this term may affect the dynamics of the cosmological evolution. Moreover, after a proper quantization, this term results in the existence of a new ghost field with negative energy, which leads to a catastrophic vacuum instability. We explain

  10. Dark energy and bouncing universe from k-fields

    International Nuclear Information System (INIS)

    Kang, Jin U

    2009-01-01

    In this thesis we consider some cosmological implications of k-fields, which are general scalar fields with non-canonical kinetic terms in the action. Cosmological scenarios with k-essence are invoked in order to explain the observed late-time acceleration of the universe. These scenarios avoid the need for fine-tuned initial conditions (the ''coincidence problem'') because of the attractor-like dynamics of the k-essence field φ. We carry out a comprehensive study of attractor-like cosmological solutions (''trackers'') involving a k-essence scalar field φ and another matter component. The result of this study is a complete classification of k-essence Lagrangians that admit asymptotically stable tracking solutions, among all Lagrangians of the form p=K(φ)L(X). Using this classification, we select the class of models that describe the late-time acceleration and avoid the coincidence problem through the tracking mechanism. In the context of k-essence cosmology, the superluminal epoch does not lead to causality violations. We discuss the implications of superluminal signal propagation for possible causality violations in Lorentz-invariant field theories. Another application of k-fields was made in the new ekpyrotic scenario that attempts to solve the big-bang singularity problem by involving violation of the null energy condition in a model which combines the ekpyrotic/cyclic scenario with the ghost condensate theory and the curvation mechanism of production of adiabatic perturbations of metric. The Lagrangian of this theory, as well as of the ghost condensate model, contains a term with higher derivatives, which was added to the theory to stabilize its vacuum state. We find that this term may affect the dynamics of the cosmological evolution. Moreover, after a proper quantization, this term results in the existence of a new ghost field with negative energy, which leads to a catastrophic vacuum instability. We explain why one cannot treat this dangerous term as a

  11. Vacuum Energy and Inflation: 4. An Inflationary Universe

    Science.gov (United States)

    Huggins, Elisha

    2013-01-01

    This is the fourth paper in a series of four. The first paper in the series, "Vacuum Energy and Inflation: 1. A Liter of Vacuum Energy" [EJ1024183] discusses an example of vacuum energy. Vacuum energy is explained as an energy with a negative pressure whose energy density remains constant in an expanding space. Paper 2, "Vacuum…

  12. High Energy Physics at Tufts University Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Goldstein, Gary R. [Tufts Univ., Medford, MA (United States); Oliver, William P. [Tufts Univ., Medford, MA (United States); Napier, Austin [Tufts Univ., Medford, MA (United States); Gallagher, Hugh R. [Tufts Univ., Medford, MA (United States)

    2012-07-18

    In this Final Report, we the researchers of the high energy physics group at Tufts University summarize our works and achievements in three frontier areas of elementary particle physics: (i) Neutrino physics at the Intensity Frontier, (ii) Collider physics at the Energy Frontier, and (iii) Theory investigations of spin structure and quark-gluon dynamics of nucleons using quantum chromodynamics. With our Neutrino research we completed, or else brought to a useful state, the following: Data-taking, physics simulations, physics analysis, physics reporting, explorations of matter effects, and detector component fabrication. We conducted our work as participants in the MINOS, NOvA, and LBNE neutrino oscillation experiments and in the MINERvA neutrino scattering experiment. With our Collider research we completed or else brought to a useful state: Data-taking, development of muon system geometry and tracking codes, software validation and maintenance, physics simulations, physics analysis, searches for new particles, and study of top-quark and B-quark systems. We conducted these activities as participants in the ATLAS proton-proton collider experiment at CERN and in the CDF proton-antiproton collider experiment at Fermilab. In our Theory research we developed QCD-based models, applications of spin phenomenology to fundamental systems, fitting of models to data, presenting and reporting of new concepts and formalisms. The overarching objectives of our research work have always been: 1) to test and clarify the predictions of the Standard Model of elementary particle physics, and 2) to discover new phenomena which may point the way to a more unified theoretical framework.

  13. Fourth Energy Symposium of the University of St. Gall - Proceedings

    International Nuclear Information System (INIS)

    2006-01-01

    These comprehensive proceedings contain the presentations made at the fourth energy symposium held in Baden, Switzerland by the University of St. Gall, Switzerland. The theme of the conference was Swiss legislation on electricity market liberalisation and its influence on the future general conditions placed on the electricity supply industry in Switzerland. The first presentation, made by Walter Steinmann, director of the Swiss Federal Office of Energy, presented an overview of the new legislation and the developments to be noted in the international area. In a review of future developments, Steinmann explained the legal framework and basics of the new legislation and their influence on decisions to be made in various areas including power generation and distribution as well as those concerning international power deals. The regulatory organs being set up were discussed, as well as the question of whether smaller utilities should co-operate or merge with others. The second contribution, presented by Michael Merker, took a look at the legal aspects of the remuneration for renewable energy that is fed into the public mains. Merker discussed and compared the legal frameworks for renewable energy in the European Union and in Switzerland, including production goals, quotas and certificate models. For Switzerland, the proposed remuneration system was discussed. The third contribution, presented by Werner Graber, focussed on the use of the electricity grid and power distribution systems. Their value, their costs and the price for their use formed the framework of the presentation. Reference was made to the various articles in the new Swiss legislation that pertain to such aspects. Many of these points are discussed in detail. The next contribution, presented by Wolfgang Urbantschitsch, described the role played by the state power regulator E-Control in Austria and the relationships between the various players to be found in the Austrian power market. Also, a power

  14. Interacting polytropic gas model of phantom dark energy in non-flat universe

    International Nuclear Information System (INIS)

    Karami, K.; Ghaffari, S.; Fehri, J.

    2009-01-01

    By introducing the polytropic gas model of interacting dark energy, we obtain the equation of state for the polytropic gas energy density in a non-flat universe. We show that for an even polytropic index by choosing K>Ba (3)/(n) , one can obtain ω Λ eff <-1, which corresponds to a universe dominated by phantom dark energy. (orig.)

  15. High-energy physics at Tufts University. Final report

    International Nuclear Information System (INIS)

    1982-01-01

    This Final Report summarizes research accomplished at Tufts University in High Energy Physics during the period 1957 to 1982, with emphasis on the period since 1979 when next previous such summary report was submitted. Activities and publications up to 31 December 1982 and not earlier reported are listed. Principal accomplishments during the past six years include: measurement of the near equality of the charmed D 0 and D +- lifetimes; determination of important features of nu/sub μ/ cross sections on nucleons, of majority quark momentum distributions, of charmed #betta#/sub c/ + production and decay of quark and di-quark fragmentation, and of Z 0 left-handed couplings to u- and d-quarks; the second observation of the upsilon particle; the hadronic production of the J/psi particle via the chi charmonium state; observation of virtual-photon shadowing in deep-inelastic muon scattering; and observation of evidence for two new scalar meson states. In theoretical work, a detailed understanding of the nature of optimal representations of amplitudes and observables in scattering processes has been achieved

  16. BOOK REVIEW: Fusion: The Energy of the Universe

    Science.gov (United States)

    Lister, J.

    2006-05-01

    This book outlines the quest for fusion energy. It is presented in a form which is accessible to the interested layman, but which is precise and detailed for the specialist as well. The book contains 12 detailed chapters which cover the whole of the intended subject matter with copious illustrations and a balance between science and the scientific and political context. In addition, the book presents a useful glossary and a brief set of references for further non-specialist reading. Chapters 1 to 3 treat the underlying physics of nuclear energy and of the reactions in the sun and in the stars in considerable detail, including the creation of the matter in the universe. Chapter 4 presents the fusion reactions which can be harnessed on earth, and poses the fundamental problems of realising fusion energy as a source for our use, explaining the background to the Lawson criterion on the required quality of energy confinement, which 50 years later remains our fundamental milestone. Chapter 5 presents the basis for magnetic confinement, introducing some early attempts as well as some straightforward difficulties and treating linear and circular devices. The origins of the stellarator and of the tokamak are described. Chapter 6 is not essential to the mission of usefully harnessing fusion energy, but nonetheless explains to the layman the difference between fusion and fission in weapons, which should help the readers understand the differences as sources of peaceful energy as well, since this popular confusion remains a problem when proposing fusion with the `nuclear' label. Chapter 7 returns to energy sources with laser fusion, or inertial confinement fusion, which constitutes both military and civil research, depending on the country. The chapter provides a broad overview of the progress right up to today's hopes for fast ignition. The difficulty of harnessing fusion energy by magnetic or inertial confinement has created a breeding ground for what the authors call `false

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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...

  3. 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

  4. 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

  5. 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.

  6. The energy audit process for universities accommodation in Malaysia: a preliminary study

    Science.gov (United States)

    Dzulkefli Muhammad, Hilmi

    2017-05-01

    The increase of energy consumption in the Malaysian Universities has raised national concerns due to the fact that its consumption increase government fiscal budget and at the same time contributes negative impacts towards the environment. The purpose of this research is to focus on the process of energy audit conducted in the Malaysian universities and to identify the significant practice that can improve energy consumption of the selected universities. The significant criteria in energy audit may be found by comparing the energy implementation process of selected Malaysian universities through the investigation of energy consumption behavior and the number of electrical appliances, equipment, machinery and buildings activities that have an impact on energy consumption that can improve energy-efficiency in building. The Energy Efficiency Index (EEI) will be used as an indicator and combined with the suggested application of HOMER software to obtain solution and possible improvement of energy consumption during energy audit implementation. A document analysis approach will also be obtained in order to identify the best practice through the selected energy documentations. The result of this research may be used as a guideline for other universities that consume high energy in order to help improving the implementation of energy audit process in their universities.

  7. 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.

  8. 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)

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. 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...

  4. An Energy Consumption Study for a Malaysian University

    OpenAIRE

    Fu E. Tang

    2012-01-01

    The increase in energy demand has raised concerns over adverse impacts on the environment from energy generation. It is important to understand the status of energy consumption for institutions such as Curtin Sarawak to ensure the sustainability of energy usage, and also to reduce its costs. In this study, a preliminary audit framework was developed and was conducted around the Malaysian campus to obtain information such as the number and specifications of electrical appl...

  5. 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...

  6. 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.

  7. 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

  8. Smart campus: Data on energy generation costs from distributed generation systems of electrical energy in a Nigerian University

    Directory of Open Access Journals (Sweden)

    Joshua O. Okeniyi

    2018-04-01

    Full Text Available This data article presents comparisons of energy generation costs from gas-fired turbine and diesel-powered systems of distributed generation type of electrical energy in Covenant University, Ota, Nigeria, a smart university campus driven by Information and Communication Technologies (ICT. Cumulative monthly data of the energy generation costs, for consumption in the institution, from the two modes electric power, which was produced at locations closed to the community consuming the energy, were recorded for the period spanning January to December 2017. By these, energy generation costs from the turbine system proceed from the gas-firing whereas the generation cost data from the diesel-powered generator also include data on maintenance cost for this mode of electrical power generation. These energy generation cost data that were presented in tables and graphs employ descriptive probability distribution and goodness-of-fit tests of statistical significance as the methods for the data detailing and comparisons. Information details from this data of energy generation costs are useful for furthering research developments and aiding energy stakeholders and decision-makers in the formulation of policies on energy generation modes, economic valuation in terms of costing and management for attaining energy-efficient/smart educational environment. Keywords: Smart campus, Energy consumption, Energy efficiency, Load forecasting, Energy management, Learning analytics, Nigerian university, Education data mining

  9. 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

  10. 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

  11. 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.

  12. Interacting dark energy and the expansion of the universe

    CERN Document Server

    Silbergleit, Alexander S

    2017-01-01

    This book presents a high-level study of cosmology with interacting dark energy and no additional fields. It is known that dark energy is not necessarily uniform when other sources of gravity are present: interaction with matter leads to its variation in space and time. The present text studies the cosmological implications of this circumstance by analyzing cosmological models in which the dark energy density interacts with matter and thus changes with the time. The book also includes a translation of a seminal article about the remarkable life and work of E.B. Gliner, the first person to suggest the concept of dark energy in 1965.

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. Conference on energy research at historically black universities

    Energy Technology Data Exchange (ETDEWEB)

    1980-01-01

    A conference was convened to present and discuss significant research and development in Historically Black Institutions (current and past); areas that show potential for inter-institutional collaboration and the sharing of facilities; existing capabilities to sustain funded research activities and future potential for expansion and enhancement; and appropriate arrangements for maximum interaction with industry and government agencies. Papers were presented at small group meetings in various energy research areas, and abstracts of the projects or programs are presented. The Solar Energy small group provided contributions in the areas of photovoltaics, biomass, solar thermal, and wind. Research reported on by the Fossil Fuel small group comprises efforts in the areas of fluidized bed combustion of coal, coal liquefaction, and oil shale pyrolysis. Five research programs reported on by the Conservation Research small group involve a summer workshop for high school students on energy conservation; use of industrial waste heat for a greenhouse; solar energy and energy conservation research and demonstration; energy efficiency and management; and a conservation program targeted at developing a model for educating low income families. The Environment Impact groups (2) presented contributions on physical and chemical impacts and biological monitors and impacts. The Policy Research group presented four papers on a careful analysis of the Equity issues; one on a model for examining the economic issue in looking at the interaction between energy technology and the state of the economy; and a second paper examined the institutional constraints on environmental oriented energy policy. Six additional abstracts by invited participants are presented. (MCW)

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Impact of Binding Study Advice on Study Behavior and Pre-University Education Qualification Factors in a Problem-Based Psychology Bachelor Program

    Science.gov (United States)

    de Koning, Björn B.; Loyens, Sofie M. M.; Rikers, Remy M. J. P.; Smeets, Guus; van der Molen, Henk T.

    2014-01-01

    In the Netherlands, university programs increasingly use the binding study advice (BSA) to select students after the first year. Students with insufficient progress after the first year and who therefore do not conform to pre-defined BSA norms have to quit their program. This study investigated whether the introduction of the BSA is associated…

  3. Smart campus: Data on energy consumption in an ICT-driven university

    Directory of Open Access Journals (Sweden)

    Segun I. Popoola

    2018-02-01

    Full Text Available In this data article, we present a comprehensive dataset on electrical energy consumption in a university that is practically driven by Information and Communication Technologies (ICTs. The total amount of electricity consumed at Covenant University, Ota, Nigeria was measured, monitored, and recorded on daily basis for a period of 12 consecutive months (January–December, 2016. Energy readings were observed from the digital energy meter (EDMI Mk10E located at the distribution substation that supplies electricity to the university community. The complete energy data are clearly presented in tables and graphs for relevant utility and potential reuse. Also, descriptive first-order statistical analyses of the energy data are provided in this data article. For each month, the histogram distribution and time series plot of the monthly energy consumption data are analyzed to show insightful trends of energy consumption in the university. Furthermore, data on the significant differences in the means of daily energy consumption are made available as obtained from one-way Analysis of Variance (ANOVA and multiple comparison post-hoc tests. The information provided in this data article will foster research development in the areas of energy efficiency, planning, policy formulation, and management towards the realization of smart campuses. Keywords: Smart campus, Energy consumption, Energy efficiency, Load forecasting, Energy management

  4. Stanford University: The Building Energy Retrofit Programs. Green Revolving Funds in Action: Case Study Series

    Science.gov (United States)

    Flynn, Emily

    2011-01-01

    Stanford University's Energy Retrofit Program was created in 1993 to target resource reduction and conservation focused projects on campus. Fahmida Ahmed, Associate Director of the Department of Sustainability and Energy Management, says that Stanford has been investing in sustainability and energy-efficiency since the late 1970s, longer than many…

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Relationship between enamel bond fatigue durability and surface free-energy characteristics with universal adhesives.

    Science.gov (United States)

    Nagura, Yuko; Tsujimoto, Akimasa; Barkmeier, Wayne W; Watanabe, Hidehiko; Johnson, William W; Takamizawa, Toshiki; Latta, Mark A; Miyazaki, Masashi

    2018-04-01

    The relationship between enamel bond fatigue durability and surface free-energy characteristics with universal adhesives was investigated. The initial shear bond strengths and shear fatigue strengths of five universal adhesives to enamel were determined with and without phosphoric acid pre-etching. The surface free-energy characteristics of adhesive-treated enamel with and without pre-etching were also determined. The initial shear bond strength and shear fatigue strength of universal adhesive to pre-etched enamel were higher than those to ground enamel. The initial shear bond strength and shear fatigue strength of universal adhesive to pre-etched enamel were material dependent, unlike those to ground enamel. The surface free-energy of the solid (γ S ) and the hydrogen-bonding force (γSh) of universal adhesive-treated enamel were different depending on the adhesive, regardless of the presence or absence of pre-etching. The bond fatigue durability of universal adhesives was higher to pre-etched enamel than to ground enamel. In addition, the bond fatigue durability to pre-etched enamel was material dependent, unlike that to ground enamel. The surface free-energy characteristics of universal adhesive-treated enamel were influenced by the adhesive type, regardless of the presence or absence of pre-etching. The surface free-energy characteristics of universal adhesive-treated enamel were related to the results of the bond fatigue durability. © 2018 Eur J Oral Sci.

  11. 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)

  12. Casimir energy density for spherical universes in n-dimensional spacetime

    International Nuclear Information System (INIS)

    Oezcan, Mustafa

    2006-01-01

    We consider the Casimir effect for the massless conformal scalar field in an n-dimensional, closed, static universe. We calculate the renormalized vacuum energy density using the covariant point-splitting method, the mode-sum regularization and the renormalized vacuum energy with the zeta-function regularization. We observe that all odd spacetime dimensions give us the zero renormalized vacuum energy density. For even spacetime dimensions the renormalized vacuum energy density oscillates in sign. The result agrees with three regularization techniques. The Casimir energy density for spherical universes in n-dimensional spacetime is regarded as interesting both to understand the correspondence between the sign of the effect and the dimension of manifold in topology and as a key to confirming the Casimir energy for half spherical universes (manifold with boundary) in n-dimensional spacetime

  13. Energy Efficiency and Universal Design in Home Renovations - A Comparative Review.

    Science.gov (United States)

    Kapedani, Ermal; Herssens, Jasmien; Verbeeck, Griet

    2016-01-01

    Policy and societal objectives indicate a large need for housing renovations that both accommodate lifelong living and significantly increase energy efficiency. However, these two areas of research are not yet examined in conjunction and this paper hypothesizes this as a missed opportunity to create better renovation concepts. The paper outlines a comparative review on research in Energy Efficiency and Universal Design in order to find the similarities and differences in both depth and breadth of knowledge. Scientific literature in the two fields reveals a disparate depth of knowledge in areas of theory, research approach, and degree of implementation in society. Universal Design and Energy Efficiency are part of a trajectory of expanding scope towards greater sustainability and, although social urgency has been a driver of the research intensity and approach in both fields, in energy efficiency there is an engineering, problem solving approach while Universal Design has a more sociological, user-focused one. These different approaches are reflected in the way home owners in Energy Efficiency research are viewed as consumers and decision makers whose drivers are studied, while Universal Design treats home owners as informants in the design process and studies their needs. There is an inherent difficulty in directly merging Universal Design and Energy Efficiency at a conceptual level because Energy Efficiency is understood as a set of measures, i.e. a product, while Universal Design is part of a (design) process. The conceptual difference is apparent in their implementation as well. Internationally energy efficiency in housing has been largely imposed through legislation, while legislation directly mandating Universal Design is either non-existent or it has an explicit focus on accessibility. However, Energy Efficiency and Universal Design can be complementary concepts and, even though it is more complex than expected, the combination offers possibilities to advance

  14. 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.

  15. 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

  16. 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

  17. Indiana University High Energy Physics Group, Task C

    International Nuclear Information System (INIS)

    Bower, C.; Heinz, R.; Mufson, S.; Musser, J.

    1993-01-01

    The Indiana University Task C group is participating in the experiments GEM at the SSC and MACRO at the Gran Sasso. After an introduction to GEM in paragraph II, a detailed report is presented on the work done during the current contract period on the design of the outer region of the GEM Central Tracker. The Central Tracker Monte Carlo, which was the other significant GEM activity by the group, is included. In paragraph III is introduced MACRO and a brief status report is given. Muon Astronomy analysis done using MACRO data is also presented

  18. Energy Optimization in Dyehouse | Jeetah | University of Mauritius ...

    African Journals Online (AJOL)

    ... that the initial investment on the paint, whose shell life is 2 years, would be recuperated by the 11th month. The positive net present value (2411 MUR) and high internal rate of return (80%) obtained suggested that the project should go ahead. Keywords: Insulation paint, steam consumption, energy optimization, dyehouse ...

  19. Characteristics of University Students Who Mix Alcohol and Energy Drinks

    Science.gov (United States)

    Bonar, Erin E.; Green, Michaela R.; Ashrafioun, Lisham

    2017-01-01

    Objective: Research has identified correlates (e.g., drug use, risky sex, smoking) of using alcohol mixed with energy drinks (AMEDs). Few studies have investigated common mental health-related concerns (e.g., depression, sleep). Participants: Alcohol-using college students (n = 380 never used AMEDs, n = 180 used AMEDs) were recruited in the study…

  20. Driving the Energy Transition at Maastricht University? Analysing the Transformative Potential of the Student-Driven and Staff-Supported Maastricht University Green Office

    NARCIS (Netherlands)

    Spira, Felix; Baker-Shelley, Alex

    2014-01-01

    Strategies on how to improve energy efficiency at universities as part of the global energy transition are barely understood. This study aims to contribute to this body of knowledge, by investigating the energy efficiency transition at Maastricht University. Using the Multi-Level Perspective of

  1. 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 .

  2. 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.

  3. 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

  4. High energy physics at Tufts University. Progress report

    International Nuclear Information System (INIS)

    1976-09-01

    In the past year the Bubble Chamber Group has been involved in a wide range of activities in experimental high energy physics. Beam momenta varying from 2.9 to 300 GeV/c; bubble chambers including the FNAL 30-inch, BNL 80-inch, ANL 12-foot and FNAL 15-foot; targets which include hydrogen, deuterium, hydrogen with downstream plate, and deuterium with downstream spark chambers; beam particles including K - , anti p and p--one is still waiting for neutrinos--were used. A search was made for exotic particles and charmed particles, continued to study strange baryons and mesons, probed the dimensions of the ''fireball,'' and studied multiplicities and correlations in high energy collisions. The following progress in each of the activities which have taken place is summarized. A list of publications is included

  5. Experimental High Energy Physics Brandeis University Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Blocker, Craig A. [Brandeis Univ., Waltham, MA (United States). Dept. of Physics; Bensinger, James [Brandeis Univ., Waltham, MA (United States); Sciolla, Gabriella [Brandeis Univ., Waltham, MA (United States); Wellenstein, Hermann [Brandeis Univ., Waltham, MA (United States)

    2013-07-26

    During the past three years, the Brandeis experimental particle physics group was comprised of four faculty (Bensinger, Blocker, Sciolla, and Wellenstein), one research scientist, one post doc, and ten graduate students. The group focused on the ATLAS experiment at LHC. In 2011, the LHC delivered 5/fb-1 of pp colliding beam data at a center-of-mass energy of 7 TeV. In 2012, the center-of-mass energy was increased to 8 TeV, and 20/fb-1 were delivered. The Brandeis group focused on two aspects of the ATLAS experiment $-$ the muon detection system and physics analysis. Since data taking began at the LHC in 2009, our group actively worked on ATLAS physics analysis, with an emphasis on exploiting the new energy regime of the LHC to search for indications of physics beyond the Standard Model. The topics investigated were Z' → ll, Higgs → ZZ* -. 4l, lepton flavor violation, muon compositeness, left-right symmetric theories, and a search for Higgs → ee. The Brandeis group has for many years been a leader in the endcap muon system, making important contributions to every aspect of its design and production. During the past three years, the group continued to work on commissioning the muon detector and alignment system, development of alignment software, and installation of remaining chambers.

  6. 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...

  7. 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].

  8. Smart campus: Data on energy consumption in an ICT-driven university.

    Science.gov (United States)

    Popoola, Segun I; Atayero, Aderemi A; Okanlawon, Theresa T; Omopariola, Benson I; Takpor, Olusegun A

    2018-02-01

    In this data article, we present a comprehensive dataset on electrical energy consumption in a university that is practically driven by Information and Communication Technologies (ICTs). The total amount of electricity consumed at Covenant University, Ota, Nigeria was measured, monitored, and recorded on daily basis for a period of 12 consecutive months (January-December, 2016). Energy readings were observed from the digital energy meter (EDMI Mk10E) located at the distribution substation that supplies electricity to the university community. The complete energy data are clearly presented in tables and graphs for relevant utility and potential reuse. Also, descriptive first-order statistical analyses of the energy data are provided in this data article. For each month, the histogram distribution and time series plot of the monthly energy consumption data are analyzed to show insightful trends of energy consumption in the university. Furthermore, data on the significant differences in the means of daily energy consumption are made available as obtained from one-way Analysis of Variance (ANOVA) and multiple comparison post-hoc tests. The information provided in this data article will foster research development in the areas of energy efficiency, planning, policy formulation, and management towards the realization of smart campuses.

  9. Simple energy auditing of male and female campus International Islamic University, Islamabad

    International Nuclear Information System (INIS)

    Anam, S.; Irum, S.; Tahira, S.; Anjuman, S.

    2011-01-01

    Natural resources are an important source of national wealth around the world play an important role in the development of a nation. Due to limited amount of nonrenewable energy sources it is important to conserve natural resources so that they will be available for future generations. Energy audit is a tool to conserve energy. A simple energy audit was conducted at male and female campus of International Islamic university Islamabad. The data has been collected through w alk through survey . Total electricity consumption was determined by calculating the watts of existing electrical appliances in the campuses and than calculate saving potential by replacing three parameters computers, large tube lights and air conditions by energy efficient appliances. The results shows that by replacing current electrical appliances installed in the buildings about 26.5 % of energy would be saved. The university is still under construction it is suggested that in new buildings energy efficient appliance should be installed. (author)

  10. 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

  11. Discretization of space and time: mass-energy relation, accelerating expansion of the Universe, Hubble constant

    OpenAIRE

    Roatta , Luca

    2017-01-01

    Assuming that space and time can only have discrete values, we obtain the expression of the gravitational potential energy that at large distance coincides with the Newtonian. In very precise circumstances it coincides with the relativistic mass-energy relation: this shows that the Universe is a black hole in which all bodies are subjected to an acceleration toward the border of the Universe itself. Since the Universe is a black hole with a fixed radius, we can obtain the density of the Unive...

  12. High energy physics program at Texas A&M University

    Science.gov (United States)

    1990-10-01

    The Texas A&M high energy physics program has achieved significant mile-stones in each of its research initiatives. We are participating in two major operating experiments, CDF and MACRO; the development of two new detector technologies, liquid scintillating fiber calorimetry and knife-edge chambers; and two SSC detector proposals, SDC and TEXAS/EMPACT. We have developed prototypes of a liquid-scintillator fiber calorimeter system, in which internally reflecting channels are imbedded in a lead matrix and filled with liquid scintillator. This approach combines the performance features of fiber calorimetry and the radiation hardness of liquid scintillator, and is being developed for forward calorimetry in TEXAS/EMPACT. A new element in this program is the inclusion of a theoretical high energy physics research program being carried out by D. Nanopoulos and C. Pope. D. Nanopoulos has succeeded in building a string-derived model that unifies all known interactions: flipped SU(5), which is the leading candidate for a TOE. The impact of this work on string phenomenology certainly has far reaching consequences. C. Pope is currently working on some generalizations of the symmetries of string theory, known as W algebras. These are expected to have applications in two- dimensional conformal field theory, two-dimensional extensions of gravity and topological gravity, and W-string theory. The following report presents details of the accomplishments of the Texas A&M program over the past year and the proposed plan of research for the coming year.

  13. High energy physics program at Texas A ampersand M University

    International Nuclear Information System (INIS)

    1990-10-01

    The Texas A ampersand M high energy physics program has achieved significant mile-stones in each of its research initiatives. We are participating in two major operating experiments, CDF and MACRO; the development of two new detector technologies, liquid scintillating fiber calorimetry and knife-edge chambers; and two SSC detector proposals, SDC and TEXAS/EMPACT. We have developed prototypes of a liquid-scintillator fiber calorimeter system, in which internally reflecting channels are imbedded in a lead matrix and filled with liquid scintillator. This approach combines the performance features of fiber calorimetry and the radiation hardness of liquid scintillator, and is being developed for forward calorimetry in TEXAS/EMPACT. A new element in this program is the inclusion of a theoretical high energy physics research program being carried out by D. Nanopoulos and C. Pope. D. Nanopoulos has succeeded in building a string-derived model that unifies all known interactions: flipped SU(5), which is the leading candidate for a TOE. The impact of this work on string phenomenology certainly has far reaching consequences. C. Pope is currently working on some generalizations of the symmetries of string theory, known as W algebras. These are expected to have applications in two- dimensional conformal field theory, two-dimensional extensions of gravity and topological gravity, and W-string theory. The following report presents details of the accomplishments of the Texas A ampersand M program over the past year and the proposed plan of research for the coming year

  14. High Energy Physics Program at Texas A and M University

    International Nuclear Information System (INIS)

    1992-11-01

    The high energy physics program has continued its experimental activities over. In CDF, the Texas A ampersand M group has led an effort to design an upgrade for the silicon vertex detector, and is currently working with the rest of the collaboration on the next major data taking run. In MACRO, work was done on the development of the final version of the wave form digitizing system being implemented for the entire scintillator system. This work is nearing completion, and the system is expected to be up and running on the detector by summer 1993. Work was done within the SDC group to develop gas microstrip chambers for use in precision tracking at the SSC, and in the GEM group, toward the development of a suitable forward calorimeter design. The theoretical high energy physics program has continued the study of a very successful string-derived model that unifies all known interactions: flipped SU(5), which is the leading candidate for a TOE. Work has also continued on some generalizations of the symmetries of string theory, known as W algebras. These are expected to have applications in two-dimensional conformal field theory, two-dimensional extensions of gravity and topological gravity and W-string theory

  15. Smart campus: Data on energy generation costs from distributed generation systems of electrical energy in a Nigerian University.

    Science.gov (United States)

    Okeniyi, Joshua O; Atayero, Aderemi A; Popoola, Segun I; Okeniyi, Elizabeth T; Alalade, Gbenga M

    2018-04-01

    This data article presents comparisons of energy generation costs from gas-fired turbine and diesel-powered systems of distributed generation type of electrical energy in Covenant University, Ota, Nigeria, a smart university campus driven by Information and Communication Technologies (ICT). Cumulative monthly data of the energy generation costs, for consumption in the institution, from the two modes electric power, which was produced at locations closed to the community consuming the energy, were recorded for the period spanning January to December 2017. By these, energy generation costs from the turbine system proceed from the gas-firing whereas the generation cost data from the diesel-powered generator also include data on maintenance cost for this mode of electrical power generation. These energy generation cost data that were presented in tables and graphs employ descriptive probability distribution and goodness-of-fit tests of statistical significance as the methods for the data detailing and comparisons. Information details from this data of energy generation costs are useful for furthering research developments and aiding energy stakeholders and decision-makers in the formulation of policies on energy generation modes, economic valuation in terms of costing and management for attaining energy-efficient/smart educational environment.

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

    Directory of Open Access Journals (Sweden)

    Guangxin Wang

    2013-01-01

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

  17. Voids as alternatives to dark energy and the propagation of γ rays through the universe.

    Science.gov (United States)

    DeLavallaz, Arnaud; Fairbairn, Malcolm

    2012-04-27

    We test the opacity of a void universe to TeV energy γ rays having obtained the extragalactic background light in that universe using a simple model and the observed constraints on the star formation rate history. We find that the void universe has significantly more opacity than a Λ cold dark matter universe, putting it at odds with observations of BL-Lac objects. We argue that while this method of distinguishing between the two cosmologies contains uncertainties, it circumvents any debates over fine-tuning.

  18. Building a universal nuclear energy density functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Nazarewicz, Witold [Univ. of Tennessee, Knoxville, TN (United States)

    2012-07-01

    The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties. Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data. Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  19. COURSE : a new industry led consortium to focus and accelerate energy resources research at Alberta University

    Energy Technology Data Exchange (ETDEWEB)

    Rodgers, R.J. [Imperial Oil Resources Ltd., Calgary, AB (Canada); Bailey, R. [Alberta Oil Sands Technology and Research Authority, Edmonton, AB (Canada); Kirk, M. [Calgary Univ., AB (Canada); Luhning, R.W. [Petroleum Recovery Inst., Calgary, AB (Canada); Kratochvil, R. [Alberta Univ., Edmonton, AB (Canada)

    2000-06-01

    This paper described a new initiative entitled COURSE (Coordination of University Research for Synergy and Effectiveness) which has been created through the collaboration of the energy industry, universities and the Alberta government to promote research in the field of energy resources. Calls for research proposals went out in June 1999 and January 2000. The selected projects will be funded by the Alberta Ministry of Innovation and Science through the Alberta Oil Sands Technology and Research Authority (AOSTRA). The major objectives of COURSE are to increase and align fundamental breakthrough university research with the industry needs, and to provide results that exceed what would be achieved by one university alone. An agreement has been reached whereby the universities own the technology and are the exclusive license agents of the research.

  20. High energy physics program at Texas A and M University

    Energy Technology Data Exchange (ETDEWEB)

    1991-10-01

    The Texas A M experimental high energy physics program continued to reach significant milestones in each of its research initiatives during the course of the past year. We are participating in two major operating experiments, CDF and MACRO. In CDF, the Texas A M group has spearheaded the test beam program to recalibrate the Forward Hadron Calorimeter for the upcoming CDF data run, as well as contributing to the ongoing analysis work on jets and b-quarks. In MACRO, we have assisted in the development of the final version of the wave form digitizing system being implemented for the entire scintillator system. The construction of the first six supermodules of the detector has been completed and all six are currently taking data with streamer chambers while four have the completed scintillator counter system up and running. We have built and tested prototypes of a liquid-scintillator fiber calorimeter system, in which internally reflecting channels are imbedded in a lead matrix and filled with liquid scintillator. This approach combines the performance features of fiber calorimetry and the radiation hardness of liquid scintillator, and is being developed for forward calorimetry at the SSC. The microstrip chamber is a new technology for precision track chambers that offers the performance required for future hadron colliders. The theoretical high energy physics program has continued to develop during the past funding cycle. We have continued the study of their very successful string-derived model that unifies all known interactions; flipped SU(5), which is the leading candidate for a TOE. Work has continued on some generalizations of the symmetries of string theory, known as W algebras. These are expected to have applications in two-dimensional conformal field theory, two-dimensional extensions of gravity and topological gravity and W-string theory.

  1. High energy physics program at Texas A and M University

    International Nuclear Information System (INIS)

    1991-10-01

    The Texas A ampersand M experimental high energy physics program continued to reach significant milestones in each of its research initiatives during the course of the past year. We are participating in two major operating experiments, CDF and MACRO. In CDF, the Texas A ampersand M group has spearheaded the test beam program to recalibrate the Forward Hadron Calorimeter for the upcoming CDF data run, as well as contributing to the ongoing analysis work on jets and b-quarks. In MACRO, we have assisted in the development of the final version of the wave form digitizing system being implemented for the entire scintillator system. The construction of the first six supermodules of the detector has been completed and all six are currently taking data with streamer chambers while four have the completed scintillator counter system up and running. We have built and tested prototypes of a liquid-scintillator fiber calorimeter system, in which internally reflecting channels are imbedded in a lead matrix and filled with liquid scintillator. This approach combines the performance features of fiber calorimetry and the radiation hardness of liquid scintillator, and is being developed for forward calorimetry at the SSC. The microstrip chamber is a new technology for precision track chambers that offers the performance required for future hadron colliders. The theoretical high energy physics program has continued to develop during the past funding cycle. We have continued the study of their very successful string-derived model that unifies all known interactions; flipped SU(5), which is the leading candidate for a TOE. Work has continued on some generalizations of the symmetries of string theory, known as W algebras. These are expected to have applications in two-dimensional conformal field theory, two-dimensional extensions of gravity and topological gravity and W-string theory

  2. High Energy Ion Bombardment Simulation Facility at the University of Pittsburgh

    International Nuclear Information System (INIS)

    McGruer, J.N.; Choyke, W.J.; Doyle, N.J.; Spitznagel, J.A.

    1975-01-01

    The High Energy Ion Bombardment Simulation (HEIBS) Facility located at the University of Pittsburgh is now operational. The E-22 tandem accelerator of the Nuclear Physics Laboratory, fitted with a UNIS source, provides the heavy high energy ions. An auxiliary Van de Graaff accelerator is used for the simultaneous production of He ions. Special features of the simulation laboratory are reported

  3. Achieving a Net Zero Energy Retrofit: Lessons from the University of Hawaii at Manoa

    Energy Technology Data Exchange (ETDEWEB)

    None

    2013-03-01

    The University of Hawaii at Manoa (UHM) partnered with the U.S. Department of Energy (DOE) to develop and implement solutions to retrofit existing buildings to reduce energy consumption by at least 30% as part of DOE’s Commercial Building Partnerships (CBP) Program.

  4. Energy efficient lighting in the residences of staff of the University of ...

    African Journals Online (AJOL)

    CFL) as an energy-efficient lighting system. The results of the study show that even though academics in the university have received information about the use of CFLs as a way of saving energy, very few show interest in their use. It is inferred ...

  5. Dark matter, dark energy, gravitational lensing and the formation of structure in the universe

    International Nuclear Information System (INIS)

    Bernardeau, Francis

    2003-01-01

    The large-scale structure of the universe and its statistical properties can reveal many aspects of the physics of the early universe as well as of its matter content during the cosmic history. Numerous observations, based to a large extent on large-scale structure data, have given us a concordant picture of the energy and matter content in the universe. In view of these results the existence of dark matter has been firmly established although it still evades attempts at direct detection. An even more challenging puzzle is, however, yet to be explained. Indeed the model suggested by the observations is only viable with the presence of a 'dark energy', an ethereal energy associated with the cosmological vacuum, that would represent about two-thirds of the total energy density of the universe. Although strongly indicated by observations, the existence of this component is nonetheless very uncomfortable from a high-energy physics point of view. Its interpretation is a matter of far reaching debates. Indeed, the phenomenological manifestation of this component can be viewed as a geometrical property of large-scale gravity, or as the energy associated with the quantum field vacuum, or else as the manifestation of a new sort of cosmic fluid that would fill space and remain unclustered. Low redshift detailed examinations of the geometrical or clustering properties of the universe should in all cases help clarify the true nature of the dark energy. We present methods that can be used in the future for exploring the low redshift physical properties of the universe. Particular emphasis will be placed on the use of large-scale structure surveys and more specifically on weak lensing surveys that promise to be extremely powerful in exploring the large-scale mass distribution in the universe

  6. Building A Universal Nuclear Energy Density Functional (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Furnstahl, Dick [The Ohio State Univ., Columbus, OH (United States); Horoi, Mihai [Central Michigan Univ., Mount Pleasant, MI (United States); Lusk, Rusty [Argonne National Lab. (ANL), Argonne, IL (United States); Nazarewicz, Witek [Univ. of Tennessee, Knoxville, TN (United States); Ng, Esmond [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Thompson, Ian [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vary, James [Iowa State Univ., Ames, IA (United States)

    2012-09-30

    During the period of Dec. 1 2006 - Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: first, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory. The main physics areas of UNEDF, defined at the beginning of the project, were: ab initio structure; ab initio functionals; DFT applications; DFT extensions; reactions.

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

    OpenAIRE

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

    2009-01-01

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

  8. Future plant of basic research for nuclear energy by university researchers

    International Nuclear Information System (INIS)

    Shibata, Toshikazu

    1984-01-01

    National Committee for Nuclear Energy Research, Japan Science Council has completed a future plan for basic nuclear energy research by university researchers. The JSC has recommended the promotion of basic research for nuclear energy based on the plan in 1983. The future plan consists of four main research fields, namely, (1) improvements of reactor safety, (2) down stream, (3) thorium fuel reactors, and (4) applications of research reactor and radioisotopes. (author)

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

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

    International Nuclear Information System (INIS)

    Huxtable, B.D.

    1988-01-01

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

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

    International Nuclear Information System (INIS)

    Osman, A.; Ramadan, S.

    1986-01-01

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

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

    International Nuclear Information System (INIS)

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

    1984-01-01

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

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

    International Nuclear Information System (INIS)

    Haddou El Ghazi; Anouar Jorio; Izeddine Zorkani

    2013-01-01

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

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

    Science.gov (United States)

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

    2018-06-01

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

  15. Solar power for energy sustainability and environmental friendliness of Curtin University Sarawak

    Science.gov (United States)

    Palanichamy, C.; Goh, Alvin

    2016-03-01

    The demand on electrical energy is rapidly increasing. Everything around us requires electrical energy either during its production or usage stage. Sustainability has become the main concern nowadays as the availability of fossil fuels is limited. As renewable energy is the path-way to energy sustainability and environmental friendly environment, this paper proposes a solar power system for Curtin University Sarawak to reduce its electricity consumption and greenhouse gas emissions. The proposed 208 kW solar system saves an energy consumption of more than 380,000 kWh per year, and a CO2 offset by 285 Tons per year

  16. Solar power for energy sustainability and environmental friendliness of Curtin University Sarawak

    International Nuclear Information System (INIS)

    Palanichamy, C; Goh, Alvin

    2016-01-01

    The demand on electrical energy is rapidly increasing. Everything around us requires electrical energy either during its production or usage stage. Sustainability has become the main concern nowadays as the availability of fossil fuels is limited. As renewable energy is the path-way to energy sustainability and environmental friendly environment, this paper proposes a solar power system for Curtin University Sarawak to reduce its electricity consumption and greenhouse gas emissions. The proposed 208 kW solar system saves an energy consumption of more than 380,000 kWh per year, and a CO 2 offset by 285 Tons per year (paper)

  17. India's energy security: A sample of business, government, civil society, and university perspectives

    International Nuclear Information System (INIS)

    Bambawale, Malavika Jain; Sovacool, Benjamin K.

    2011-01-01

    This article explores the concept of energy security perceived and understood by a sample of government, business, civil society, and university stakeholders in India. Based on a literature review, the authors hypothesize what energy experts suggest energy security is for India. The article then tests these hypotheses through the use of a survey completed by 172 Indian respondents. The article begins by describing its methodology before summarizing the results of the literature review to distill seven working hypotheses related to energy security in India. These hypotheses relate to (1) security of energy supply, (2) equitable access to energy services, (3) research and development of new energy technologies, (4) energy efficiency and conservation, (5) self-sufficiency and trade in energy fuels, (6) nuclear power, and (7) the energy-water nexus. It then tests these hypotheses with our survey instrument before concluding with implications for energy policy in India and beyond. - Research highlights: → We measured the concept of energy security for India through a survey that tested the importance of 16 dimensions. → For our sample of respondents from India, as hypothesized, security of fossil fuel supply, R and D in new technologies, centralized energy systems, and the availability of clean water emerged as important dimensions. → Equitable access to energy and low energy intensity did not emerge as important dimensions of energy security for our sample even though we hypothesized them to be so.

  18. India's energy security: A sample of business, government, civil society, and university perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Bambawale, Malavika Jain, E-mail: sppmjb@nus.edu.s [Energy Governance Program, Centre on Asia and Globalisation, Lee Kuan Yew School of Public Policy, National University of Singapore, Oei Tiong Ham Building, 469C Bukit Timah Road, Singapore 259772 (Singapore); Sovacool, Benjamin K., E-mail: bsovacool@nus.edu.s [Energy Governance Program, Centre on Asia and Globalisation, Lee Kuan Yew School of Public Policy, National University of Singapore, Oei Tiong Ham Building, 469C Bukit Timah Road, Singapore 259772 (Singapore)

    2011-03-15

    This article explores the concept of energy security perceived and understood by a sample of government, business, civil society, and university stakeholders in India. Based on a literature review, the authors hypothesize what energy experts suggest energy security is for India. The article then tests these hypotheses through the use of a survey completed by 172 Indian respondents. The article begins by describing its methodology before summarizing the results of the literature review to distill seven working hypotheses related to energy security in India. These hypotheses relate to (1) security of energy supply, (2) equitable access to energy services, (3) research and development of new energy technologies, (4) energy efficiency and conservation, (5) self-sufficiency and trade in energy fuels, (6) nuclear power, and (7) the energy-water nexus. It then tests these hypotheses with our survey instrument before concluding with implications for energy policy in India and beyond. - Research highlights: {yields} We measured the concept of energy security for India through a survey that tested the importance of 16 dimensions. {yields} For our sample of respondents from India, as hypothesized, security of fossil fuel supply, R and D in new technologies, centralized energy systems, and the availability of clean water emerged as important dimensions. {yields} Equitable access to energy and low energy intensity did not emerge as important dimensions of energy security for our sample even though we hypothesized them to be so.

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

    International Nuclear Information System (INIS)

    Hakimifard, A.

    2010-01-01

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

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

    Directory of Open Access Journals (Sweden)

    He Xiao-Tao

    2016-01-01

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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

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

    Science.gov (United States)

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

    2018-03-01

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

  3. Solar energy system performance evaluation: Seasonal report for Elcam Tempe Arizona State University, Tempe, Arizona

    Science.gov (United States)

    1980-01-01

    The solar system, Elcam-Tempe, was designed by Elcam Incorporated, Santa Barbara, California, to supply commercial domestic hot water heating systems to the Agriculture Department residence at Arizona State University. The building is a single story residence located at the agriculture experiment farm of the Arizona State University. The energy system's four modes of operation are described. Electrical energy savings at the site was a net of 5.54 million Btu after the 0.17 million Btu of operating energy required to operate collector loop circulating pump were subtracted. The energy savings due to solar was less than the system's potential. On an average, twice as much hot water could have been used with significant solar energy contribution. The system corrosion and deposits caused by using dissimilar metals in the collector loop was the only problem noted with the Elcam-Tempe system.

  4. LOW-ENERGY NUCLEAR PHYSICS NATIONAL HPC INITIATIVE: BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Bulgac, A

    2013-03-27

    This document is a summary of the physics research carried out by the University of Washington centered group. Attached are reports for the previous years as well as the full exit report of the entire UNEDF collaboration.

  5. Looking for the invisible universe - Black matter, black energy, black holes

    International Nuclear Information System (INIS)

    Elbaz, David

    2016-01-01

    As the discovery of the expansion of the universe and of black holes put the study of cosmology into question again because it now refers to invisible things such as black holes, black energy and black matter, the author proposes an other view on the universe within such a context. He first discusses these three enigmas of black matter, black energy and black holes. In a second part, he addresses, discusses and comments five illusions: the Uranian illusion (questions of the existence of an anti-world, of black matter temperature), the Mercurian illusion (quantum gravity, the string theory), the Martian illusion (a patchwork universe, the illusion of the infinite), the cosmic Maya (the John Wheeler's cup, the holographic universe), and the narcissistic illusion

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

    Science.gov (United States)

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

    2018-04-01

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

  7. New holographic scalar field models of dark energy in non-flat universe

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K., E-mail: KKarami@uok.ac.i [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM), Maragha (Iran, Islamic Republic of); Fehri, J. [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2010-02-08

    Motivated by the work of Granda and Oliveros [L.N. Granda, A. Oliveros, Phys. Lett. B 671 (2009) 199], we generalize their work to the non-flat case. We study the correspondence between the quintessence, tachyon, K-essence and dilaton scalar field models with the new holographic dark energy model in the non-flat FRW universe. We reconstruct the potentials and the dynamics for these scalar field models, which describe accelerated expansion of the universe. In the limiting case of a flat universe, i.e. k=0, all results given in [L.N. Granda, A. Oliveros, Phys. Lett. B 671 (2009) 199] are obtained.

  8. New holographic scalar field models of dark energy in non-flat universe

    International Nuclear Information System (INIS)

    Karami, K.; Fehri, J.

    2010-01-01

    Motivated by the work of Granda and Oliveros [L.N. Granda, A. Oliveros, Phys. Lett. B 671 (2009) 199], we generalize their work to the non-flat case. We study the correspondence between the quintessence, tachyon, K-essence and dilaton scalar field models with the new holographic dark energy model in the non-flat FRW universe. We reconstruct the potentials and the dynamics for these scalar field models, which describe accelerated expansion of the universe. In the limiting case of a flat universe, i.e. k=0, all results given in [L.N. Granda, A. Oliveros, Phys. Lett. B 671 (2009) 199] are obtained.

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

    DEFF Research Database (Denmark)

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

    1999-01-01

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

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

    Science.gov (United States)

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

    2017-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-03-15

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

  12. Energy Consumption and Greenhouse Gas Emission Evaluation Scenarios of Mea Fah Luang University

    Directory of Open Access Journals (Sweden)

    Laingoen Onn

    2016-01-01

    Full Text Available In Thailand, quantity of the educational institutes building shared one fourth of commercial building. Among the energy consumption and conservation in the building in Thailand are mostly study in typical office and resident building. Mea Fah Luang University (MFU was selected to represent the educational institutes building where located in the northern part of Thailand. The average temperature in the northern is lower than other parts of Thailand. This study was firstly collected the data about quantity and behaviour of energy consumption in MFU based on the energy audit handbook. Although MFU is located in the northern of Thailand. The highest energy consumption is in the part of air condition. When the energy efficiency appliances and energy conservation building are implemented, the cost of energy will be saved around 15,867,960 Baht. Furthermore, the greenhouse gas emission is also reduced about 72.01 kg CO2, equivalent/m2/year.

  13. Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

    Science.gov (United States)

    Westermaier, Yvonne; Ruiz-Carmona, Sergio; Theret, Isabelle; Perron-Sierra, Françoise; Poissonnet, Guillaume; Dacquet, Catherine; Boutin, Jean A; Ducrot, Pierre; Barril, Xavier

    2017-08-01

    The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a molecular dynamics (MD)-based approach can be used to predict the free energy of small molecules, and to provide priorities for the synthesis and the validation via in vitro tests. Here, we study the dynamics and energetics of the nuclear receptor REV-ERBα with its co-repressor NCoR and 35 novel agonists. Our in silico approach combines molecular docking, molecular dynamics (MD), solvent-accessible surface area (SASA) and molecular mechanics poisson boltzmann surface area (MMPBSA) calculations. While docking yielded initial hints on the binding modes, their stability was assessed by MD. The SASA calculations revealed that the presence of the ligand led to a higher exposure of hydrophobic REV-ERB residues for NCoR recruitment. MMPBSA was very successful in ranking ligands by potency in a retrospective and prospective manner. Particularly, the prospective MMPBSA ranking-based validations for four compounds, three predicted to be active and one weakly active, were confirmed experimentally.

  14. Energy Choices and Climate Change: A New Interactive Feature on Windows to the Universe

    Science.gov (United States)

    Gardiner, L. S.; Russell, R. M.; Ward, D.; Johnson, R. M.; Henderson, S.; Foster, S. Q.

    2009-12-01

    We have developed a new, self-paced online module to foster understanding of how choices made about energy production and energy use affect greenhouse gas emissions and climate change. The module, entitled “Energy Choices and Climate Change” is available on Windows to the Universe (www.windows.ucar.edu), an extensive educational Web site used by over 20 million people each year. “Energy Choices and Climate Change” provides a new way to look at issues related to energy and climate change, emphasizing the climate implications of the choices we make. “Energy Choices and Climate Change” allows users to explore two different scenarios through which they make decisions about energy production or use. In the “Ruler of the World” scenario, the user is given the authority to make decisions about the mix of energy sources that will be used worldwide with the aim of reducing emissions while meeting global energy demand and monitoring costs and societal implications. In “The Joules Family” scenario, the user makes decisions about how to change the way a hypothetical family of four uses energy at home and for transportation with the aim of reducing the family’s carbon emissions and fossil fuel use while keeping costs less than long-term savings. While this module is intended for a general public audience, an associated teacher’s guide provides support for secondary educators using the module with students. Windows to the Universe is a project of the University Corporation for Atmospheric Research Office of Education and Outreach. Funding for the Energy Choices and Climate Change online module was provided by the National Center for Atmospheric Research.

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

    Science.gov (United States)

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

    2016-01-01

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

  16. Mycobacterium tuberculosis Universal Stress Protein Rv2623 Regulates Bacillary Growth by ATP Binding: Requirement for Establishing Chronic Persistent Infection

    Energy Technology Data Exchange (ETDEWEB)

    Drumm, J.; Mi, K; Bilder, P; Sun, M; Lim, J; Bielefeldt-Ohmann, H; Basaraba, R; So, M; Zhu, G; et. al.

    2009-01-01

    Tuberculous latency and reactivation play a significant role in the pathogenesis of tuberculosis, yet the mechanisms that regulate these processes remain unclear. The Mycobacterium tuberculosisuniversal stress protein (USP) homolog, rv2623, is among the most highly induced genes when the tubercle bacillus is subjected to hypoxia and nitrosative stress, conditions thought to promote latency. Induction of rv2623 also occurs when M. tuberculosis encounters conditions associated with growth arrest, such as the intracellular milieu of macrophages and in the lungs of mice with chronic tuberculosis. Therefore, we tested the hypothesis that Rv2623 regulates tuberculosis latency. We observed that an Rv2623-deficient mutant fails to establish chronic tuberculous infection in guinea pigs and mice, exhibiting a hypervirulence phenotype associated with increased bacterial burden and mortality. Consistent with this in vivo growth-regulatory role, constitutive overexpression of rv2623 attenuates mycobacterial growth in vitro. Biochemical analysis of purified Rv2623 suggested that this mycobacterial USP binds ATP, and the 2.9-A-resolution crystal structure revealed that Rv2623 engages ATP in a novel nucleotide-binding pocket. Structure-guided mutagenesis yielded Rv2623 mutants with reduced ATP-binding capacity. Analysis of mycobacteria overexpressing these mutants revealed that the in vitro growth-inhibitory property of Rv2623 correlates with its ability to bind ATP. Together, the results indicate that i M. tuberculosis Rv2623 regulates mycobacterial growth in vitro and in vivo, and ii Rv2623 is required for the entry of the tubercle bacillus into the chronic phase of infection in the host; in addition, iii Rv2623 binds ATP; and iv the growth-regulatory attribute of this USP is dependent on its ATP-binding activity. We propose that Rv2623 may function as an ATP-dependent signaling intermediate in a pathway that promotes persistent infection.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-14

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

  18. Grand Valley State University Checks Out Energy Savings at New Mary Idema Pew Library

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2013-03-01

    Grand Valley State University (GVSU) partnered with the Department of Energy (DOE) to develop and implement solutions to build new, low-energy buildings that are at least 50% below Standard 90.1-2007 of the American Society of Heating, Refrigerating, and Air-Conditioning Engineers (ASHRAE), the American National Standards Institute (ANSI), and the Illuminating Engineering Society of North America (IESNA) as part of DOE’s Commercial Building Partnerships (CBP) Program.

  19. University energy management improvement on basis of standards and digital technologies

    Directory of Open Access Journals (Sweden)

    Novikova Olga

    2018-01-01

    Full Text Available Nowadays to implement the energy management system it is important to fulfill not only the legal requirements but also to follow the set of recommendations prepared by international and national management standards. The purpose of this article is to prepare the concept and methodology for the optimization and improvement of the energy management system (EMS for Universities with implementation of legal requirements and recommendations from international and national management standards with the help of digital technologies. During the research the systematic analysis, complex approach, logical sampling and analogy were used. It is shown that this process should be done with the help of the process-based approach, in accordance with ISO 9001, and energy management ISO 50001. The authors developed the structure of the basic standard of energy management: "Guidelines for the energy management system". It is proved that the involvement of the technical senior students in the project of EMS improvement allows to expand their competencies for new technics and technologies. Cloud service Bitrix24 was chosen for IT-support of the project. During the study, a list of characteristics was used as a basis for creating a query to the technology department of the university. DBMS Microsoft Access was chosen for its creation. In addition, the possible results of initiating a single database containing all the information needed for accounting and control of energy supply were listed. Moreover, the possibility of automated energy management system implementation and its results were considered. The required actions described in this research can be implemented in any University, that will extend energy management to any University worldwide.

  20. Measurement and analysis of leakage neutron energy spectra around the Kinki University Reactor, UTR-KINKI

    CERN Document Server

    Ogawa, Y; Sagawa, H; Tsujimoto, T

    2002-01-01

    The highly sensitive cylindrical multi-moderator type neutron spectrometer was constructed for measurement of low level environmental neutrons. This neutron spectrometer was applied for the determination of leakage neutron energy spectra around the Kinki University Reactor. The analysis of the leakage neutron energy spectra was performed by MCNP Monte Carlo code. From the obtained results, the agreement between the MCNP predictions and the experimentally determined values is fairly good, which indicates the MCNP model is correctly simulating the UTR-KINKI.

  1. Correlates of University Students’ Soft and Energy Drink Consumption According to Gender and Residency

    Science.gov (United States)

    Deliens, Tom; Clarys, Peter; De Bourdeaudhuij, Ilse; Deforche, Benedicte

    2015-01-01

    This study assessed personal and environmental correlates of Belgian university students’ soft and energy drink consumption and investigated whether these associations were moderated by gender or residency. Four hundred twenty-five university students completed a self-reported on-line questionnaire assessing socio-demographics, health status, soft and energy drink consumption, as well as personal and environmental factors related to soft and energy drink consumption. Multiple linear regression analyses were conducted. Students believing soft drink intake should be minimized (individual subjective norm), finding it less difficult to avoid soft drinks (perceived behavioral control), being convinced they could avoid soft drinks in different situations (self-efficacy), having family and friends who rarely consume soft drinks (modelling), and having stricter family rules about soft drink intake were less likely to consume soft drinks. Students showing stronger behavioral control, having stricter family rules about energy drink intake, and reporting lower energy drink availability were less likely to consume energy drinks. Gender and residency moderated several associations between psychosocial constructs and consumption. Future research should investigate whether interventions focusing on the above personal and environmental correlates can indeed improve university students’ beverage choices. PMID:26258790

  2. Prevalence, side effects and awareness about energy drinks among the female university students in Saudi Arabia.

    Science.gov (United States)

    Rahamathulla, Mohamudha Parveen

    2017-01-01

    To evaluate the consumption, prevalence, side effects and awareness of energy drinks among female university students in Saudi Arabia. A quantitative research design was implied with sample size of 358 female students, recruited from Prince Sattam bin Abdulaziz University. The data, gathered through self-administered questionnaire, was analyzed through SPSS version 20.0 with p value energy drink consumers. The reasons for increased consumption of energy drinks mainly include giving company to friends (59.4%), better performance in exams (41.2%), and better concentration in studies (39.4%). The most common side effect was headache (32.3%), and the least was identified as allergy (2%). Only 39.4% and 29.9% of students acquired awareness regarding the harmful effects of energy drink consumption during pregnancy and breast feeding respectively. A significant proportion of female students at Prince Sattam bin Abdulaziz have reported to consume energy drinks regularly with several adverse effects. The government of Saudi Arabia should take serious initiatives towards organizing effective awareness programs specifically in universities and colleges to control the consumption of energy drinks and educate on the adverse effects.

  3. Design and Implementation of Geothermal Energy Systems at West Chester University

    Energy Technology Data Exchange (ETDEWEB)

    Cuprak, Greg [West Chester Univ. of Pennsylvania, PA (United States)

    2016-11-02

    West Chester University has launched a comprehensive transformation of its campus heating and cooling systems from traditional fossil fuels (coal, oil and natural gas) to geothermal. This change will significantly decrease the institution’s carbon footprint and serve as a national model for green campus efforts. The institution has designed a phased series of projects to build a district geo-exchange system with shared well fields, central pumping station and distribution piping to provide the geo-exchange water to campus buildings as their internal building HVAC systems is changed to be able to use the geo-exchange water. This project addresses the US Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) goal to invest in clean energy technologies that strengthen the economy, protect the environment, and reduce dependence on foreign oil. In addition, this project advances EERE’s efforts to establish geothermal energy as an economically competitive contributor to the US energy supply.

  4. Design and Implementation of Geothermal Energy Systems at West Chester University

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, James [West Chester Univ., West Chester (PA)

    2016-08-05

    West Chester University has launched a comprehensive transformation of its campus heating and cooling systems from traditional fossil fuels to geothermal. This change will significantly decrease the institution's carbon footprint and serve as a national model for green campus efforts. The institution has designed a phased series of projects to build a district geo-exchange system with shared well fields, central pumping station and distribution piping to provide the geo-exchange water to campus buildings as their internal building HVAC systems are changed to be able to use the geo-exchange water. This project addresses the US Department of Energy Office of Energy Efficiency and Renewable Energy (EERE) goal to invest in clean energy technologies that strengthen the economy, protect the environment, and reduce dependence on foreign oil. In addition, this project advances EERE's efforts to establish geothermal energy as an economically competitive contributor to the US energy supply.

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

    Science.gov (United States)

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

    2015-01-01

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

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

    Directory of Open Access Journals (Sweden)

    M. S. Shahul Hameed

    2016-03-01

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

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

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2010-01-01

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

  8. Energy Efficient Industrialized Housing Research Program, Center for Housing Innovation, University of Oregon and the Florida Solar Energy Center

    Energy Technology Data Exchange (ETDEWEB)

    Brown, G.Z.

    1990-01-01

    This research program addresses the need to increase the energy efficiency of industrialized housing. Two research centers have responsibility for the program: the Center for Housing Innovation at the University of Oregon and the Florida Solar Energy Center, a research institute of the University of Central Florida. The two organizations provide complementary architectural, systems engineering, and industrial engineering capabilities. In 1989 we worked on these tasks: (1) the formation of a steering committee, (2) the development of a multiyear research plan, (3) analysis of the US industrialized housing industry, (4) assessment of foreign technology, (5) assessment of industrial applications, (6) analysis of computerized design and evaluation tools, and (7) assessment of energy performance of baseline and advanced industrialized housing concepts. The current research program, under the guidance of a steering committee composed of industry and government representatives, focuses on three interdependent concerns -- (1) energy, (2) industrial process, and (3) housing design. Building homes in a factory offers the opportunity to increase energy efficiency through the use of new materials and processes, and to increase the value of these homes by improving the quality of their construction. Housing design strives to ensure that these technically advanced homes are marketable and will meet the needs of the people who will live in them.

  9. DOD Future Energy Resources. Proceedings of Workshops Held at the National Defense University

    National Research Council Canada - National Science Library

    2003-01-01

    .... In response to concerns about U.S. and global depletion of cheap petroleum resources and the particular impact of this on future DOD energy resource needs, a series of workshops were held during 2002 and 2003 at National Defense University...

  10. Barriers to Energy Efficiency and the Uptake of Green Revolving Funds in Canadian Universities

    Science.gov (United States)

    Maiorano, John; Savan, Beth

    2015-01-01

    Purpose: The purpose of this paper is to investigate the barriers to the implementation of energy efficiency projects in Canadian universities, including access to capital, bounded rationality, hidden costs, imperfect information, risk and split incentives. Methods to address these barriers are investigated, including evaluating the efficacy of…

  11. Model of a multiverse providing the dark energy of our universe

    Science.gov (United States)

    Rebhan, E.

    2017-09-01

    It is shown that the dark energy presently observed in our universe can be regarded as the energy of a scalar field driving an inflation-like expansion of a multiverse with ours being a subuniverse among other parallel universes. A simple model of this multiverse is elaborated: Assuming closed space geometry, the origin of the multiverse can be explained by quantum tunneling from nothing; subuniverses are supposed to emerge from local fluctuations of separate inflation fields. The standard concept of tunneling from nothing is extended to the effect that in addition to an inflationary scalar field, matter is also generated, and that the tunneling leads to an (unstable) equilibrium state. The cosmological principle is assumed to pertain from the origin of the multiverse until the first subuniverses emerge. With increasing age of the multiverse, its spatial curvature decays exponentially so fast that, due to sharing the same space, the flatness problem of our universe resolves by itself. The dark energy density imprinted by the multiverse on our universe is time-dependent, but such that the ratio w = ϱ/(c2p) of its mass density and pressure (times c2) is time-independent and assumes a value - 1 + 𝜖 with arbitrary 𝜖 > 0. 𝜖 can be chosen so small, that the dark energy model of this paper can be fitted to the current observational data as well as the cosmological constant model.

  12. The role of dark energy in the evolution of the universe

    CSIR Research Space (South Africa)

    Greben, JM

    2012-10-01

    Full Text Available - expanding universe. In lowest order this expansion remains linear in the presence of matter and radiation, so that the proportions of dark energy and matter are not fixed strongly by the supernovae data and must be deduced from other astronomical data. One...

  13. Theoretical high energy physics research at the University of Chicago, Task A

    International Nuclear Information System (INIS)

    Rosner, J.L.; Martinec, E.J.; Sachs, R.G.

    1992-04-01

    This report discusses research conducted at the University of Chicago in theoretical high energy physics. Some of the areas included in this report are: cp violation and cabibbo-kobayashi-maskawa matrix; radiative corrections and electroweak observables; heavy quark symmetry; heavy meson spectroscopy; hadronic string theory; composite models of quarks and leptons; and pedagogical effects

  14. The National Energy Policy Institute (NEPI) at The University of Tulsa (F INAL REPORT)

    Energy Technology Data Exchange (ETDEWEB)

    Blais, Roger [Univ. of Tulsa, OK (United States)

    2013-10-31

    NEPI, a non-profit organization located at The University of Tulsa (TU), was established to develop and disseminate national energy policy recommendations. Research under this grant covered a wide variety of projects, including research into the future of nuclear power, oil market pricing, and the feasibility of biofuels.

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

    International Nuclear Information System (INIS)

    Narayan, Monishka Rita; Singh, Jai

    2012-01-01

    The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be ≤ 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Narayan, Monishka Rita [Centre for Renewable Energy and Low Emission Technology, Charles Darwin University, Darwin, NT 0909 (Australia); Singh, Jai [School of Engineering and IT, Charles Darwin University, Darwin, NT 0909 (Australia)

    2012-12-15

    The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be {<=} 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Bio-Energy during Finals: Stress Reduction for a University Community.

    Science.gov (United States)

    Running, Alice; Hildreth, Laura

    2016-01-01

    To re-examine the effectiveness of a bio-energy intervention on self-reported stress for a convenience sample of university students during dead week, a quasi-experimental, single-group pretest-posttest design was used. Thirty-three students participated, serving as their own controls. After participants had consented, a 15-min Healing Touch intervention followed enrollment. Self-reported stress was significantly reduced after the bio-energy (Healing Touch) intervention. Bio-energy therapy has shown to be beneficial in reducing stress for students during dead week, the week before final examinations. Further research is needed.

  18. The convergence of the binding energy expansion in the Brueckner-Bethe-Goldstone theory of nuclear matter

    International Nuclear Information System (INIS)

    Grange, P.; Lejeune, A.

    1979-01-01

    Two, three- and four-body contributions to the binding energy of nuclear matter are evaluated in the framework of the Bethe-Brueckner expansion. Special attention is devoted to the choice of the auxillary single particle field and to the potential diagrams at the level of three- and four-hole lines present when such a field is different from zero. Two nucleon-nucleon interactions are used: a model interaction V 1 and the Reid soft-core interaction. For V 1 our results are compared with those obtained from variational calculations; this comparison supports the reliability of the perturbative expansion. (Auth.)

  19. A study of core electron binding energies in technetium-99m complexes by internal conversion electron spectroscopy

    International Nuclear Information System (INIS)

    Burke, J.F.; Archer, C.M.; Wei Chiu, K.; Latham, I.A.; Egdell, R.G.

    1991-01-01

    Core electron binding energies in a series of 99m Tc complexes have been studied by internal conversion electron spectroscopy (ICES) in a conventional x-ray photoelectron spectrometer. In both 3d and 3p regions, a chemical shift of about 1 eV is observed per unit increase in oxidation state. The role of ICES in characterizing radiopharmaceutical agents is illustrated with studies of some novel 99m Tc-phosphine complexes that have been developed for myocardial perfusion imaging. (author)

  20. Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

    Science.gov (United States)

    Riniker, Sereina; Christ, Clara D; Hansen, Halvor S; Hünenberger, Philippe H; Oostenbrink, Chris; Steiner, Denise; van Gunsteren, Wilfred F

    2011-11-24

    The calculation of the relative free energies of ligand-protein binding, of solvation for different compounds, and of different conformational states of a polypeptide is of considerable interest in the design or selection of potential enzyme inhibitors. Since such processes in aqueous solution generally comprise energetic and entropic contributions from many molecular configurations, adequate sampling of the relevant parts of configurational space is required and can be achieved through molecular dynamics simulations. Various techniques to obtain converged ensemble averages and their implementation in the GROMOS software for biomolecular simulation are discussed, and examples of their application to biomolecules in aqueous solution are given. © 2011 American Chemical Society

  1. Pilgrim dark energy with apparent and event horizons in non-flat universe

    International Nuclear Information System (INIS)

    Sharif, M.; Jawad, Abdul

    2013-01-01

    Pilgrim dark energy is an interesting proposal which is based on the conjecture that phantom-like dark energy with strong enough repulsive force can prevent the formation of a black hole. We investigate this conjecture by assuming the apparent and event horizons in non-flat universe and we develop different cosmological parameters. We construct the corresponding equation of state parameter, which indicates that its present values lie in the phantom era of the universe for different ranges of μ (pilgrim dark energy parameter) as well as ξ 2 (interacting parameter). It is interesting to mention here that the pilgrim dark energy with event horizon yields a phantom region for all cases of ξ 2 with μ Λ - ω' Λ plane and explore the thawing as well as freezing region and ΛCDM limit for these models. The statefinders plane is also constructed, which shows the correspondence with different models such as quintessence and phantom dark energy, ΛCDM and Chaplygin gas. Finally, we investigate the validity of the generalized second law of thermodynamics with event horizon in a flat as well as non-flat universe. (orig.)

  2. Energy Programs at the Johns Hopkins University Applied Physics Laboratory, Quarterly Report, October-December 1980

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-12-01

    The Johns Hopkins University Applied Physics Laboratory is engaged in developing energy resources, utilization concepts, and monitoring and storage methods. This Quarterly Report summarizes the work on the various tasks as of 31 December 1980. The Energy Quarterly Report is divided into five sections. The first, Geothermal Energy Development Planning and Technical Assistance, supported by the Department of Energy/Division of Geothermal Energy (DOE/DGE), contains reports on the progress of geothermal-related tasks on which effort was concentrated during the quarter. The second section, Operational Research, Hydroelectric Power Development, supported by the Department of Energy/Resource Applications (DOE/RA), contains a report on institutional problems for small-scale hydroelectric power development in the southeastern states and a list of documents published by APL in the hydroelectric program and in the geothermal program, above. The third section, Seismotectonic Investigations, contains an article on work on the geologic structure of the Danbury Quadrangle that is supported by the Reactor Safety Research Division of the Nuclear Regulatory Commission (NRC) and an in-house supported study on a new method for assessing earthquakes in intraplate regions. The fourth section, Energy Conversion and Storage Techniques, contains four articles. The first is an evaluation of the Einstein refrigerator, supported by independent IR and D funds. The second concerns fly-wheel technology development at APL supported by the Department of Energy, Division of Energy Storage (DOE/STOR). The third is a report on APL energy conservation efforts at its own buildings, and the fourth is an article on liquefied natural gas (LNG) safety evaluation, supported by the National Academy of Sciences. The fifth section explores the value of establishing an Energy Research Institute at The Johns Hopkins University.

  3. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

    Science.gov (United States)

    Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

    2014-11-20

    Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

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

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2011-01-01

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

  5. A Possible Interpretation of Dark Energy and Matter of the Expanding Universe

    International Nuclear Information System (INIS)

    Lehnert, B.

    2009-01-01

    At present the expanding universe is observed to be dominated by the not fully understood concepts of dark energy and matter, in a conceived almost flat Euclidian geometry. As one of the possible efforts to understand its global behaviour, the present paper attempts to explain these concepts in terms of the pressure force and gravity of a spherical photon gas cloud of zero point energy, in flat geometry. A difficult point concerns the frequency distribution of the zero point energy oscillations which leads to the unacceptable result of an infinite total energy. A modification of this distribution is therefore proposed which results in finite energy density. A corresponding equilibrium is investigated, as well as small dynamic deviations from it, to form a basis for a model of the expanding universe. Provided that the crucial points of the present approach hold true, the model satisfies the requirements of cosmic linear dimensions, results in an estimated acceleration of the expansion being of the order of the observed one, presents a possible solution of the coincidence problem of dark energy and matter, and provides one of the possible explanations of the observed excess of high-energy electrons and positrons in recent balloon and satellite experiments.

  6. Axion-like particles: possible hints and constraints from the high-energy Universe

    International Nuclear Information System (INIS)

    Brun, Pierre

    2013-01-01

    The high-energy Universe is potentially a great laboratory for searching new light bosons such as axion-like particles (ALPs). Cosmic sources are indeed the scene of violent phenomena that involve strong magnetic field and/or very long baselines, where the effects of the mixing of photons with ALPs could lead to observable effects. Two examples are archetypal of this fact, that are the Universe opacity to gamma-rays and the imprints of astrophysical magnetic turbulence in the energy spectra of high-energy sources. In the first case, hints for the existence of ALPs can be proposed whereas the second one is used to put constraints on the ALP mass and coupling to photons

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

    Science.gov (United States)

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

    2017-07-01

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

  8. A Correlation between the Activity of Candida antarctica Lipase B and Differences in Binding Free Energies of Organic Solvent and Substrate

    DEFF Research Database (Denmark)

    Banik, Sindrila Dutta; Nordblad, Mathias; Woodley, John

    2016-01-01

    in an inhibitory effect which is also confirmed by the binding free energies for the solvent and substrate molecules estimated from the simulations. Consequently, the catalytic activity of CALB decreases in polar solvents. This effect is significant, and CALB is over 10 orders of magnitude more active in nonpolar...... of the enzyme may be ascribed to binding of solvent molecules to the enzyme active site region and the solvation energy of substrate molecules in the different solvents. Polar solvent molecules interact strongly with CALB and compete with the substrate to bind to the active site region, resulting...

  9. Energy-Water Microgrid Case Study at the University of Arizona's BioSphere 2

    Science.gov (United States)

    Daw, J.; Macknick, J.; Kandt, A.; Giraldez, J.

    2016-12-01

    Microgrids can provide reliable and cost-effective energy services in a variety of conditions and locations. To date, there has been minimal effort invested in developing energy-water microgrids that demonstrate the feasibility and leverage the synergies associated with designing and operating renewable energy and water systems in a coordinated framework. Water and wastewater treatment equipment can be operated in ways to provide ancillary services to the electrical grid and renewable energy can be utilized to power water-related infrastructure, but the potential for co-managed systems has not yet been quantified or fully characterized. Co-management and optimization of energy and water resources could lead to improved reliability and economic operating conditions. Energy-water microgrids could be a promising solution to improve energy and water resource management for islands, rural communities, distributed generation, Defense operations, and many parts of the world lacking critical infrastructure.The National Renewable Energy Laboratory (NREL) and the University of Arizona have been jointly researching energy-water microgrid opportunities through an effort at the university's BioSphere 2 (B2) Earth systems science research facility. B2 is an ideal case study for an energy-water microgrid test site, given its size, its unique mission and operations, the existence and criticality of water and energy infrastructure, and its ability to operate connected-to or disconnected-from the local electrical grid. Moreover, the B2 is a premier facility for undertaking agricultural research, providing an excellent opportunity to evaluate connections and tradeoffs in the food-energy-water nexus. The research effort at B2 identified the technical potential and associated benefits of an energy-water microgrid through the evaluation of energy ancillary services and peak load reductions and quantified the potential for B2 water-related loads to be utilized and modified to provide

  10. Energy Programs at the Johns Hopkins University Applied Physics Laboratory, Quarterly Report, January-March 1980

    Energy Technology Data Exchange (ETDEWEB)

    Entingh, Daniel J.

    1980-03-01

    The Johns Hopkins University Applied Physics Laboratory, under contracts with several agencies of the federal government and an agency of the State of Maryland, is engaged in developing energy resources, utilization concepts, and monitoring and storage methods. This Quarterly Report summarizes the work on the various tasks as of 31 March 1980. The Energy Quarterly Report is divided into four sections. The first, Geothermal Energy Development Planning and Technical Assistance, supported by the Department of Energy/Division of Geothermal Energy (DOE/DGE), contains reports on the progress of geothermal-related tasks on which effort was concentrated during the quarter. The second section, Operational Research, Hydroelectric Power Development, supported by the Department of Energy/Resource Applications (DOE/DGE), contains reports on small-scale hydroelectric investigations in the southeastern states. The third section, Seismotectonic Investigation, supported by the Reactor Safety Research Division of the Nuclear Regulatory Commission, reports on a neotectonic investigation in Connecticut. The fourth section, Energy Conversion and Storage Techniques, contains two articles, the first on OTEC core unit testing supported by the Department of Energy/Division of Central Solar Technology (DOE/CST), and the second on an analysis of the Community Annual Storage Energy System at the U.S. Naval Air Station, Norfolk, Va. This work is supported by the Department of Energy and the Department of Defense, Naval Facilities Engineering Command/Atlantic Division.

  11. Energy Programs at the Johns Hopkins University Applied Physics Laboratory, Quarterly Report, April-June 1980

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-06-01

    The Johns Hopkins University Applied Physics Laboratory, under contracts with several agencies of the federal government and an agency of the State of Maryland, is engaged in developing energy resources, utilization concepts, and monitoring and storage methods. This Quarterly Report summarizes the work on the various tasks as of 30 June 1980. The Energy Quarterly Report is divided into three sections. The first, Geothermal Energy Development Planning and Technical Assistance, supported by the Department of Energy/Division of Geothermal Energy (DOE/DGE), contains reports on the progress of geothermal-related tasks on which effort was concentrated during the quarter. The second section, Operational Research, Hydroelectric Power Development, supported by the Department of Energy/Resource Applications (DOE/RA), contains reports on small-scale hydroelectric investigations in the southeastern states. The third section, Energy Conversion and Storage Techniques, contains three articles. The first is on data analysis of OTEC core unit condenser tests, and is supported by the Department of Energy/Division of Central Solar Technology (DOE/CST). The second is on the current status of the Community Annual Storage Energy System at the U.S. Naval Air Station, Norfolk, Va., and is supported by the Department of Energy and the Department of Defense, Naval Facilities Engineering Command/Atlantic Division. The third is on utilization of landfill methane and is supported by Argonne National Laboratory.

  12. Entropy in the Present and Early Universe: New Small Parameters and Dark Energy Problem

    Directory of Open Access Journals (Sweden)

    Alexander Shalyt-Margolin

    2010-04-01

    Full Text Available It is demonstrated that entropy and its density play a significant role in solving the problem of the vacuum energy density (cosmological constant of the Universe and hence the dark energy problem. Taking this in mind, two most popular models for dark energy—Holographic Dark Energy Model and Agegraphic Dark Energy Model—are analysed. It is shown that the fundamental quantities in the first of these models may be expressed in terms of a new small dimensionless parameter that is naturally occurring in High Energy Gravitational Thermodynamics and Gravitational Holography (UV-limit. On this basis, the possibility of a new approach to the problem of Quantum Gravity is discussed. Besides, the results obtained on the uncertainty relation of the pair “cosmological constant–volume of space-time”, where the cosmological constant is a dynamic quantity, are reconsidered and generalized up to the Generalized Uncertainty Relation.

  13. Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation.

    Directory of Open Access Journals (Sweden)

    Luigi Capoferri

    Full Text Available Prediction of human Cytochrome P450 (CYP binding affinities of small ligands, i.e., substrates and inhibitors, represents an important task for predicting drug-drug interactions. A quantitative assessment of the ligand binding affinity towards different CYPs can provide an estimate of inhibitory activity or an indication of isoforms prone to interact with the substrate of inhibitors. However, the accuracy of global quantitative models for CYP substrate binding or inhibition based on traditional molecular descriptors can be limited, because of the lack of information on the structure and flexibility of the catalytic site of CYPs. Here we describe the application of a method that combines protein-ligand docking, Molecular Dynamics (MD simulations and Linear Interaction Energy (LIE theory, to allow for quantitative CYP affinity prediction. Using this combined approach, a LIE model for human CYP 1A2 was developed and evaluated, based on a structurally diverse dataset for which the estimated experimental uncertainty was 3.3 kJ mol-1. For the computed CYP 1A2 binding affinities, the model showed a root mean square error (RMSE of 4.1 kJ mol-1 and a standard error in prediction (SDEP in cross-validation of 4.3 kJ mol-1. A novel approach that includes information on both structural ligand description and protein-ligand interaction was developed for estimating the reliability of predictions, and was able to identify compounds from an external test set with a SDEP for the predicted affinities of 4.6 kJ mol-1 (corresponding to 0.8 pKi units.

  14. Why No Dark Energy, No Big Bang, But A Likely Fractal Universe?

    Science.gov (United States)

    Mitra, Abhas

    Recently, it has been shown that the "Big Bang Model" (BBM) actually corresponds to zero pressure and zero temperature (Mitra, Astr. Sp. Sc., 333, 351, 2011). Thus BBM cannot explain the observed universe having radiation and pressure. Consequently, the very idea of a "Dark Energy" resulting from the attempt of explaining the observed universe by BBM gets invalidated. Also, the fact that the BBM badly violates the principle of energy conservation independently suggests that it is physically unacceptable (Mitra, Gen. Rel. Grav. 42, 443 2010). To confirm this, we consider the transformation of vacuum de-Sitter metric from comoving coordinates to original Schwarzschild coordinates. Since the proper space-time volume must remain invariant for all such coordinate transformations, it is found cosmological constant Λ = 0; implying no dark energy. It is pointed out that, recent observations have (actually) shown that observed universe has a fractal structure upto largest observed scale with D˜2.2. Thus the universe is likely to be infinite hierarchial fractal rather than any smooth distribution of matter presumed by BBM. It is pointed out that the observed microwave background radiation may be explained as superposition of gravitationally red-shifted quiescent thermal radiation from the photosphere of the so-called black hole candidates.

  15. Cosmic acceleration in a dust only universe via energy-momentum powered gravity

    Science.gov (United States)

    Akarsu, Özgür; Katırcı, Nihan; Kumar, Suresh

    2018-01-01

    We propose a modified theory of gravitation constructed by the addition of the term f (Tμ νTμ ν) to the Einstein-Hilbert action, and elaborate a particular case f (Tμ νTμ ν)=α (Tμ νTμ ν)η, where α and η are real constants, dubbed energy-momentum powered gravity (EMPG). We search for viable cosmologies arising from EMPG, especially in the context of the late-time accelerated expansion of the Universe. We investigate the ranges of the EMPG parameters (α ,η ) on theoretical as well as observational grounds leading to the late-time acceleration of the Universe with pressureless matter only, while keeping the successes of standard general relativity at early times. We find that η =0 corresponds to the Λ CDM model, whereas η ≠0 leads to a w CDM -type model. However, the underlying physics of the EMPG model is entirely different in the sense that the energy in the EMPG Universe is sourced by pressureless matter only. Moreover, the energy of the pressureless matter is not conserved, namely, in general it does not dilute as ρ ∝a-3 with the expansion of the Universe. Finally, we constrain the parameters of an EMPG-based cosmology with a recent compilation of 28 Hubble parameter measurements, and find that this model describes an evolution of the Universe similar to that in the Λ CDM model. We briefly discuss that EMPG can be unified with Starobinsky gravity to describe the complete history of the Universe including the inflationary era.

  16. Accelerated Expansion of the Universe: Dark Energy or modifications to the theory of gravity to Einstein?

    International Nuclear Information System (INIS)

    Quiros, I.

    2008-01-01

    Full text: An overview of the state of the art in modern astrophysics and cosmology is given, emphasizing the 'Dark Energy Problem', one of the fundamental problems of theoretical physics at present. In particular is analyzed the possibility that the universe could be a three-dimensional membrane embedded in a higher dimensional space. These models known as 'brane worlds' can explain the present accelerated expansion of the Universe as dissipation due to gravity at cosmological scales extra or limit space infrared (IR). However there are many other problems to solve, including the problem of 'ghost' modes that are inevitable in any IR modification of gravity. (author)

  17. Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces

    International Nuclear Information System (INIS)

    Wei, X J; Liu, Y P; Han, S P

    2015-01-01

    A Fe(100) surface containing Ti, C, and N was constructed and optimized to study the placeholder binding energy of the Ti, C, and N surface atoms; this was achieved by searching the transition state with the LST (linear synchronous transit) method of the CASTEP (Cambridge Serial Total Energy Package) module. Also, the authors analyzed electron structures to determine how Ti, C, and N atoms strengthen the Fe(100) surface. The results show that when Ti, C, or N atoms take placeholder alone, or simultaneously at the Fe(100) surface, the structure stability is at its best. When including Ti, C, and N as solid solutions on the Fe(100) surface, orbital electrons of Fe3d, Ti3d, C2p, and N2p hybridize near the Fermi level; the number of electronic bonding peaks increase and bonding capacity enhances. Also, a large amount of covalent bonds formed. Covalent bonds and metallic bond coexisted. (paper)

  18. Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer

    International Nuclear Information System (INIS)

    Heger, Matthias; Suhm, Martin A.; Mata, Ricardo A.

    2014-01-01

    The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about −121 cm −1 upon dimerization, somewhat more than in the anharmonic experiment (−111 cm −1 )

  19. Positive XPS binding energy shift of supported Cu{sub N}-clusters governed by initial state effects

    Energy Technology Data Exchange (ETDEWEB)

    Peters, S.; Peredkov, S. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); Al-Hada, M. [Department of Physics, College of Education and Linguistics, University of Amran (Yemen); Neeb, M., E-mail: matthias.neeb@helmholtz-berlin.de [Helmholtz-Zentrum Berlin, Wilhelm-Conrad-Röntgen-Campus Adlershof, Elektronenspeicherring BESSY II, Albert-Einstein-Straße 15, 12489 Berlin (Germany); Eberhardt, W. [Technische Universität Berlin, IOAP, Strasse des 17. Juni 135, 10623 Berlin (Germany); DESY, Center for Free Electron Laser Science (CFEL), Notkestr. 85, 22607 Hamburg (Germany)

    2014-01-01

    Highlights: • Size dependent initial and final state effects of mass-selected deposited clusters. • Initial state effect dominates positive XPS shift in supported Cu-clusters. • Size dependent Coulomb correlation shift in the Auger final state of Cu cluster. • Size-dependent Auger parameter analysis. • Positive XPS shift differs from negative surface core level shift in crystalline copper. - Abstract: An initial state effect is established as origin for the positive 2p core electron binding energy shift found for Cu{sub N}-clusters supported by a thin silica layer of a p-doped Si(1 0 0) wafer. Using the concept of the Auger parameter and taking into account the usually neglected Coulomb correlation shift in the Auger final state (M{sub 4,5}M{sub 4,5}) it is shown that the initial state shift is comparable to the measured XPS shift while the final state relaxation shift contributes only marginally to the binding energy shift. The cluster results differ from the negative surface core-level shift of crystalline copper which has been explained in terms of a final state relaxation effect.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-10-15

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

  1. USP university students social representations and views on nuclear power as energy option

    International Nuclear Information System (INIS)

    Farias, Luciana A.; Favaro, Deborah I.T.

    2011-01-01

    The Nuclear Energy Research Institute (IPEN) is located on the campus of the University of Sao Paulo and has long been publishing nuclear science projects in order to improve public opinion and disseminate nuclear energy issues. However, few studies have investigated the perception of university students concerning nuclear energy. This study questioned whether the location of a nuclear research facility, as well as promotion of scientific projects, can positively influence student opinion when the nuclear research reactor is on campus and used purely for research purposes. This study further investigated the students' understanding of the terms 'nuclear energy' as well as their perception of the social issues involved. Free evocations of words were produced and collected starting from the stimulative inductor 'Nuclear Energy'. In this test, the interviewees are asked to associate five words and answer a questionnaire. A total of 124 students were interviewed for this study: 62 from the Chemistry, Pharmacy, Environmental Chemistry, Chemical Engineering and Nutrition Departments, 29 from the Oceanography Department and 33 from the Economics, Business Administration and Accounting Department. A total of 78% of the interviewed students answered that they had basic or average knowledge of nuclear energy, 46% claimed to have no knowledge of IPEN and the remainder students have answered that IPEN's activities were aimed at research in energy and production of radiopharmaceuticals, which shows little knowledge of the activities of the Institute. However, these students indicated Nuclear Energy as a strong for the diversification of energy sources. It should be noted that this study was undertaken before the nuclear accident caused by the 2011 Japan tsunami and earthquake. (author)

  2. Binding Energy of Quantum Bound States in X-shaped Nanowire Intersection

    Science.gov (United States)

    2014-01-01

    α0)〉 = 3~2 mb2 ( 2α0 + 2 11 ) = 6~2 mb2 ( α0 + 1 11 ) = 1.058 ~2 ma2 ∆2 (111) The threshold energy is found to be Et = π2~2 2mw2 (112) Since the...energy (Eb) of the electron taking the threshold energy as zero level is given by Eb = −Emin = −1.058 ~2 ma2 ∆2 = −4.232 ~ 2 mw2 cos2(θ1 − θ2

  3. Numerical comparison of atomic binding energies calculated by Thomas-Fermi like formulas

    International Nuclear Information System (INIS)

    Donnamaria, M.C.; Castro, E.A.; Fernandez, F.M.

    1985-01-01

    We apply in an exhaustive way formulas of Thomas-Fermi nature to determine atomic ground state energies. Results are compared with Hartree-Fock SCF data and the different methods are analysed in a comparative fashion. (authors)

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

    KAUST Repository

    Beke-Somfai, Tamás; Lincoln, Per; Nordén, Bengt

    2010-01-01

    Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations

  5. Managing Quality Assurance in Higher Education: The Case of the University of Energy and Natural Resources, Ghana

    Science.gov (United States)

    Anane, George Kwadwo; Addaney, Michael

    2016-01-01

    The paper discusses quality assurance in the University of Energy and Natural Resources in Ghana. The University is a public funded institution established by an act of parliament; Act 830, 2011. As a newly established public funded University, quality assurance plays a central role in satisfying the requirements of stakeholders on the supply and…

  6. 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

  7. 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)

  8. Universal trend for heavy-ion total reaction cross sections at energies above the Coulomb barrier

    International Nuclear Information System (INIS)

    Tavares, O.A.P.; Medeiros, E.L.; Morcelle, V.

    2010-06-01

    Heavy-ion total reaction cross section measurements for more than one thousand one hundred reaction cases covering 61 target nuclei in the range 6 Li- 238 U, and 158 projectile nuclei from 2 H up to 84 Kr (mostly exotic ones) have been analysed in a systematic way by using an empirical, three-parameter formula which is applicable to cases for projectile kinetic energies above the Coulomb barrier. The analysis has shown that the average total nuclear binding energy per nucleon of the interacting nuclei and their radii are the chief quantities which describe the cross section patterns. A great number of cross section data (87%) has been quite satisfactorily reproduced by the proposed formula, therefore total reaction cross section predictions for new, not yet experimentally investigated reaction cases can be obtained within 25 percent (or much less) of uncertainty (author)

  9. Universal trend for heavy-ion total reaction cross sections at energies above the Coulomb barrier

    Energy Technology Data Exchange (ETDEWEB)

    Tavares, O.A.P.; Medeiros, E.L., E-mail: emil@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Morcelle, V. [Universidade de Sao Paulo (IF/USP), SP (Brazil). Inst. de Fisica

    2010-06-15

    Heavy-ion total reaction cross section measurements for more than one thousand one hundred reaction cases covering 61 target nuclei in the range {sup 6}Li-{sup 238}U, and 158 projectile nuclei from {sup 2}H up to {sup 84}Kr (mostly exotic ones) have been analysed in a systematic way by using an empirical, three-parameter formula which is applicable to cases for projectile kinetic energies above the Coulomb barrier. The analysis has shown that the average total nuclear binding energy per nucleon of the interacting nuclei and their radii are the chief quantities which describe the cross section patterns. A great number of cross section data (87%) has been quite satisfactorily reproduced by the proposed formula, therefore total reaction cross section predictions for new, not yet experimentally investigated reaction cases can be obtained within 25 percent (or much less) of uncertainty (author)

  10. 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).

  11. Ethernet TCP/IP based building energy management system in a university campus in Saudi Arabia

    Energy Technology Data Exchange (ETDEWEB)

    Jomoah, Ibrahim M. [Department of Industrial Engineering, King Abdulaziz University Jeddah-21589 (Saudi Arabia); Kumar, R. Sreerama; Abdel-Shafi, Nabil Yassien [Saudi Electricity Company Chair for DSM and EE, Vice Presidency for Projects, King Abdulaziz University Jeddah 21589 (Saudi Arabia); Al-Abdulaziz, Abdulaziz Uthman M.; Obaid, Ramzy R. [Department of Electrical and Computer Engineering, King Abdulaziz University Jeddah-21589 (Saudi Arabia)

    2013-07-01

    This paper investigates the effectiveness of the Building Energy Management System (BMS) installed in the typical buildings in the main campus of King Abdulaziz University, Jeddah, in Saudi Arabia. As the domestic electricity and hence the oil consumption in Saudi Arabia is increasing at a very alarming rate compared to the other countries in the world, it is of paramount importance to resort to urgent measures in various industrial, commercial and residential sectors in the country to implement energy conservation measures. The major electrical load in the buildings in the University corresponds to air-handling units and lighting. If the Hajj period, during which millions of pilgrims visit Holy Makah, coincides with the summer, the electricity demand in the country further increases. Considering these issues, the university has taken initiatives to minimize energy consumption in the campuses through the various energy conservation measures. Towards this end, BMS is installed in a few of the typical classrooms and office buildings utilizing the existing campus Ethernet TCP/IP. The data analysis is performed over the period from April to September as it is the peak load period due to summer season. The effectiveness of the BMS in the minimization of the energy consumption in these buildings is established by comparing the results of data analysis with BMS against those before the installation of BMS over the peak period. The investigations reveal that appreciable saving in energy consumption can be achieved with the installation of BMS, the magnitude being dependent upon factors such as building characteristics, type of building, its utilization and period of use.

  12. Energy drinks consumption practices among medical students of a Private sector University of Karachi, Pakistan.

    Science.gov (United States)

    Usman, Asma; Bhombal, Swaleha Tariq; Jawaid, Ambreen; Zaki, Samar

    2015-09-01

    Consumption of energy drinks has become popular among students and athletes over the past few years. To explore the phenomenon, a cross-sectional survey was conducted through a self-administered pilot-tested questionnaire. Frequency of energy drinks consumption was found to be 121(52%) in a sample of 233 medical students. Red bull was the most common brand consumed 101(43%). The major reasons reported for its usage were to gain/replenish energy by 36(15.4%), and studying for examination by 34(14.6%). Television was reported as the major source of information 153(66%) followed by friends 113(48%). There was a high frequency of energy drinks' consumption among medical students of a private university. There is a strong need to create awareness regarding these drinks, especially among adolescents and teenagers.

  13. Very-high-energy gamma rays from a distant quasar: how transparent is the universe?

    Science.gov (United States)

    Albert, J; Aliu, E; Anderhub, H; Antonelli, L A; Antoranz, P; Backes, M; Baixeras, C; Barrio, J A; Bartko, H; Bastieri, D; Becker, J K; Bednarek, W; Berger, K; Bernardini, E; Bigongiari, C; Biland, A; Bock, R K; Bonnoli, G; Bordas, P; Bosch-Ramon, V; Bretz, T; Britvitch, I; Camara, M; Carmona, E; Chilingarian, A; Commichau, S; Contreras, J L; Cortina, J; Costado, M T; Covino, S; Curtef, V; Dazzi, F; De Angelis, A; De Cea Del Pozo, E; de Los Reyes, R; De Lotto, B; De Maria, M; De Sabata, F; Mendez, C Delgado; Dominguez, A; Dorner, D; Doro, M; Errando, M; Fagiolini, M; Ferenc, D; Fernández, E; Firpo, R; Fonseca, M V; Font, L; Galante, N; López, R J García; Garczarczyk, M; Gaug, M; Goebel, F; Hayashida, M; Herrero, A; Höhne, D; Hose, J; Hsu, C C; Huber, S; Jogler, T; Kneiske, T M; Kranich, D; La Barbera, A; Laille, A; Leonardo, E; Lindfors, E; Lombardi, S; Longo, F; López, M; Lorenz, E; Majumdar, P; Maneva, G; Mankuzhiyil, N; Mannheim, K; Maraschi, L; Mariotti, M; Martínez, M; Mazin, D; Meucci, M; Meyer, M; Miranda, J M; Mirzoyan, R; Mizobuchi, S; Moles, M; Moralejo, A; Nieto, D; Nilsson, K; Ninkovic, J; Otte, N; Oya, I; Panniello, M; Paoletti, R; Paredes, J M; Pasanen, M; Pascoli, D; Pauss, F; Pegna, R G; Perez-Torres, M A; Persic, M; Peruzzo, L; Piccioli, A; Prada, F; Prandini, E; Puchades, N; Raymers, A; Rhode, W; Ribó, M; Rico, J; Rissi, M; Robert, A; Rügamer, S; Saggion, A; Saito, T Y; Salvati, M; Sanchez-Conde, M; Sartori, P; Satalecka, K; Scalzotto, V; Scapin, V; Schmitt, R; Schweizer, T; Shayduk, M; Shinozaki, K; Shore, S N; Sidro, N; Sierpowska-Bartosik, A; Sillanpää, A; Sobczynska, D; Spanier, F; Stamerra, A; Stark, L S; Takalo, L; Tavecchio, F; Temnikov, P; Tescaro, D; Teshima, M; Tluczykont, M; Torres, D F; Turini, N; Vankov, H; Venturini, A; Vitale, V; Wagner, R M; Wittek, W; Zabalza, V; Zandanel, F; Zanin, R; Zapatero, J

    2008-06-27

    The atmospheric Cherenkov gamma-ray telescope MAGIC, designed for a low-energy threshold, has detected very-high-energy gamma rays from a giant flare of the distant Quasi-Stellar Radio Source (in short: radio quasar) 3C 279, at a distance of more than 5 billion light-years (a redshift of 0.536). No quasar has been observed previously in very-high-energy gamma radiation, and this is also the most distant object detected emitting gamma rays above 50 gigaelectron volts. Because high-energy gamma rays may be stopped by interacting with the diffuse background light in the universe, the observations by MAGIC imply a low amount for such light, consistent with that known from galaxy counts.

  14. Science Hall of Atomic Energy in Research Reactor Institute, Kyoto University

    International Nuclear Information System (INIS)

    Hayashi, Takeo

    1979-01-01

    The Science Hall of Atomic Energy was built as a subsidiary facility of the Research Reactor Institute, Kyoto University. The purpose of this facility is to accept outside demands concerning the application of the research reactor. The building is a two story building, and has the floor area of 901.47 m 2 . There are an exhibition room, a library, and a big lecture room. In the exhibition room, models of the Kyoto University Research Reactor and the Kyoto University Critical Assembly are placed. Various pictures concerning the application of the reactor are on the wall. In the library, people from outside of the Institute can use various books on science. Books for boys and girls are also stocked and used for public use. At the lecture room, various kinds of meeting can be held. (Kato, T.)

  15. Energy Programs at the Johns Hopkins University Applied Physics Laboratory, Quarterly Report, July-September 1980

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-09-01

    The Johns Hopkins University Applied Physics Laboratory, under contracts with several agencies of the federal government, is engaged in developing energy resources, utilization concepts, and monitoring and storage methods. This Quarterly Report summarizes the work on the various tasks as of 31 September 1980. The Energy Quarterly Report is divided into four sections. The first, Geothermal Energy Development Planning and Technical Assistance, supported by the Department of Energy/Division of Geothermal Energy (DOE/DGE), contains reports on the progress of geothermal-related tasks on which effort was concentrated during the quarter. The second section, Operational Research, Hydroelectric Power Development, supported by the Department of Energy/Resource Applications (DOE/RA), contains reports on small-scale hydroelectric investigations in the southeastern states. The third section, Seismotectonic Investigations, supported by the Reactor Safety Research Division of the Nuclear Regulatory Commission (NRC), reports on neotectonic investigations of the Manhattan Prong. The fourth section, Energy Conversion and Storage Techniques, contains three articles. The first is an evaluation of the Einstein refrigerator, supported by independent IR&D funds. The second concerns OTEC pilot plant performance calculations, supported by the Department of Energy/Division of Central Solar Technology (DOE/CST). The third, describing a study of landfill methane recovery, is supported by the National Park Service.

  16. Cost-Benefit Analysis and Emission Reduction of Energy Efficient Lighting at the Universiti Tenaga Nasional

    Science.gov (United States)

    Ganandran, G. S. B.; Mahlia, T. M. I.; Ong, Hwai Chyuan; Rismanchi, B.; Chong, W. T.

    2014-01-01

    This paper reports the result of an investigation on the potential energy saving of the lighting systems at selected buildings of the Universiti Tenaga Nasional. The scope of this project includes evaluation of the lighting system in the Library, Admin Building, College of Engineering, College of Information Technology, Apartments, and COE Food court of the university. The main objectives of this project are to design the proper retrofit scenario and to calculate the potential electricity saving, the payback period, and the potential environmental benefits. In this survey the policy for retrofitting the old lighting system with the new energy saving LEDs starts with 10% for the first year and continues constantly for 10 years until all the lighting systems have been replaced. The result of the life cycle analysis reveals that after four years, the selected buildings will bring profit for the investment. PMID:25133258

  17. Cost-Benefit Analysis and Emission Reduction of Energy Efficient Lighting at the Universiti Tenaga Nasional

    Directory of Open Access Journals (Sweden)

    G. S. B. Ganandran

    2014-01-01

    Full Text Available This paper reports the result of an investigation on the potential energy saving of the lighting systems at selected buildings of the Universiti Tenaga Nasional. The scope of this project includes evaluation of the lighting system in the Library, Admin Building, College of Engineering, College of Information Technology, Apartments, and COE Food court of the university. The main objectives of this project are to design the proper retrofit scenario and to calculate the potential electricity saving, the payback period, and the potential environmental benefits. In this survey the policy for retrofitting the old lighting system with the new energy saving LEDs starts with 10% for the first year and continues constantly for 10 years until all the lighting systems have been replaced. The result of the life cycle analysis reveals that after four years, the selected buildings will bring profit for the investment.

  18. Universal behavior of charged particle production in heavy ion collisions at RHIC energies

    Science.gov (United States)

    Steinberg, Peter A.; Back, B. B.; Baker, M. D.; Barton, D. S.; Betts, R. R.; Ballintijn, M.; Bickley, A. A.; Bindel, R.; Budzanowski, A.; Busza, W.; Carroll, A.; Decowski, M. P.; García, E.; George, N.; Gulbrandsen, K.; Gushue, S.; Halliwell, C.; Hamblen, J.; Heintzelman, G. A.; Henderson, C.; Hofman, D. J.; Hollis, R. S.; Holyński, R.; Holzman, B.; Iordanova, A.; Johnson, E.; Kane, J. L.; Katzy, J.; Khan, N.; Kucewicz, W.; Kulinich, P.; Kuo, C. M.; Lin, W. T.; Manly, S.; McLeod, D.; Michałowski, J.; Mignerey, A. C.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Pernegger, H.; Reed, C.; Remsberg, L. P.; Reuter, M.; Roland, C.; Roland, G.; Rosenberg, L.; Sagerer, J.; Sarin, P.; Sawicki, P.; Skulski, W.; Steadman, S. G.; Steinberg, P.; Stephans, G. S. F.; Stodulski, M.; Sukhanov, A.; Tang, J.-L.; Teng, R.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Wadsworth, B.; Wolfs, F. L. H.; Wosiek, B.; Woźniak, K.; Wuosmaa, A. H.; Wysłouch, B.; Phobos Collaboration

    2003-04-01

    The PHOBOS experiment at RHIC has measured the multiplicity of primary charged particles as a function of centrality and pseudorapidity in Au+Au collisions at √ SNN = 19.6, 130 and 200 GeV. Two kinds of universal behavior are observed in charged particle production in heavy ion collisions. The first is that forward particle production, over a range of energies, follows a universal limiting curve with a non-trivial centrality dependence. The second arises from comparisons with pp/ overlinepp and e +e - data. / in nuclear collisions at high energy scales with √ s in a similar way as Nch in e +e - collisions and has a very weak centrality dependence. This feature may be related to a reduction in the leading particle effect due to the multiple collisions suffered per participant in heavy ion collisions.

  19. University of Arizona High Energy Physics Program at the Cosmic Frontier 2014-2016

    Energy Technology Data Exchange (ETDEWEB)

    abate, alex [Univ. of Arizona, Tucson, AZ (United States); cheu, elliott [Univ. of Arizona, Tucson, AZ (United States)

    2016-10-24

    This is the final technical report from the University of Arizona High Energy Physics program at the Cosmic Frontier covering the period 2014-2016. The work aims to advance the understanding of dark energy using the Large Synoptic Survey Telescope (LSST). Progress on the engineering design of the power supplies for the LSST camera is discussed. A variety of contributions to photometric redshift measurement uncertainties were studied. The effect of the intergalactic medium on the photometric redshift of very distant galaxies was evaluated. Computer code was developed realizing the full chain of calculations needed to accurately and efficiently run large-scale simulations.

  20. Establishment of a National Wind Energy Center at University of Houston

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Su Su [Univ. of Houston, TX (United States)

    2016-10-31

    The DOE-supported project objectives are to: establish a national wind energy center (NWEC) at University of Houston and conduct research to address critical science and engineering issues for the development of future large MW-scale wind energy production systems, especially offshore wind turbines. The goals of the project are to: (1) establish a sound scientific/technical knowledge base of solutions to critical science and engineering issues for developing future MW-scale large wind energy production systems, (2) develop a state-of-the-art wind rotor blade research facility at the University of Houston, and (3) through multi-disciplinary research, introducing technology innovations on advanced wind-turbine materials, processing/manufacturing technology, design and simulation, testing and reliability assessment methods related to future wind turbine systems for cost-effective production of offshore wind energy. To achieve the goals of the project, the following technical tasks were planned and executed during the period from April 15, 2010 to October 31, 2014 at the University of Houston: (1) Basic research on large offshore wind turbine systems (2) Applied research on innovative wind turbine rotors for large offshore wind energy systems (3) Integration of offshore wind-turbine design, advanced materials and manufacturing technologies (4) Integrity and reliability of large offshore wind turbine blades and scaled model testing (5) Education and training of graduate and undergraduate students and post- doctoral researchers (6) Development of a national offshore wind turbine blade research facility The research program addresses both basic science and engineering of current and future large wind turbine systems, especially offshore wind turbines, for MW-scale power generation. The results of the research advance current understanding of many important scientific issues and provide technical information for solving future large wind turbines with advanced design

  1. University of Arizona High Energy Physics Program at the Cosmic Frontier 2014-2016

    International Nuclear Information System (INIS)

    Abate, Alex; Cheu, Elliott

    2016-01-01

    This is the final technical report from the University of Arizona High Energy Physics program at the Cosmic Frontier covering the period 2014-2016. The work aims to advance the understanding of dark energy using the Large Synoptic Survey Telescope (LSST). Progress on the engineering design of the power supplies for the LSST camera is discussed. A variety of contributions to photometric redshift measurement uncertainties were studied. The effect of the intergalactic medium on the photometric redshift of very distant galaxies was evaluated. Computer code was developed realizing the full chain of calculations needed to accurately and efficiently run large-scale simulations.

  2. Total reflection coefficients of low-energy photons presented as universal functions

    Directory of Open Access Journals (Sweden)

    Ljubenov Vladan

    2010-01-01

    Full Text Available The possibility of expressing the total particle and energy reflection coefficients of low-energy photons in the form of universal functions valid for different shielding materials is investigated in this paper. The analysis is based on the results of Monte Carlo simulations of photon reflection by using MCNP, FOTELP, and PENELOPE codes. The normal incidence of the narrow monoenergetic photon beam of the unit intensity and of initial energies from 20 keV up to 100 keV is considered, and particle and energy reflection coefficients from the plane homogenous targets of water, aluminum, and iron are determined and compared. The representations of albedo coefficients on the initial photon energy, on the probability of large-angle photon scattering, and on the mean number of photon scatterings are examined. It is found out that only the rescaled albedo coefficients dependent on the mean number of photon scatterings have the form of universal functions and these functions are determined by applying the least square method.

  3. Reimagining the Historically Black College and University (HBCU) Environment: Exposing Race Secrets and the Binding Chains of Respectability and Othermothering

    Science.gov (United States)

    Njoku, Nadrea; Butler, Malika; Beatty, Cameron C.

    2017-01-01

    This article investigates how the intersections of gender, race, policy, and student differences at historically Black colleges and universities (HBCUs) can impact student experience. Such an environment can displace and penalize those who do not adhere to the uniformity of heteronormative gender roles or respectability politics. Using…

  4. Investigation of current university research concerning energy conversion and conservation in small single-family dwellings

    Science.gov (United States)

    Grossman, G. R.; Roberts, A. S., Jr.

    1975-01-01

    An investigation was made of university research concerning energy conversion and conservation techniques which may be applied in small single-family residences. Information was accumulated through published papers, progress reports, telephone conversations, and personal interviews. A synopsis of each pertinent investigation is given. Finally, a discussion of the synopses is presented and recommendations are made concerning the applicability of concepts for the design and construction of NASA-Langley Research Center's proposed Technology Utilization House in Hampton, Virginia.

  5. The Institute for Sustained Performance, Energy, and Resilience, University of North Carolina, Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Fowler, Robert [Univ. of North Carolina, Chapel Hill, NC (United States)

    2018-01-20

    This is the final report for the UNC component of the SciDAD Institute for Sustained Performance, Energy, and Resilience. In this report, we describe activities on the SUPER project at RENCI at the University of North Carolina at Chapel Hill. While we focus particularly on UNC, we touch on project-wide activities as well as, on interactions with, and impacts on, other projects.

  6. Vertically and Horizontally Mounted Wind Mills : Wind Energy Production in Tampere University of Applied Sciences

    OpenAIRE

    Evdokimova, Ekaterina

    2013-01-01

    The purpose of this thesis was to gather information about vertical and horizontal wind mills and to complete a research on wind power production by wind mills which were installed in Tampere University of Applied Sciences. The horizontally mounted wind mill Windspot 3.5 and vertically mounted wind mill Cypress were installed in summer 2011 but they started functioning and supplying energy only during 2012. In the theoretical part of this thesis wind speed and wind power production is dis...

  7. Final report. U.S. Department of Energy University Reactor Sharing Program

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, John A

    2003-01-21

    Activities supported at the MIT Nuclear Reactor Laboratory under the U.S. DOE University Reactor Sharing Program are reported for Grant DE FG02-95NE38121 (September 16, 1995 through May 31, 2002). These activities fell under four subcategories: support for research at thesis and post-doctoral levels, support for college-level laboratory exercises, support for reactor tours/lectures on nuclear energy, and support for science fair participants.

  8. Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

    International Nuclear Information System (INIS)

    Henke, Paul S.; Mak, Chi H.

    2014-01-01

    The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg 2+ that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure

  9. Regulation of insulin-like growth factor binding proteins in young growing animals by alteration of energy status.

    Science.gov (United States)

    Dauncey, M J; Rudd, B T; White, D A; Shakespear, R A

    1993-09-01

    The regulation of plasma insulin-like growth factor binding proteins (IGFBPs) by energy status has been assessed in 2-month-old pigs. Energy balance was modified by altering thermoregulatory demand and energy intake, with litter-mates being kept for several weeks at either 35 or 10 degrees C on a high (H) or low (L) level of food intake (where H = 2L); plasma samples were taken 20-24 h after the last meal. The two major forms of circulating IGFBP, as estimated by Western blot analysis, were identified putatively as IGFBP-2 and IGFBP-3 (relative molecular weights of 34 and 40-45 kDa respectively). There were significant differences in IGFBP profiles between the four treatment groups of 35H, 35L, 10H and 10L: the 40-45 kDa IGFBP (putative IGFBP-3) was elevated both in the warm and on a high food intake (P < 0.001), and there was a marked reciprocal relation between the 40-45 and 34 kDa IGFBPs. The relative concentration of the 34 kDa IGFBP (putative IGFBP-2) was greatest in the 10L and least in the 35H group. It is concluded that long-term alterations in energy balance, induced by changes in either intake or thermoregulatory demand, can significantly affect the plasma profile of IGFBPs during the first two months of life.

  10. Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

    Energy Technology Data Exchange (ETDEWEB)

    Henke, Paul S. [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Mak, Chi H., E-mail: cmak@usc.edu [Department of Chemistry, University of Southern California, Los Angeles, California 90089 (United States); Center of Applied Mathematical Sciences, University of Southern California, Los Angeles, California 90089 (United States)

    2014-08-14

    The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg{sup 2+} that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

  11. Binding free energy and counterion release for adsorption of the antimicrobial peptide lactoferricin B on a POPG membrane

    Science.gov (United States)

    Tolokh, Igor S.; Vivcharuk, Victor; Tomberli, Bruno; Gray, C. G.

    2009-09-01

    Molecular dynamics (MD) simulations are used to study the interaction of an anionic palmitoyl-oleoyl-phosphatidylglycerol (POPG) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with a POPG bilayer is employed as a model system for studying the details of membrane adsorption selectivity of cationic antimicrobial peptides. Seventy eight 4 ns MD production run trajectories of the equilibrated system, with six restrained orientations of LFCinB at 13 different separations from the POPG membrane, are generated to determine the free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the profile for this relatively large system, a variant of constrained MD and thermodynamic integration is used. A simplified method for relating the free energy profile to the LFCinB-POPG membrane binding constant is employed to predict a free energy of adsorption of -5.4±1.3kcal/mol and a corresponding maximum adsorption binding force of about 58 pN. We analyze the results using Poisson-Boltzmann theory. We find the peptide-membrane attraction to be dominated by the entropy increase due to the release of counterions and polarized water from the region between the charged membrane and peptide, as the two approach each other. We contrast these results with those found earlier for adsorption of LFCinB on the mammalianlike palmitoyl-oleoyl-phosphatidylcholine membrane.

  12. The role of charge symmetry breaking in binding energy difference of 17F-17O, 15O-15N mirror nuclei

    International Nuclear Information System (INIS)

    Asghari, M.

    2004-01-01

    Charge symmetry breaking potential due to the exchange of pseudoscalar(π-η),(π-η') and vector(ρ-ω) mesons in mirror nuclei are considered. With the computation of coulomb energy along with the present charge symmetry breaking effects provide a reasonably accurate description of the binding energy differences between mirror nuclei

  13. The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

    Science.gov (United States)

    Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

    The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.

  14. Universe

    CERN Document Server

    2009-01-01

    The Universe, is one book in the Britannica Illustrated Science Library Series that is correlated to the science curriculum in grades 5-8. The Britannica Illustrated Science Library is a visually compelling set that covers earth science, life science, and physical science in 16 volumes.  Created for ages 10 and up, each volume provides an overview on a subject and thoroughly explains it through detailed and powerful graphics-more than 1,000 per volume-that turn complex subjects into information that students can grasp.  Each volume contains a glossary with full definitions for vocabulary help and an index.

  15. Non-universal spectra of ultra-high energy cosmic ray primaries and secondaries in a structured universe

    International Nuclear Information System (INIS)

    Sigl, Guenter

    2007-01-01

    Analytical calculations of extra-galactic cosmic ray spectra above ∼ 10 17 eV are often performed assuming continuous source distributions, giving rise to spectra that depend little on the propagation mode, be it rectilinear or diffusive. We perform trajectory simulations for proton primaries in the probably more realistic case of discrete sources with a density of ∼ 10 -5 Mpc -3 . We find two considerable non-universal effects that depend on source distributions and magnetic fields: First, the primary extra-galactic cosmic ray flux can become strongly suppressed below a few 10 18 eV due to partial confinement in magnetic fields surrounding sources. Second, the secondary photon to primary cosmic ray flux ratio between ≅ 3 x 10 18 eV and ≅ 10 20 eV decreases with decreasing source density and increasing magnetization. As a consequence, in acceleration scenarios for the origin of highest energy cosmic rays the fraction of secondary photons may be difficult to detect even for experiments such as Pierre Auger. The cosmogenic neutrino flux does not significantly depend on source density and magnetization. (author)

  16. Final Report: An Undergraduate Minor in Wind Energy at Iowa State University

    Energy Technology Data Exchange (ETDEWEB)

    James McCalley

    2012-11-14

    This report describes an undergraduate minor program in wind energy that has been developed at Iowa State University. The minor program targets engineering and meteorology students and was developed to provide interested students with focused technical expertise in wind energy science and engineering, to increase their employability and ultimate effectiveness in this growing industry. The report describes the requirements of the minor program and courses that fulfill those requirements. Five new courses directly addressing wind energy have been developed. Topical descriptions for these five courses are provided in this report. Six industry experts in various aspects of wind energy science and engineering reviewed the wind energy minor program and provided detailed comments on the program structure, the content of the courses, and the employability in the wind energy industry of students who complete the program. The general consensus is that the program is well structured, the course content is highly relevant, and students who complete it will be highly employable in the wind energy industry. The detailed comments of the reviewers are included in the report.

  17. SLC summer 2011 university - What energy model for Europe in 2030? Proceedings

    International Nuclear Information System (INIS)

    2011-09-01

    This document brings together the available presentations given at the summer 2011 university of the SLC (save the climate) organization on the topics of the energy model for Europe in 2030. Ten presentations (slides) are compiled in this document and deal with: 1 - The Negatep (France) scenario - extrapolation to Europe (Pierre Bacher, Claude Acket, Gerard Pierre); 2 - Renewable energies, potentialities and constraints (Jean-Louis BAL); 3 - Biomass availability for energy valorizations at the 2050 sights (Henry-Herve Bichat); 4 - Nuclear risk and nuclear safety control (Marie-Pierre Comets, ASN); 5 - The new horizons of nuclear energy (S. David, CNRS/IN2P3, IPN Orsay); 6 - A sustainable low carbon economy? EU Energy Policy in making... 2020... 2050... (Marc Deffrennes, DG ENERGY D2 Euratom Nuclear Energy); 7 - CO 2 capture and sequestration techniques (B. Durand); 8 - Climate change and its timelines (Sylvie Joussaume, CNRS, Pierre Simon Laplace Institute - IPSL, Laboratory of climate and environmental Sciences - LSCE); 9 - The Europe of electricity and the strategic role of grids (Andre Merlin, CIGRE); 10 - How to reduce to 50% the electricity share of nuclear origin? (Herve Nifenecker)

  18. Hypernuclear interactions and the binding energies of Λ and ΛΛ hypernuclei

    International Nuclear Information System (INIS)

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

    1988-01-01

    By use of variational calculations a reasonable hadronic description is obtained of the s-shell hypernuclei, of /sub Λ/ 9 Be, and of the well depth, with ΛN forces which are consistent with Λp scattering and which are quite strongly spin-dependent, with reasonable TPE ΛNN forces with strongly repulsive dispersive-type ΛNN forces. For the latter we also consider a spin-dependent version which is somewhat favored by our analysis. /sub Λ/ 9 Be is treated as a 2α + Λ system and is significantly overbound, ≅1 MeV, if only αα and αΛ potentials are used. An ααΛ potential obtained from the ΛNN forces nicely accounts for this overbinding. The ΛΛ hypernuclei /sub ΛΛ/ 6 He and /sub ΛΛ/ 10 Be are treated as α + 2Λ and 2α + 2Λ systems. Use of the /sub ΛΛ/ 10 Be event gives ≅1.5 MeV too little binding for /sub ΛΛ/ 6 He. The 1 S 0 ΛΛ potential obtained from /sub ΛΛ/ 10 Be is quite strongly attractive, comparable to the ΛN and also to the NN potential without OPE. 18 refs

  19. Donor impurity binding energies of coaxial GaAs / Alx Ga1 - x As cylindrical quantum wires in a parallel applied magnetic field

    Science.gov (United States)

    Tshipa, M.; Winkoun, D. P.; Nijegorodov, N.; Masale, M.

    2018-04-01

    Theoretical investigations are carried out of binding energies of a donor charge assumed to be located exactly at the center of symmetry of two concentric cylindrical quantum wires. The intrinsic confinement potential in the region of the inner cylinder is modeled in any one of the three profiles: simple parabolic, shifted parabolic or the polynomial potential. The potential inside the shell is taken to be a potential step or potential barrier of a finite height. Additional confinement of the charge carriers is due to the vector potential of the axial applied magnetic field. It is found that the binding energies attain maxima in their variations with the radius of the inner cylinder irrespective of the particular intrinsic confinement of the inner cylinder. As the radius of the inner cylinder is increased further, the binding energies corresponding to either the parabolic or the polynomial potentials attain minima at some critical core-radius. Finally, as anticipated, the binding energies increase with the increase of the parallel applied magnetic field. This behaviour of the binding energies is irrespective of the particular electric potential of the nanostructure or its specific dimensions.

  20. US Department of Energy Nuclear Energy University program in robotics for advanced reactors: Program plan, FY 1987-1991

    International Nuclear Information System (INIS)

    Mann, R.C.; Gonzalez, R.C.; Tulenko, J.S.; Tesar, D.; Wehe, D.K.

    1987-07-01

    The US Department of Energy has provided support to four universities and the Oak Ridge National Laboratory in order to pursue research leading to the development and deployment of an advanced robotic system capable of performing tasks that are hazardous to humans, that generate significant occupational radiation exposure, and/or whose execution times can be reduced if performed by an automated system. The goal is to develop a generation of advanced robotic systems capable of performing surveillance, maintenance, and repair tasks in nuclear facilities and other hazardous environments. This goal will be achieved through a team effort among the Universities of Florida, Michigan, Tennessee, Texas, and the Oak Ridge National Laboratory, and their industrial partners, Combustion Engineering, Martin Marietta Baltimore Aerospace, Odetics, Remotec, and Telerobotics International. Each of the universities and ORNL have ongoing activities and corresponding facilities in areas of R and D related to robotics. This program is designed to take full advantage of these existing resources at the participating institutions

  1. Sustainable energy for all. Technical report of task force 1 in support of the objective to achieve universal access to modern energy services by 2030

    Energy Technology Data Exchange (ETDEWEB)

    Birol, Fatih [International Energy Agency, Paris (France); Brew-Hammond, Abeeku [University of Science and Technology (Ghana

    2012-04-15

    The UN Secretary General established the Sustainable Energy for All initiative in order to guide and support efforts to achieve universal access to modern energy, rapidly increase energy efficiency, and expand the use of renewable energies. Task forces were formed involving prominent energy leaders and experts from business, government, academia and civil society worldwide. The goal of the Task Forces is to inform the implementation of the initiative by identifying challenges and opportunities for achieving its objectives. This report contains the findings of Task Force One which is dedicated to the objective of achieving universal access to modern energy services by 2030. The report shows that universal energy access can be realized by 2030 with strong, focused actions set within a coordinated framework.

  2. Total binding energy of heavy positive ions including density treatment of Darwin and Breit corrections

    International Nuclear Information System (INIS)

    Hill, S.H.; Grout, P.J.; March, N.H.

    1987-01-01

    Previous work on the relativistic Thomas-Fermi treatment of total energies of neutral atoms is first generalised to heavy positive ions. To facilitate quantitative contact with the numerical predictions of Dirac-Fock theory, Darwin and Breit corrections are expressed in terms of electron density, and computed using input again from relativistic Thomas-Fermi theory. These corrections significantly improve the agreement between the two seemingly very different theories. (author)

  3. Effects of the atomic environment on the electron binding energies in samarium

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Vénos, Drahoslav; Yushkevich, Y. V.; Perevoshchikov, L. L.; Zhdanov, V. S.

    2016-01-01

    Roč. 207, FEB (2016), s. 38-49 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Sm-149 * atomic environment * electron ginding energy * intermediate-valence state * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.661, year: 2016

  4. Guide to energy R and D programs for universities and other research groups

    International Nuclear Information System (INIS)

    1984-06-01

    The purpose of this guide to provide researchers in universities and other research institutions with summary-level information on the various research and development programs supported by the Department. Collectively, DOE programs support a wide range of research activities - from studies on the fundamental nature of matter and energy to exploratory and advanced research on the development of new technical approaches leading to new energy technologies. The guide summarizes, in one source, basic information on DOE's energy research and development and related programs, interests and needs. It supplies information on current Federal and DOE grant and contract policies and procedures and lists the names of DOE staff, by program area, from whom additional information may be obtained

  5. Energy Management of Hybrid Electric Vehicles: 15 years of development at the Ohio State University

    Directory of Open Access Journals (Sweden)

    Rizzoni Giorgio

    2015-01-01

    Full Text Available The aim of this paper is to document 15 years of hybrid electric vehicle energy management research at The Ohio State University Center for Automotive Research (OSUCAR. Hybrid Electric Vehicle (HEV technology encompasses many diverse aspects. In this paper we focus exclusively on the evolution of supervisory control strategies for on-board energy management in HEV. We present a series of control algorithms that have been developed in simulation and implemented in prototype vehicles for charge-sustaining HEVs at OSU-CAR. These solutions span from fuzzy-logic control algorithms to more sophisticated model-based optimal control methods. Finally, methods developed for plug-in HEVs energy management are also discussed

  6. Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters

    International Nuclear Information System (INIS)

    Northby, J.A.; Xie, J.

    1989-01-01

    It is widely believed that the lowest energy configurations for small rare gas clusters have icosahedral symmetry. This contrasts with the bulk crystal structures which have cuboctahedral fcc symmetry. It is of interest to understand the transition between this finite and bulk behavior. To model this transition in rare gas clusters we have undertaken optimization studies within the Lennard-Jones pair potential model. Using a combination of Monte Carlo and Partan Search optimization methods, the lowest energy relaxed structures of Lennard-Jones clusters having icosahedral and cuboctahedral symmetry were found. Studies were performed for complete shell clusters ranging in size from one shell having 13 atoms to 14 shells having 10,179 atoms. It was found that the icosahedral structures are lower in energy than the cuboctahedral structures for cluster sizes having 13 shells or fewer. Additional studies were performed using the more accurate Aziz-Chen [HFD-C] pair potential parameterized for argon. The conclusions appear to be relatively insensitive to the form of the potential. (orig.)

  7. 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

  8. Final Report for Research in High Energy Physics (University of Hawaii)

    Energy Technology Data Exchange (ETDEWEB)

    Browder, Thomas E.

    2013-08-31

    Here we present a final report for the DOE award for the University of Hawaii High Energy Physics Group (UHHEPG) for the period from December 1, 2009 to May 31, 2013 (including a period of no-cost extension). The high energy physics (HEP) group at the University of Hawaii (UH) has been engaged in experiments at the intensity frontier studying flavor physics (Task A: Belle, Belle-II and Task B: BES) and neutrinos (Task C: SuperK, LBNE, Double Chooz, DarkSide, and neutrino R\\&D). On the energy frontier, new types of pixel detectors were developed for upgrades of the ATLAS experiment at the LHC (Task D). On the cosmic frontier, there were investigations of ultra high-energy neutrino astrophysics and the highest energy cosmic rays using special radio detection techniques (Task E: AMBER, ANITA R\\&D) and results of the analysis of ANITA data. In addition, we have developed new types of sophisticated and cutting edge instrumentation based on novel ``oscilloscope on a chip'' electronics (Task F). Theoretical physics research (Task G) is phenomenologically oriented and has studied experimental consequences of existing and proposed new theories relevant to the energy, cosmic and intensity frontiers. The senior investigators for proposal were T. E. Browder (Task A), F. A. Harris (Task B), P. Gorham (Task E), J. Kumar (Task G), J. Maricic (Task C), J. G. Learned (Task C), S. Pakvasa (Task G), S. Parker (Task D), S. Matsuno (Task C), X. Tata (Task G) and G. S. Varner (Tasks F, A, E).

  9. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    International Nuclear Information System (INIS)

    Jia, Juanjuan; Kara, Abdelkader; Pasquali, Luca; Bendounan, Azzedine; Sirotti, Fausto; Esaulov, Vladimir A.

    2015-01-01

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments

  10. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Juanjuan [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); Kara, Abdelkader, E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States); Pasquali, Luca [Dipartimento di Ingegneria “E. Ferrari,” Università di Modena e Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy); Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Bendounan, Azzedine; Sirotti, Fausto [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Esaulov, Vladimir A., E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy)

    2015-09-14

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments.

  11. Efficiency calibration of x-ray HPGe detectors for photons with energies above the Ge K binding energy

    Energy Technology Data Exchange (ETDEWEB)

    Maidana, Nora L., E-mail: nmaidana@if.usp.br [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Vanin, Vito R.; Jahnke, Viktor [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Fernández-Varea, José M. [Facultat de Física (ECM and ICC), Universitat de Barcelona, Diagonal 645, E-08028 Barcelona (Spain); Martins, Marcos N. [Instituto de Física, Universidade de São Paulo, Travessa R 187, Cidade Universitária, CEP:05508-900 São Paulo, SP (Brazil); Brualla, Lorenzo [NCTeam, Strahlenklinik, Universitätsklinikum Essen, Hufelandstraße 55, D-45122 Essen (Germany)

    2013-11-21

    We report on the efficiency calibration of a HPGe x-ray detector using radioactive sources and an analytical expression taken from the literature, in two different arrangements, with and without a broad-angle collimator. The frontal surface of the Ge crystal was scanned with pencil beams of photons. The Ge dead layer was found to be nonuniform, with central and intermediate regions that have thin (μm range) and thick (mm range) dead layers, respectively, surrounded by an insensitive ring. We discuss how this fact explains the observed efficiency curves and generalize the adopted model. We show that changes in the thickness of the Ge-crystal dead layer affect the efficiency of x-ray detectors, but the use of an appropriate broad-beam external collimator limiting the photon flux to the thin dead layer in the central region leads to the expected efficiency dependence with energy and renders the calibration simpler.

  12. Converting campus waste into renewable energy – A case study for the University of Cincinnati

    International Nuclear Information System (INIS)

    Tu, Qingshi; Zhu, Chao; McAvoy, Drew C.

    2015-01-01

    Highlights: • A case study to show the benefits of waste-to-energy projects at a university. • Evaluated the technical and economic feasibilities as well as GHG reduction. • A tool for other universities/communities to evaluate waste-to-energy projects. - Abstract: This paper evaluates the implementation of three waste-to-energy projects at the University of Cincinnati: waste cooking oil-to-biodiesel, waste paper-to-fuel pellets and food waste-to-biogas, respectively. The implementation of these waste-to-energy (WTE) projects would lead to the improvement of campus sustainability by minimizing waste management efforts and reducing GHG emissions via the displacement of fossil fuel usage. Technical and economic aspects of their implementation were assessed and the corresponding GHG reduction was estimated. Results showed that on-site implementation of these projects would: (1) divert 3682 L (974 gallons) of waste cooking oil to 3712 L (982 gallons) of biodiesel; (2) produce 138 tonnes of fuel pellets from 133 tonnes of waste paper (with the addition of 20.75 tonnes of plastics) to replace121 tonnes of coal; and (3) produce biogas that would be enough to replace 12,767 m 3 natural gas every year from 146 tonnes of food waste. The economic analysis determined that the payback periods for the three projects would be 16 months for the biodiesel, 155 months for the fuel pellet, and 74 months for the biogas projects. The reduction of GHG emission from the implementation of the three WTE projects was determined to be 9.37 (biodiesel), 260.49 (fuel pellets), and 11.36 (biogas) tonnes of CO 2 -eq per year, respectively

  13. Converting campus waste into renewable energy – A case study for the University of Cincinnati

    Energy Technology Data Exchange (ETDEWEB)

    Tu, Qingshi; Zhu, Chao; McAvoy, Drew C., E-mail: mcavoydm@ucmail.uc.edu

    2015-05-15

    Highlights: • A case study to show the benefits of waste-to-energy projects at a university. • Evaluated the technical and economic feasibilities as well as GHG reduction. • A tool for other universities/communities to evaluate waste-to-energy projects. - Abstract: This paper evaluates the implementation of three waste-to-energy projects at the University of Cincinnati: waste cooking oil-to-biodiesel, waste paper-to-fuel pellets and food waste-to-biogas, respectively. The implementation of these waste-to-energy (WTE) projects would lead to the improvement of campus sustainability by minimizing waste management efforts and reducing GHG emissions via the displacement of fossil fuel usage. Technical and economic aspects of their implementation were assessed and the corresponding GHG reduction was estimated. Results showed that on-site implementation of these projects would: (1) divert 3682 L (974 gallons) of waste cooking oil to 3712 L (982 gallons) of biodiesel; (2) produce 138 tonnes of fuel pellets from 133 tonnes of waste paper (with the addition of 20.75 tonnes of plastics) to replace121 tonnes of coal; and (3) produce biogas that would be enough to replace 12,767 m{sup 3} natural gas every year from 146 tonnes of food waste. The economic analysis determined that the payback periods for the three projects would be 16 months for the biodiesel, 155 months for the fuel pellet, and 74 months for the biogas projects. The reduction of GHG emission from the implementation of the three WTE projects was determined to be 9.37 (biodiesel), 260.49 (fuel pellets), and 11.36 (biogas) tonnes of CO{sub 2}-eq per year, respectively.

  14. SLC summer 2010 university - The ocean in the climate-energy problem, urban policies. Proceedings

    International Nuclear Information System (INIS)

    2010-09-01

    This document brings together the available presentations given at the summer 2010 university of the SLC (save the climate) organization on the topics of the ocean in the climate-energy problem, and of the urban policies. Nine presentations (slides) are compiled in this document and deal with: 1 - Biofuels made from micro-algae: stakes and challenges (Olivier Bernard, Comore - INRIA /CNRS/UPMC); 2 - The energy of waves (Alain Clement, Ecole Centrale de Nantes); 3 - The sea, new source of renewable energies? (J.J. Herou, EDF CIH); 4 - Oceans acidification: the other CO 2 problem (James Orr, Pierre Simon Laplace Institute - IPSL, Laboratory of climate and environmental Sciences - LSCE, CEA-CNRS-UVSQ); 5 - Oceans and carbon cycle (Laurent Bopp, IPSL/LSCE); 6 - Renewable marine energies (Yann-Herve De Roeck, France Energies Marines); 7 - Energy renovation of buildings (Jean-Claude Terrier, Mesac Europe); 8 - Modevur research project - Modeling of urban development, sketch of a development typology of chinese cities (Clement-Noel Douady); 9 - Urban areas in the fight against climate change: stakes, knowledge and controversies (Francois Menard, PUCA)

  15. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

    Science.gov (United States)

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

    2009-04-14

    In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H2O)n, n = 2-8, 20), H3O(+)(H2O)n, n = 1-6, and OH(-)(H2O)n, n = 1-6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolated to the complete basis set limit of the second-order Møller-Plesset perturbation theory with the effects of higher order correlation estimated at the coupled-cluster theory with single, double, and perturbative triple excitations in the aug-cc-pVDZ basis set. We rank the accuracy of the functionals on the basis of the mean unsigned error (MUE) between calculated benchmark and density functional theory energies. The corresponding MUE (kcal/mol) for each functional is listed in parentheses. We find that M06-L (0.73) and M06 (0.84) give the most accurate binding energies using very extended basis sets such as aug-cc-pV5Z. For more affordable basis sets, the best methods for predicting the binding energies of water clusters are M06-L/aug-cc-pVTZ (1.24), B3LYP/6-311++G(2d,2p) (1.29), and M06/aug-cc-PVTZ (1.33). M06-L/aug-cc-pVTZ also gives more accurate energies for the neutralization reactions (1.38), whereas B3LYP/6-311++G(2d,2p) gives more accurate energies for the ion hydration reactions (1.69).

  16. Test of the universal rise of hadronic total cross sections at super-high energies

    International Nuclear Information System (INIS)

    Ishida, Muneyuki; Igi, Keiji

    2007-01-01

    The increase of the total cross sections at very high energies described by log 2 (s/s 0 ) appears to be confirmed. In the analysis of the COMPETE collaboration in the Particle Data Group (2006), the Blog 2 (s/s 0 ) was assumed to extend the universal rise of all the total hadronic cross sections to reduce the number of adjustable parameters. We test if the assumption on the universality of B is justified, through investigation of the values of B for π ± p(K ± p) and pp,pp scatterings. We search for the simultaneous best fit to the σ tot and ρ ratios, using a constraint from the FESR of the P' type for π -+ p scatterings and constraints that are free from the unphysical regions for the pp, pp and K ± p scatterings. By including rich information of the low-energy scattering data owing to the use of FESR, the errors of the B parameters decrease especially for πp. The resulting value of B pp is consistent with B πp within two standard deviations, which appears to support the universality hypothesis. (orig.)

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

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.

    1975-01-01

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

  18. Dual binding mode of the nascent polypeptide-associated complex reveals a novel universal adapter site on the ribosome.

    Science.gov (United States)

    Pech, Markus; Spreter, Thomas; Beckmann, Roland; Beatrix, Birgitta

    2010-06-18

    Nascent polypeptide-associated complex (NAC) was identified in eukaryotes as the first cytosolic factor that contacts the nascent polypeptide chain emerging from the ribosome. NAC is present as a homodimer in archaea and as a highly conserved heterodimer in eukaryotes. Mutations in NAC cause severe embryonically lethal phenotypes in mice, Drosophila melanogaster, and Caenorhabditis elegans. In the yeast Saccharomyces cerevisiae NAC is quantitatively associated with ribosomes. Here we show that NAC contacts several ribosomal proteins. The N terminus of betaNAC, however, specifically contacts near the tunnel exit ribosomal protein Rpl31, which is unique to eukaryotes and archaea. Moreover, the first 23 amino acids of betaNAC are sufficient to direct an otherwise non-associated protein to the ribosome. In contrast, alphaNAC (Egd2p) contacts Rpl17, the direct neighbor of Rpl31 at the ribosomal tunnel exit site. Rpl31 was also recently identified as a contact site for the SRP receptor and the ribosome-associated complex. Furthermore, in Escherichia coli peptide deformylase (PDF) interacts with the corresponding surface area on the eubacterial ribosome. In addition to the previously identified universal adapter site represented by Rpl25/Rpl35, we therefore refer to Rpl31/Rpl17 as a novel universal docking site for ribosome-associated factors on the eukaryotic ribosome.

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

    Science.gov (United States)

    2017-01-01

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

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

    Science.gov (United States)

    Robergs, Robert Andrew

    2017-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Robert Andrew Robergs

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

  2. Binding Energy calculation of GSK-3 protein of Human against some anti-diabetic compounds of Momordica charantia linn (Bitter melon).

    Science.gov (United States)

    Hazarika, Ridip; Parida, Pratap; Neog, Bijoy; Yadav, Raj Narain Singh

    2012-01-01

    Diabetes is one of the major life threatening diseases worldwide. It creates major health problems in urban India. Glycogen Synthase Kinase-3 (GSK-3) protein of human is known for phosphorylating and inactivating glycogen synthase which also acts as a negative regulator in the hormonal control of glucose homeostasis. In traditional medicine, Momordica charantia is used as antidiabetic plant because of its hypoglycemic effect. Hence to block the active site of the GSK-3 protein three anti-diabetic compounds namely, charantin, momordenol & momordicilin were taken from Momordica charantia for docking study and calculation of binding energy. The aim of present investigation is to find the binding energy of three major insulin-like active compounds against glycogen synthase kinase-3 (GSK-3), one of the key proteins involved in carbohydrate metabolism, with the help of molecular docking using ExomeTM Horizon suite. The study recorded minimum binding energy by momordicilin in comparison to the others.

  3. The impact of dark energy on galaxy formation. What does the future of our Universe hold?

    Science.gov (United States)

    Salcido, Jaime; Bower, Richard G.; Barnes, Luke A.; Lewis, Geraint F.; Elahi, Pascal J.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

    2018-04-01

    We investigate the effect of the accelerated expansion of the Universe due to a cosmological constant, Λ, on the cosmic star formation rate. We utilise hydrodynamical simulations from the EAGLE suite, comparing a ΛCDM Universe to an Einstein-de Sitter model with Λ = 0. Despite the differences in the rate of growth of structure, we find that dark energy, at its observed value, has negligible impact on star formation in the Universe. We study these effects beyond the present day by allowing the simulations to run forward into the future (t > 13.8 Gyr). We show that the impact of Λ becomes significant only when the Universe has already produced most of its stellar mass, only decreasing the total co-moving density of stars ever formed by ≈15%. We develop a simple analytic model for the cosmic star formation rate that captures the suppression due to a cosmological constant. The main reason for the similarity between the models is that feedback from accreting black holes dramatically reduces the cosmic star formation at late times. Interestingly, simulations without feedback from accreting black holes predict an upturn in the cosmic star formation rate for t > 15 Gyr due to the rejuvenation of massive (>1011M⊙) galaxies. We briefly discuss the implication of the weak dependence of the cosmic star formation on Λ in the context of the anthropic principle.

  4. An example of a DOE [Department of Energy]/university partnership: South Carolina Pilot Center

    International Nuclear Information System (INIS)

    Albenesius, E.L.

    1990-01-01

    A consortium of educational institutions in South Carolina proposed to the U.S. Department of Energy (DOE) in July 1989 a working partnership for mutual improvement of technical capability in the environmental restoration and waste management fields. The institutions forming the consortium are Clemson University, the University of South Carolina, the Medical University of South Carolina, and South Carolina State College. A major component of the partnership is applied research closely coupled with the problems and issues of the Savannah River site regarding demonstration of waste management processes and concepts of disposal and disposal site closure. A primary benefit to DOE from this partnership is expected to be improved public perception of the actions being taken by DOE to protect the public, particularly in areas of environmental restoration and waste management. It is evident at the Savannah River site that this is a key factor in successfully achieving the site's mission. The strength of the interest of the South Carolina institutions in developing initiatives in waste management forecasts a healthy long-term prospect for the partnership. The State of South Carolina has established a hazardous waste research fund of approximately $650 thousand annually for research by the partnership universities to seek better ways to maintain a healthy environment and to reduce, dispose of, or store waste products safely

  5. A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.

    Science.gov (United States)

    Stewart, James J P

    2016-11-01

    A new method for predicting the energy contributions to substrate binding and to specificity has been developed. Conventional global optimization methods do not permit the subtle effects responsible for these properties to be modeled with sufficient precision to allow confidence to be placed in the results, but by making simple alterations to the model, the precisions of the various energies involved can be improved from about ±2 kcal mol -1 to ±0.1 kcal mol -1 . This technique was applied to the oxidized nucleotide pyrophosphohydrolase enzyme MTH1. MTH1 is unusual in that the binding and reaction sites are well separated-an advantage from a computational chemistry perspective, as it allows the energetics involved in docking to be modeled without the need to consider any issues relating to reaction mechanisms. In this study, two types of energy terms were investigated: the noncovalent interactions between the binding site and the substrate, and those responsible for discriminating between the oxidized nucleotide 8-oxo-dGTP and the normal dGTP. Both of these were investigated using the semiempirical method PM7 in the program MOPAC. The contributions of the individual residues to both the binding energy and the specificity of MTH1 were calculated by simulating the effect of mutations. Where comparisons were possible, all calculated results were in agreement with experimental observations. This technique provides fresh insight into the binding mechanism that enzymes use for discriminating between possible substrates.

  6. Derivation of binding energies on the basis of fundamental nuclear theory

    International Nuclear Information System (INIS)

    Kouki, Tuomo.

    1975-10-01

    An attempt to assess the degree of consistency between the underlying ideas of two different approaches to nuclear energy relations is described. The fundamental approach in the form of density dependent Hartree-Fock theory, as well as the method of renormalizing shell model energies have both met with fair success. Whereas the former method is based on nuclear matter theory, the latter's central idea is to combine shell structure with an average liquid drop behaviour. The shell smoothing procedure employed there has been subject to intense theoretical study. Only little attention has been paid to the liquid drop aspect of the method. It is purposed to derive the liquid drop mass formula by means of a model force fitted to results of some nuclear matter calculations. Moreover, the force is tested by applying it to finite nuclei. Because of this, the present work could also be regarded as an attempt to find a very direct way of relating nuclear matter properties to those of finite nuclei. As the results in this respect are worse than expected, we conclude with a discussion of possible directions of improvement. (author)

  7. The structure and binding energy of K+endash ether complexes: A comparison of MP2, RI-MP2, and density functional methods

    International Nuclear Information System (INIS)

    Feller, D.; Apra, E.; Nichols, J.A.; Bernholdt, D.E.

    1996-01-01

    The structures and binding energies of several cation:ether complexes (K + :dimethyl ether, K + :dimethoxyethane, K + :12-crown-4 and K + :18-crown-6) were determined with second and fourth order perturbation theory using correlation consistent basis sets. Several of these are the largest correlated calculations yet attempted on crown ethers. The observed systematic convergence to the complete basis set limit provides a standard by which the accuracy of previous studies can be measured and facilitates the calibration of density functional methods. Recent Fouier transform ion cyclotron resonance experiments predicted K + :18-crown-6 binding energies which were significantly smaller than ab initio calculations. None of the potential sources of error examined in the present study were large enough to explain this difference. Although the 6-31+G* basis set used in an earlier theoretical study was smaller than the smallest of the correlation consistent basis sets, with suitable correction for basis set superposition error, it appears capable of yielding binding energies within several kcal/mol of the basis set limit. Perturbation theory calculations exploiting the open-quote open-quote resolution of the identity close-quote close-quote approximation were found to faithfully reproduce binding energies and conformational differences. Although the cation endash ether interaction is dominated by classical electrostatics, the accuracy of density functional techniques was found to be quite sensitive to the choice of functionals. The local density SVWN procedure performed well for binding energies and conformational differences, while underestimating K + O distances by up to 0.08 A. The gradient-corrected Becke endash Lee endash Yang endash Parr functional underestimated the K + :12c4 binding energy by 4 endash 7 kcal/mol or 15%. copyright 1996 American Institute of Physics

  8. Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations.

    Science.gov (United States)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M

    2008-01-01

    We revisit the reactivity of trapped pure gold (Au(n)+, n cations (Ag(m)Au(n)+, m + n carbon monoxide as studied in a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The experimental results are discussed in terms of ab initio computations which provide a comprehensive picture of the chemical binding behaviour (like binding energy, adsorption sites, associated vibrational frequencies) of CO to the noble metal as a function of cluster size and composition. Starting from results for pure gold cluster cations for which an overall decrease of CO binding energy with increasing cluster size was experimentally observed--from about 1.09 +/- 0.1 eV (for n = 6) to below 0.65 +/- 0.1 eV (for n > 26) we demonstrate that metal--CO bond energies correlate with the total electron density and with the energy of the lowest unoccupied molecular orbital (LUMO) on the bare metal cluster cation as obtained by density functional theory (DFT) computations. This is a consequence of the predominantly sigma-donating character of the CO-M bond. Further support for this concept is found by contrasting the predictions of binding energies to the experimental results for small alloy cluster cations (Ag(m)Au(n)+, 4 < m + n < 7) as a function of composition. Here, binding energy drops with increasing silver content, while CO still binds always in a head-on fashion to a gold atom. Finally we show how the CO stretch frequency of Ag(m)Au(n)CO+ may be used to identify possible adsorption sites and pre-screen favorable isomers.

  9. Universal scaling relations for the energies of many-electron Hooke atoms

    Science.gov (United States)

    Odriazola, A.; Solanpää, J.; Kylänpää, I.; González, A.; Räsänen, E.

    2017-04-01

    A three-dimensional harmonic oscillator consisting of N ≥2 Coulomb-interacting charged particles, often called a (many-electron) Hooke atom, is a popular model in computational physics for, e.g., semiconductor quantum dots and ultracold ions. Starting from Thomas-Fermi theory, we show that the ground-state energy of such a system satisfies a nontrivial relation: Eg s=ω N4 /3fg s(β N1 /2) , where ω is the oscillator strength, β is the ratio between Coulomb and oscillator characteristic energies, and fg s is a universal function. We perform extensive numerical calculations to verify the applicability of the relation. In addition, we show that the chemical potentials and addition energies also satisfy approximate scaling relations. In all cases, analytic expressions for the universal functions are provided. The results have predictive power in estimating the key ground-state properties of the system in the large-N limit, and can be used in the development of approximative methods in electronic structure theory.

  10. Starting the universe: Stable violation of the null energy condition and non-standard cosmologies

    International Nuclear Information System (INIS)

    Creminelli, P.; Luty, M.A.; Nicolis, A.; Senatore, L.

    2006-06-01

    We present a consistent effective theory that violates the null energy condition (NEC) without developing any instabilities or other pathological features. The model is the ghost condensate with the global shift symmetry softly broken by a potential. We show that this system can drive a cosmological expansion with H-dot > 0. Demanding the absence of instabilities in this model requires H-dot or approx. H 2 . We then construct a general low-energy effective theory that describes scalar fluctuations about an arbitrary FRW background, and argue that the qualitative features found in our model are very general for stable systems that violate the NEC. Violating the NEC allows dramatically non- standard cosmological histories. To illustrate this, we construct an explicit model in which the expansion of our universe originates from an asymptotically flat state in the past, smoothing out the big-bang singularity within control of a low- energy effective theory. This gives an interesting alternative to standard inflation for solving the horizon problem. We also construct models in which the present acceleration has w < -1; a periodic ever-expanding universe; and a model with a smooth 'bounce' connecting a contracting and expanding phase. (author)

  11. Studies of Degree and Postgraduate related to nuclear energy in the Polytechnic University of Valencia

    International Nuclear Information System (INIS)

    Escriva, A.; Munoz-Cobo, J. L.

    2008-01-01

    The postgraduate education in Nuclear engineering in Spain has always been of high quality generating specialists that have been incorporated as professionals of the different areas of the nuclear energy sector. these areas go from the technological, developing high quality engineering works, to the management, running departments and even companies, going through the research, the same in the research centers as in the university. This education, that has gone through different phases with an important variation of alumnae number depending on the situation of the nuclear sector, is nowadays in a moment of change derived from the European convergence process (Bologna) whose final situation is not still defined. This article includes the description of the studies given in two of the Spanish universities with more tradition in nuclear education, including the graduate and post-graduate studies. (Author)

  12. Dark cosmos in search of our universe's missing mass and energy

    CERN Document Server

    Hooper, Dan

    2007-01-01

    Everyone knows that there are things no one can see, for example, the air you're breathing or a black hole, to be more exotic. But not everyone knows that what we can see makes up only 5 percent of the Universe. The rest is totally invisible to us. The invisible stuff comes in two varieties—dark matter and dark energy. One holds the Universe together while the other tears it apart. What these forces really are has been a mystery for as long as anyone has suspected they were there, but the latest discoveries of experimental physics have brought us closer to that knowledge. Particle physicist Dan Hooper takes his readers, with wit, grace, and a keen knack for explaining the toughest ideas science has to offer, on a quest few would ever have expected: to discover what makes up our dark cosmos.

  13. Low-energy universality and scaling of van der Waals forces

    International Nuclear Information System (INIS)

    Calle Cordon, A.; Ruiz Arriola, E.

    2010-01-01

    At long distances, interactions between neutral ground-state atoms can be described by the van der Waals potential. In the ultracold regime, atom-atom scattering is dominated by s-waves phase shifts given by an effective range expansion in terms of the scattering length α 0 and the effective range r 0 . We show that while the scattering length cannot be predicted for these potentials, the effective range is given by the universal low-energy theorem r 0 =A+B/α 0 +C/α 0 2 , where A, B, and C depend on the dispersion coefficients C n and the reduced diatom mass. We confront this formula to about 100 determinations of r 0 and α 0 and show why the result is dominated by the leading dispersion coefficient C 6 . Universality and scaling extend much beyond naive dimensional analysis estimates.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Xantheas, Sotiris S.

    2011-04-29

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

  15. Effect of Γ-X band mixing on the donor binding energy in a Quantum Wire

    Science.gov (United States)

    Vijaya Shanthi, R.; Jayakumar, K.; Nithiananthi, P.

    2015-02-01

    To invoke the technological applications of heterostructure semiconductors like Quantum Well (QW), Quantum Well Wire (QWW) and Quantum Dot (QD), it is important to understand the property of impurity energy which is responsible for the peculiar electronic & optical behavior of the Low Dimensional Semiconductor Systems (LDSS). Application of hydrostatic pressure P>35kbar drastically alters the band offsets leading to the crossover of Γ band of the well & X band of the barrier resulting in an indirect transition of the carrier and this effect has been studied experimentally and theoretically in a QW structure. In this paper, we have investigated the effect of Γ-X band mixing due to the application of hydrostatic pressure in a GaAs/AlxGa1-xAs QWW system. The results are presented and discussed for various widths of the wire.

  16. Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

    Science.gov (United States)

    Selwa, Edithe; Elisée, Eddy; Zavala, Agustin; Iorga, Bogdan I.

    2018-01-01

    Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.

  17. Vector theory of gravity: Universe without black holes and solution of dark energy problem

    Science.gov (United States)

    Svidzinsky, Anatoly A.

    2017-12-01

    We propose an alternative theory of gravity which assumes that background geometry of the Universe is fixed four dimensional Euclidean space and gravity is a vector field A k in this space which breaks the Euclidean symmetry. Direction of A k gives the time coordinate, while perpendicular directions are spatial coordinates. Vector gravitational field is coupled to matter universally and minimally through the equivalent metric f ik which is a functional of A k . We show that such assumptions yield a unique theory of gravity, it is free of black holes and, to the best of our knowledge, passes all available tests. For cosmology our theory predicts the same evolution of the Universe as general relativity with cosmological constant and zero spatial curvature. However, the present theory provides explanation of the dark energy as energy of longitudinal gravitational field induced by the Universe expansion and yields, with no free parameters, the value of {{{Ω }}}{{Λ }}=2/3≈ 0.67 which is consistent with the recent Planck result {{{Ω }}}{{Λ }}=0.686+/- 0.02. Such close agreement with cosmological data indicates that gravity has a vector, rather than tensor, origin. We demonstrate that gravitational wave signals measured by LIGO are compatible with vector gravity. They are produced by orbital inspiral of massive neutron stars which can exist in the present theory. We also quantize gravitational field and show that quantum vector gravity is equivalent to QED. Vector gravity can be tested by making more accurate measurement of the time delay of radar signal traveling near the Sun; by improving accuracy of the light deflection experiments; or by measuring propagation direction of gravitational waves relative to laser interferometer arms. Resolving the supermassive object at the center of our Galaxy with VLBA could provide another test of gravity and also shed light on the nature of dark matter.

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

    Science.gov (United States)

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

    2018-01-01

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

  19. Water and Energy Consumption at King Abdullah University of Science and Technology

    KAUST Repository

    Wiche Latorre, Pia Alexandra

    2012-05-01

    Saudi Arabia is the greatest exporter of oil in the world and also the country with greatest desalination capacity. It is considered a rich country but not a developed one. Because water is scarce while energy is abundant, it becomes important to evaluate the environmental performance of populations in Saudi Arabia with regards to these two aspects. King Abdullah University of Science and Technology (KAUST) is a gated community in Saudi Arabia with high living standards where water and energy are free of cost (no constraint over use). Four environmental sustainability indicators were used to determine the environmental performance of KAUST in comparison to other countries. It was found that per capita, KAUST is between the five greatest water and energy consumers in the world. Important factors to this result are the fact that KAUST is still under construction, that the peak capacity for permanent residents has not yet been reached and that there is little control over the water and energy systems at KAUST. It was concluded that KAUST should reduce its water and energy consumption per capita. To this means, some proposed solutions were to have wide-spread awareness-raising campaigns to all people working and living in KAUST, and to improve control over air conditioning control systems.

  20. Static Universe model existing due to the matter-dark energy coupling

    International Nuclear Information System (INIS)

    Cabo Bizet, A.; Cabo Montes de Oca, A.

    2007-08-01

    The work investigates a static, isotropic and almost homogeneous Universe containing a real scalar field modeling the Dark-Energy (quintaessence) interacting with pressureless matter. It is argued that the interaction between matter and the Dark Energy, is essential for the very existence of the considered solution. Assuming the possibility that Dark-Energy can be furnished by the Dilaton (a scalar field reflecting the condensation of string states with zero angular momentum) we fix the value of scalar field at the origin to the Planck scale. It became possible to fix the ratio of the amount of Dark Energy to matter energy, in the currently estimated value (0.7)/0.3 and also the observed magnitude of the Hubble constant. The small value of the mass for the scalar field chosen for fixing the above ratio and Hubble effect strength, results to be of the order of 10 -29 cm -1 , a small value which seems to be compatible with the zero mass of the Dilaton in the lowest approximations. (author)