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Sample records for two-scale energy functional

  1. A free energy study of the liquid-liquid phase transition of the Jagla two-scale potential

    Indian Academy of Sciences (India)

    FRANCESCO RICCI; PABLO G DEBENEDETTI

    2017-07-01

    A fundamental understanding of pure-component liquid-liquid phase separation in network-forming fluids remains an open challenge. While considerable progress has been recently made in demonstrating the existence of such a phase transition in some models via rigorous free energy calculations, it remains unclear what aspects of a model are sufficient, necessary, and/or prohibited in order for it to exhibit a liquid-liquid phase transition (LLPT). Among the simplest models capable of producing water-like anomalies is the sphericallysymmetrytwo-scale Jagla potential, for which an LLPT has been identified via equation of state calculations. In this work, we perform rigorous free energy calculations to demonstrate the existence of an LLPT in the Jagla model. We also utilize finite-size scaling analysis to calculate the surface tension associated with the LLPT.In addition to the thermodynamics of the model, we investigate the relaxation times for density and bondorientational order in both liquid phases and show that, contrary to assertions in the literature, the characteristic relaxation time of bond-orientational order is not orders of magnitude slower than that of density. To the contrary, we actually identify conditions for which density is the slowly relaxing order parameter. In addition to the original parameterization of the Jagla model, we provide in the “Appendix” preliminary free energy surface calculations for select parameterizations of the generalized family of Jagla potentials spanning from the original (anomalous,water-like) Jagla model to the Lennard-Jones model. These calculations indicate that, as the parameterization moves towards the Lennard-Jones limit, the LLPT disappears within the range of parametersexplored. Throughout the paper, we compare our results for the Jagla model with those found in the literature for the ST2 model of water in order to emphasize key similarities and differences between two models that exhibit pure-component liquid

  2. Evidences for two scales in hadrons

    CERN Document Server

    Kopeliovich, B Z; Povh, B; Schmidt, Ivan

    2007-01-01

    Some unusual features observed in hadronic collisions at high energies can be understood assuming that gluons in hadrons are located within small spots occupying only about 10% of the hadron's area. Such a conjecture about the presence of two scales in hadrons helps to explain: why diffractive gluon radiation so much suppressed; why the triple-Pomeron coupling shows no t-dependence; why total hadronic cross sections rise with energy so slowly; why diffraction cone shrinks so slowly, and why $\\alpha^\\prime_P\\ll\\alpha^\\prime_R$; why the transition from hard to soft regimes in the structure functions occurs at rather large $Q^2$; why the observed Cronin effect at collider energies is so weak; why hard reactions sensitive to primordial parton motion (direct photon, Drell-Yan dileptons, heavy flavors, back-to-back di-hadrons, seagull effect, etc.) demand such a large transverse momenta of the projectile partons, which is not explained by NLO calculations; why the onset of nuclear shadowing for gluons is so much de...

  3. Modeling function-perfusion behavior in liver lobules including tissue, blood, glucose, lactate and glycogen by use of a coupled two-scale PDE-ODE approach.

    Science.gov (United States)

    Ricken, T; Werner, D; Holzhütter, H G; König, M; Dahmen, U; Dirsch, O

    2015-06-01

    This study focuses on a two-scale, continuum multicomponent model for the description of blood perfusion and cell metabolism in the liver. The model accounts for a spatial and time depending hydro-diffusion-advection-reaction description. We consider a solid-phase (tissue) containing glycogen and a fluid-phase (blood) containing glucose as well as lactate. The five-component model is enhanced by a two-scale approach including a macroscale (sinusoidal level) and a microscale (cell level). The perfusion on the macroscale within the lobules is described by a homogenized multiphasic approach based on the theory of porous media (mixture theory combined with the concept of volume fraction). On macro level, we recall the basic mixture model, the governing equations as well as the constitutive framework including the solid (tissue) stress, blood pressure and solutes chemical potential. In view of the transport phenomena, we discuss the blood flow including transverse isotropic permeability, as well as the transport of solute concentrations including diffusion and advection. The continuum multicomponent model on the macroscale finally leads to a coupled system of partial differential equations (PDE). In contrast, the hepatic metabolism on the microscale (cell level) was modeled via a coupled system of ordinary differential equations (ODE). Again, we recall the constitutive relations for cell metabolism level. A finite element implementation of this framework is used to provide an illustrative example, describing the spatial and time-depending perfusion-metabolism processes in liver lobules that integrates perfusion and metabolism of the liver.

  4. Energy functions for regularization algorithms

    Science.gov (United States)

    Delingette, H.; Hebert, M.; Ikeuchi, K.

    1991-01-01

    Regularization techniques are widely used for inverse problem solving in computer vision such as surface reconstruction, edge detection, or optical flow estimation. Energy functions used for regularization algorithms measure how smooth a curve or surface is, and to render acceptable solutions these energies must verify certain properties such as invariance with Euclidean transformations or invariance with parameterization. The notion of smoothness energy is extended here to the notion of a differential stabilizer, and it is shown that to void the systematic underestimation of undercurvature for planar curve fitting, it is necessary that circles be the curves of maximum smoothness. A set of stabilizers is proposed that meet this condition as well as invariance with rotation and parameterization.

  5. A two-scale damage model with material length

    Science.gov (United States)

    Dascalu, Cristian

    2009-09-01

    The Note presents the formulation of a class of two-scale damage models involving a micro-structural length. A homogenization method based on asymptotic developments is employed to deduce the macroscopic damage equations. The damage model completely results from energy-based micro-crack propagation laws, without supplementary phenomenological assumptions. We show that the resulting two-scale model has the property of capturing micro-structural lengths. When damage evolves, the micro-structural length is given by the ratio of the surface density of energy dissipated during the micro-crack growth and the macroscopic damage energy release rate per unit volume of the material. The use of fracture criteria based on resistance curves or power laws for sub-critical growth of micro-cracks leads to quasi-brittle and, respectively, time-dependent damage models. To cite this article: C. Dascalu, C. R. Mecanique 337 (2009).

  6. Lagrangian and Hamiltonian two-scale reduction

    CERN Document Server

    Giannoulis, Johannes; Mielke, Alexander

    2008-01-01

    Studying high-dimensional Hamiltonian systems with microstructure, it is an important and challenging problem to identify reduced macroscopic models that describe some effective dynamics on large spatial and temporal scales. This paper concerns the question how reasonable macroscopic Lagrangian and Hamiltonian structures can by derived from the microscopic system. In the first part we develop a general approach to this problem by considering non-canonical Hamiltonian structures on the tangent bundle. This approach can be applied to all Hamiltonian lattices (or Hamiltonian PDEs) and involves three building blocks: (i) the embedding of the microscopic system, (ii) an invertible two-scale transformation that encodes the underlying scaling of space and time, (iii) an elementary model reduction that is based on a Principle of Consistent Expansions. In the second part we exemplify the reduction approach and derive various reduced PDE models for the atomic chain. The reduced equations are either related to long wave...

  7. A two scale analysis of tight sandstones

    Science.gov (United States)

    Adler, P. M.; Davy, C. A.; Song, Y.; Troadec, D.; Hauss, G.; Skoczylas, F.

    2015-12-01

    Tight sandstones have a low porosity and a very small permeability K. Available models for K do not compare well with measurements. These sandstones are made of SiO_2 grains, with a typical size of several hundreds of micron. These grains are separated by a network of micro-cracks, with sizes ranging between microns down to tens of nm. Therefore, the structure can be schematized by Voronoi polyhedra separated by plane and permeable polygonal micro-cracks. Our goal is to estimate K based on a two scale analysis and to compare the results to measurements. For a particular sample [2], local measurements on several scales include FIB/SEM [3], CMT and 2D SEM. FIB/SEM is selected because the peak pore size given by Mercury Intrusion Porosimetry is of 350nm. FIB/SEM imaging (with 50 nm voxel size) identifies an individual crack of 180nm average opening, whereas CMT provides a connected porosity (individual crack) for 60 nm voxel size, of 4 micron average opening. Numerical modelling is performed by combining the micro-crack network scale (given by 2D SEM) and the 3D micro-crack scale (given by either FIB/SEM or CMT). Estimates of the micro-crack density are derived from 2D SEM trace maps by counting the intersections with scanlines, the surface density of traces, and the number of fracture intersections. K is deduced by using a semi empirical formula valid for identical, isotropic and uniformly distributed fractures [1]. This value is proportional to the micro-crack transmissivity sigma. Sigma is determined by solving the Stokes equation in the micro-cracks measured by FIB/SEM or CMT. K is obtained by combining the two previous results. Good correlation with measured values on centimetric plugs is found when using sigma from CMT data. The results are discussed and further research is proposed. [1] Adler et al, Fractured porous media, Oxford Univ. Press, 2012. [2] Duan et al, Int. J. Rock Mech. Mining Sci., 65, p75, 2014. [3] Song et al, Marine and Petroleum Eng., 65, p63

  8. Two scales in Bose-Einstein correlations

    Energy Technology Data Exchange (ETDEWEB)

    Khoze, V.A.; Ryskin, M.G. [University of Durham, Institute for Particle Physics Phenomenology, Durham (United Kingdom); Petersburg Nuclear Physics Institute, NRC ' Kurchatov Institute' , Gatchina, Saint Petersburg (Russian Federation); Martin, A.D. [University of Durham, Institute for Particle Physics Phenomenology, Durham (United Kingdom); Schegelsky, V.A. [Petersburg Nuclear Physics Institute, NRC ' Kurchatov Institute' , Gatchina, Saint Petersburg (Russian Federation)

    2016-04-15

    We argue that the secondaries produced in high-energy hadron collisions are emitted by small-size sources distributed over a much larger area in impact parameter space occupied by the interaction amplitude. That is, Bose-Einstein correlation of two emitted identical particles should be described by a 'two-radii' parametrisation ansatz. We discuss the expected energy, charged multiplicity and transverse momentum of the pair (that is, √(s), N{sub ch}, k{sub t}) behaviour of both the small and the large size components. (orig.)

  9. A Dual Function Energy Store

    Directory of Open Access Journals (Sweden)

    Ron Tolmie

    2014-11-01

    Full Text Available Heat can be collected from local energy sources and concentrated into a relatively small volume, and at a useful working temperature, by using a heat pump as the concentrator. That heat can be stored and utilized at a later date for applications like space heating. The process is doing two things at the same time: storing heat and shifting the power demand. The concentration step can be done at night when there is normally a surplus of power and its timing can be directly controlled by the power grid operator to ensure that the power consumption occurs only when adequate power is available. The sources of heat can be the summer air, the heat extracted from buildings by their cooling systems, natural heat from the ground or solar heat, all of which are free, abundant and readily accessible. Such systems can meet the thermal needs of buildings while at the same time stabilizing the grid power demand, thus reducing the need for using fossil-fuelled peaking power generators. The heat pump maintains the temperature of the periphery at the ambient ground temperature so very little energy is lost during storage.

  10. 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.

  11. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-12-20

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

  12. Cable energy function of cortical axons.

    Science.gov (United States)

    Ju, Huiwen; Hines, Michael L; Yu, Yuguo

    2016-01-01

    Accurate estimation of action potential (AP)-related metabolic cost is essential for understanding energetic constraints on brain connections and signaling processes. Most previous energy estimates of the AP were obtained using the Na(+)-counting method, which seriously limits accurate assessment of metabolic cost of ionic currents that underlie AP conduction along the axon. Here, we first derive a full cable energy function for cortical axons based on classic Hodgkin-Huxley (HH) neuronal equations and then apply the cable energy function to precisely estimate the energy consumption of AP conduction along axons with different geometric shapes. Our analytical approach predicts an inhomogeneous distribution of metabolic cost along an axon with either uniformly or nonuniformly distributed ion channels. The results show that the Na(+)-counting method severely underestimates energy cost in the cable model by 20-70%. AP propagation along axons that differ in length may require over 15% more energy per unit of axon area than that required by a point model. However, actual energy cost can vary greatly depending on axonal branching complexity, ion channel density distributions, and AP conduction states. We also infer that the metabolic rate (i.e. energy consumption rate) of cortical axonal branches as a function of spatial volume exhibits a 3/4 power law relationship.

  13. Nonequilibrium effects in the energy distribution function

    Science.gov (United States)

    Burns, George; Cohen, L. Kenneth

    1983-03-01

    The relative nonequilibrium energy distribution function, in the steady state for the irreversibly reacting Br2 in an argon system at 3500 K, is calculated. It is based upon 44 400 classical 3D trajectories, and uses the single uniform ensemble method [H. D. Kutz and G. Burns, J. Chem. Phys. 72, 3562 (1980)]. Although the raw data display a considerable scatter, they clearly indicate a depletion from the equilibrium distribution function over a wide energy range. A careful statistical study of the data is performed. It is found that their histograms can be described over the entire possible energy range by a simple analytical function with only one adjustable parameter. The best fitting procedure yields a surprisingly narrow goodness of fit. However, an apparent deviation of the fit from the data is observed in the energy region where the reaction channel opens. To that extent, this work sheds a new light on the nature of the steady state in an irreversible reaction.

  14. Numerical minimisation of Gutzwiller energy functionals

    Energy Technology Data Exchange (ETDEWEB)

    Buenemann, Joerg [Institut fuer Physik, BTU Cottbus, P.O. Box 101344, 03013 Cottbus (Germany); Gebhard, Florian; Schickling, Tobias [Fachbereich Physik, Philipps Universitaet, Renthof 6, 35032 Marburg (Germany); Weber, Werner [Theoretische Physik II, Technische Universitaet Dortmund, Otto-Hahn-Str. 4, 44227 Dortmund (Germany)

    2012-06-15

    We give a comprehensive introduction into an efficient numerical scheme for the minimisation of Gutzwiller energy functionals for multi-band Hubbard models. Our method covers all conceivable cases of Gutzwiller variational wave functions and has been used successfully in previous numerical studies. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Nuclear Energy Density Functional for KIDS

    CERN Document Server

    Gil, Hana; Hyun, Chang Ho; Park, Tae-Sun; Oh, Yongseok

    2016-01-01

    The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about the form of the functional. Our strategy is to first look at what we know, from independent considerations, about the analytical density dependence of the energy of nuclear matter and then, for practical applications, to obtain an appropriate density-dependent effective interaction by reverse engineering. In a previous work on homogeneous matter, we identified the most essential terms to include in our "KIDS" functional, named after the early-stage participating institutes. We now present first results for finite nuclei, namely the energies and radii of $^{16,28}$O, $^{40,60}$Ca.

  16. Functional materials for energy-efficient buildings

    Science.gov (United States)

    Ebert, H.-P.

    2015-08-01

    The substantial improving of the energy efficiency is essential to meet the ambitious energy goals of the EU. About 40% of the European energy consumption belongs to the building sector. Therefore the reduction of the energy demand of the existing building stock is one of the key measures to deliver a substantial contribution to reduce CO2-emissions of our society. Buildings of the future have to be efficient in respect to energy consumption for construction and operation. Current research activities are focused on the development of functional materials with outstanding thermal and optical properties to provide, for example, slim thermally superinsulated facades, highly integrated heat storage systems or adaptive building components. In this context it is important to consider buildings as entities which fulfill energy and comfort claims as well as aesthetic aspects of a sustainable architecture.

  17. Functional materials for energy-efficient buildings

    Directory of Open Access Journals (Sweden)

    Ebert H.-P

    2015-01-01

    Full Text Available The substantial improving of the energy efficiency is essential to meet the ambitious energy goals of the EU. About 40% of the European energy consumption belongs to the building sector. Therefore the reduction of the energy demand of the existing building stock is one of the key measures to deliver a substantial contribution to reduce CO2-emissions of our society. Buildings of the future have to be efficient in respect to energy consumption for construction and operation. Current research activities are focused on the development of functional materials with outstanding thermal and optical properties to provide, for example, slim thermally superinsulated facades, highly integrated heat storage systems or adaptive building components. In this context it is important to consider buildings as entities which fulfill energy and comfort claims as well as aesthetic aspects of a sustainable architecture.

  18. Solar wind-magnetosphere energy input functions

    Energy Technology Data Exchange (ETDEWEB)

    Bargatze, L.F.; McPherron, R.L.; Baker, D.N.

    1985-01-01

    A new formula for the solar wind-magnetosphere energy input parameter, P/sub i/, is sought by applying the constraints imposed by dimensional analysis. Applying these constraints yields a general equation for P/sub i/ which is equal to rho V/sup 3/l/sub CF//sup 2/F(M/sub A/,theta) where, rho V/sup 3/ is the solar wind kinetic energy density and l/sub CF//sup 2/ is the scale size of the magnetosphere's effective energy ''collection'' region. The function F which depends on M/sub A/, the Alfven Mach number, and on theta, the interplanetary magnetic field clock angle is included in the general equation for P/sub i/ in order to model the magnetohydrodynamic processes which are responsible for solar wind-magnetosphere energy transfer. By assuming the form of the function F, it is possible to further constrain the formula for P/sub i/. This is accomplished by using solar wind data, geomagnetic activity indices, and simple statistical methods. It is found that P/sub i/ is proportional to (rho V/sup 2/)/sup 1/6/VBG(theta) where, rho V/sup 2/ is the solar wind dynamic pressure and VBG(theta) is a rectified version of the solar wind motional electric field. Furthermore, it is found that G(theta), the gating function which modulates the energy input to the magnetosphere, is well represented by a ''leaky'' rectifier function such as sin/sup 4/(theta/2). This function allows for enhanced energy input when the interplanetary magnetic field is oriented southward. This function also allows for some energy input when the interplanetary magnetic field is oriented northward. 9 refs., 4 figs.

  19. Harvesting vibrational energy using material work functions.

    Science.gov (United States)

    Varpula, Aapo; Laakso, Sampo J; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika

    2014-10-28

    Vibration energy harvesters scavenge energy from mechanical vibrations to energise low power electronic devices. In this work, we report on vibration energy harvesting scheme based on the charging phenomenon occurring naturally between two bodies with different work functions. Such work function energy harvester (WFEH) is similar to electrostatic energy harvester with the fundamental distinction that neither external power supplies nor electrets are needed. A theoretical model and description of different operation modes of WFEHs are presented. The WFEH concept is tested with macroscopic experiments, which agree well with the model. The feasibility of miniaturizing WFEHs is shown by simulating a realistic MEMS device. The WFEH can be operated as a charge pump that pushes charge and energy into an energy storage element. We show that such an operation mode is highly desirable for applications and that it can be realised with either a charge shuttle or with switches. The WFEH is shown to give equal or better output power in comparison to traditional electrostatic harvesters. Our findings indicate that WFEH has great potential in energy harvesting applications.

  20. Harvesting Vibrational Energy Using Material Work Functions

    Science.gov (United States)

    Varpula, Aapo; Laakso, Sampo J.; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika

    2014-01-01

    Vibration energy harvesters scavenge energy from mechanical vibrations to energise low power electronic devices. In this work, we report on vibration energy harvesting scheme based on the charging phenomenon occurring naturally between two bodies with different work functions. Such work function energy harvester (WFEH) is similar to electrostatic energy harvester with the fundamental distinction that neither external power supplies nor electrets are needed. A theoretical model and description of different operation modes of WFEHs are presented. The WFEH concept is tested with macroscopic experiments, which agree well with the model. The feasibility of miniaturizing WFEHs is shown by simulating a realistic MEMS device. The WFEH can be operated as a charge pump that pushes charge and energy into an energy storage element. We show that such an operation mode is highly desirable for applications and that it can be realised with either a charge shuttle or with switches. The WFEH is shown to give equal or better output power in comparison to traditional electrostatic harvesters. Our findings indicate that WFEH has great potential in energy harvesting applications. PMID:25348004

  1. Energy harvesting with functional materials and microsystems

    CERN Document Server

    Bhaskaran, Madhu; Iniewski, Krzysztof

    2013-01-01

    For decades, people have searched for ways to harvest energy from natural sources. Lately, a desire to address the issue of global warming and climate change has popularized solar or photovoltaic technology, while piezoelectric technology is being developed to power handheld devices without batteries, and thermoelectric technology is being explored to convert wasted heat, such as in automobile engine combustion, into electricity. Featuring contributions from international researchers in both academics and industry, Energy Harvesting with Functional Materials and Microsystems explains the growi

  2. Neuroenergetics: How energy constraints shape brain function

    CERN Document Server

    CERN. Geneva

    2016-01-01

    The nervous system consumes a disproportionate fraction of the resting body’s energy production. In humans, the brain represents 2% of the body’s mass, yet it accounts for ~20% of the total oxygen consumption. Expansion in the size of the brain relative to the body and an increase in the number of connections between neurons during evolution underpin our cognitive powers and are responsible for our brains’ high metabolic rate. The molecules at the center of cellular energy metabolism also act as intercellular signals and constitute an important communication pathway, coordinating for instance the immune surveillance of the brain. Despite the significance of energy consumption in the nervous system, how energy constrains and shapes brain function is often under appreciated. I will illustrate the importance of brain energetics and metabolism with two examples from my recent work. First, I will show how the brain trades information for energy savings in the visual pathway. Indeed, a significant fraction ...

  3. Zeta Functions and the Casimir Energy

    CERN Document Server

    Blau, Steven K; Wipf, Andreas; 10.1016/0550-3213(88)90059-4

    2009-01-01

    We use zeta function techniques to give a finite definition for the Casimir energy of an arbitrary ultrastatic spacetime with or without boundaries. We find that the Casimir energy is intimately related to, but not identical to, the one-loop effective energy. We show that in general the Casimir energy depends on a normalization scale. This phenomenon has relevance to applications of the Casimir energy in bag models of QCD. Within the framework of Kaluza-Klein theories we discuss the one-loop corrections to the induced cosmological and Newton constants in terms of a Casimir like effect. We can calculate the dependence of these constants on the radius of the compact dimensions, without having to resort to detailed calculations.

  4. Analytic example of a free energy functional

    Science.gov (United States)

    Tutschka; Kahl

    2000-09-01

    We use the ideas of Percus for the construction of classical density functionals for two model interactions: simple hard spheres and adhesive hard spheres (AHSs). The required input, the properties of the uniform fluid, is taken from the analytic mean spherical solution for these two systems. For hard spheres we derive-via a bilinear decomposition of the direct correlation functions-a set of basis functions, which is the same as the one presented by Rosenfeld in his fundamental measure theory framework. For AHSs additional basis functions have to be considered to ensure the bilinear decomposition of the direct correlation functions; we present an expression for the free energy functional for the one-component case.

  5. Analysis of the Bogoliubov free energy functional

    DEFF Research Database (Denmark)

    Reuvers, Robin

    In this thesis, we analyse a variational reformulation of the Bogoliubov approximation that is used to describe weakly-interacting translationally-invariant Bose gases. For the resulting model, the `Bogoliubov free energy functional', we demonstrate existence of minimizers as well as the presence...

  6. Functional data analysis of sleeping energy expenditure

    Science.gov (United States)

    Adequate sleep is crucial during childhood for metabolic health, and physical and cognitive development. Inadequate sleep can disrupt metabolic homeostasis and alter sleeping energy expenditure (SEE). Functional data analysis methods were applied to SEE data to elucidate the population structure of ...

  7. Spin constraints on nuclear energy density functionals

    CERN Document Server

    Robledo, L M; Bertsch, G F

    2013-01-01

    The Gallagher-Moszkowski rule in the spectroscopy of odd-odd nuclei imposes a new spin constraint on the energy functionals for self-consistent mean field theory. The commonly used parameterization of the effective three-body interaction in the Gogny and Skyrme families of energy functionals is ill-suited to satisfy the spin constraint. In particular, the Gogny parameterization of the three-body interaction has the opposite spin dependence to that required by the observed spectra. The two-body part has a correct sign, but in combination the rule is violated as often as not. We conclude that a new functional form is needed for the effective three-body interaction that can take into better account the different spin-isospin channels of the interaction.

  8. Functional Carbon Materials for Electrochemical Energy Storage

    Science.gov (United States)

    Zhou, Huihui

    The ability to harvest and convert solar energy has been associated with the evolution of human civilization. The increasing consumption of fossil fuels since the industrial revolution, however, has brought to concerns in ecological deterioration and depletion of the fossil fuels. Facing these challenges, humankind is forced to seek for clean, sustainable and renewable energy resources, such as biofuels, hydraulic power, wind power, geothermal energy and other kinds of alternative energies. However, most alternative energy sources, generally in the form of electrical energy, could not be made available on a continuous basis. It is, therefore, essential to store such energy into chemical energy, which are portable and various applications. In this context, electrochemical energy-storage devices hold great promises towards this goal. The most common electrochemical energy-storage devices are electrochemical capacitors (ECs, also called supercapacitors) and batteries. In comparison to batteries, ECs posses high power density, high efficiency, long cycling life and low cost. ECs commonly utilize carbon as both (symmetric) or one of the electrodes (asymmetric), of which their performance is generally limited by the capacitance of the carbon electrodes. Therefore, developing better carbon materials with high energy density has been emerging as one the most essential challenges in the field. The primary objective of this dissertation is to design and synthesize functional carbon materials with high energy density at both aqueous and organic electrolyte systems. The energy density (E) of ECs are governed by E = CV 2/2, where C is the total capacitance and V is the voltage of the devices. Carbon electrodes with high capacitance and high working voltage should lead to high energy density. In the first part of this thesis, a new class of nanoporous carbons were synthesized for symmetric supercapacitors using aqueous Li2SO4 as the electrolyte. A unique precursor was adopted to

  9. Bosonic self-energy functional theory

    Science.gov (United States)

    Hügel, Dario; Werner, Philipp; Pollet, Lode; Strand, Hugo U. R.

    2016-11-01

    We derive the self-energy functional theory for bosonic lattice systems with broken U(1) symmetry by parametrizing the bosonic Baym-Kadanoff effective action in terms of one- and two-point self-energies. The formalism goes beyond other approximate methods such as the pseudoparticle variational cluster approximation, the cluster composite boson mapping, and the Bogoliubov+U theory. It simplifies to bosonic dynamical-mean-field theory when constraining to local fields, whereas when neglecting kinetic contributions of noncondensed bosons, it reduces to the static mean-field approximation. To benchmark the theory, we study the Bose-Hubbard model on the two- and three-dimensional cubic lattice, comparing with exact results from path integral quantum Monte Carlo. We also study the frustrated square lattice with next-nearest-neighbor hopping, which is beyond the reach of Monte Carlo simulations. A reference system comprising a single bosonic state, corresponding to three variational parameters, is sufficient to quantitatively describe phase boundaries and thermodynamical observables, while qualitatively capturing the spectral functions, as well as the enhancement of kinetic fluctuations in the frustrated case. On the basis of these findings, we propose self-energy functional theory as the omnibus framework for treating bosonic lattice models, in particular, in cases where path integral quantum Monte Carlo methods suffer from severe sign problems (e.g., in the presence of nontrivial gauge fields or frustration). Self-energy functional theory enables the construction of diagrammatically sound approximations that are quantitatively precise and controlled in the number of optimization parameters but nevertheless remain computable by modest means.

  10. A nonlinear kp-εp particle two-scale turbulence model and its application

    Institute of Scientific and Technical Information of China (English)

    Zhuoxiong Zeng; Zhuozhi Zeng; Yihua Xu

    2007-01-01

    A particle nonlinear two-scale Kp-εp turbulence model is proposed for simulating the anisotropic turbulent two-phase flow. The particle kinetic energy equation for two-scale fluctuation, particle energy transfer rate equation for large-scale fluctuation, and particle turbulent kinetic energy dissipation rate equation for small-scale fluctuation are deri-ved and closed. This model is used to simulate gas-particle flows in a sudden-expansion chamber. The simulation is com-pared with the experiment and with those obtained by using another two kinds of tow-phase turbulence model, such as the single-scale k-ε two-phase turbulence model and the particle two-scale second-order moment (USM) two-phase turbulence model. It is shown that the present model gives simulation in much better agreement with the experiment than the single-scale k-ε two-phase turbulence model does and is almost as good as the particle two-scale USM turbu-lence model.

  11. Multi-functional energy plantation; Multifunktionella bioenergiodlingar

    Energy Technology Data Exchange (ETDEWEB)

    Boerjesson, Paal [Lund Univ. (Sweden). Environmental and Energy Systems Studies; Berndes, Goeran; Fredriksson, Fredrik [Chalmers Univ. of Technology, Goeteborg (Sweden). Dept. of Physical Resource Theory; Kaaberger, Tomas [Ecotraffic, Goeteborg (Sweden)

    2002-02-01

    There exists a significant potential for utilising perennial energy plantations in protecting and restoring polluted water and land resources in Sweden. By optimising the design, location and management, several additional environmental services could be obtained which will increase the value of the energy plantations, thereby improving future market conditions for biomass. Multi-functional energy plantations (mainly Salix but also energy grass) can be divided into two categories, those designed for dedicated environmental services (e.g. vegetation filters for wastewater and sewage sludge treatment and shelter belts against soil erosion), and those generating more general benefits (e.g. soil carbon accumulation, increased soil fertility, cadmium removal and increased hunting potential). The practical potential of those two categories is estimated to be equivalent to up to 3% and more than 20% of the total Swedish arable land, respectively. The regional conditions of utilising multi-functional plantations vary, however, with the best possibilities in densely populated areas dominated by farmland. The economic value of multi-functional plantations is normally highest for those designed for dedicated environmental services. Purification of wastewater has the highest value, which could exceed the production cost in conventional Salix plantations, followed by treatment of polluted drainage water in vegetation filters and buffer zones (equivalent to more than half of the production cost), recirculation of sewage sludge (around half of the production cost), erosion control (around one fourth) and increased hunting potential (up to 15% of the production cost). The value of increased hunting potential varies due to nearness to larger cities and in which part of Sweden the plantation is located. The economic value of cadmium removal and increased soil fertility is equivalent to a few percent of the production cost, but the value of cadmium removal might increase in the

  12. Analysis of the Bogoliubov free energy functional

    DEFF Research Database (Denmark)

    Reuvers, Robin

    In this thesis, we analyse a variational reformulation of the Bogoliubov approximation that is used to describe weakly-interacting translationally-invariant Bose gases. For the resulting model, the `Bogoliubov free energy functional', we demonstrate existence of minimizers as well as the presence...... of a phase transition to Bose{Einstein condensation, and establish the phase diagram. We also give a calculation of the critical temperature assuming the gas is dilute, and nd that it agrees with earlier numerical studies. The thesis contains an introduction, a physical review paper outlining the main...

  13. Two-Scale Analysis of Honeycombs Indented by Flat Punch

    Science.gov (United States)

    Asada, Takashi; Tanaka, Yuji; Ohno, Nobutada

    The fully implicit incremental homogenization scheme developed by Asada and Ohno (2007) for elastoplastic periodic solids is applied to two-scale analysis of honeycomb blocks subjected to flat punch indentation. To this end, the scheme is rebuilt by introducing half unit cells based on the point-symmetric distributions of stress and strain in unit cells, so that analysis domains in unit cells are reduced by half. Then, by assuming the zigzag and armchair types of cell-arrangements, the two-scale analysis of honeycomb blocks is performed. The corresponding full-scale finite element analysis is also performed to reveal the cell-arrangement dependence of cell deformation in the honeycomb blocks. It is shown that the two-scale analysis is macroscopically successful in spite of microscopic limitations.

  14. The quasi-Gaussian entropy theory : Free energy calculations based on the potential energy distribution function

    NARCIS (Netherlands)

    Amadei, A; Apol, MEF; DiNola, A; Berendsen, HJC

    1996-01-01

    A new theory is presented for calculating the Helmholtz free energy based on the potential energy distribution function. The usual expressions of free energy, internal energy and entropy involving the partition function are rephrased in terms of the potential energy distribution function, which must

  15. The quasi-Gaussian entropy theory : Free energy calculations based on the potential energy distribution function

    NARCIS (Netherlands)

    Amadei, A; Apol, MEF; DiNola, A; Berendsen, HJC

    1996-01-01

    A new theory is presented for calculating the Helmholtz free energy based on the potential energy distribution function. The usual expressions of free energy, internal energy and entropy involving the partition function are rephrased in terms of the potential energy distribution function, which must

  16. Functional materials discovery using energy-structure-function maps

    Science.gov (United States)

    Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A.; Chong, Samantha Y.; Slater, Benjamin J.; McMahon, David P.; Bonillo, Baltasar; Stackhouse, Chloe J.; Stephenson, Andrew; Kane, Christopher M.; Clowes, Rob; Hasell, Tom; Cooper, Andrew I.; Day, Graeme M.

    2017-03-01

    Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

  17. ENERGY-LOSS FUNCTIONS DERIVED FROM REELS SPECTRA FOR ALUMINUM

    Institute of Scientific and Technical Information of China (English)

    Z.M. Zhang; Z.J. Ding; H.M. Li; K. Salma; X. Sun; R. Shimizu; T. Koshikawa; K. Goto

    2005-01-01

    The effective energy loss functions for Al have been derived from differential inverse inelastic mean free path based on the extended Landau approach. It has been revealed that the effective energy loss function is very close in value to the theoretical surface energy loss function in the lower energy loss region but gradually approaches the theoretical bulk energy loss function in the higher energy loss region. Moreover, the intensity corresponding to surface excitation in effective energy loss functions decreases with the increase of primary electron energy. These facts show that the present effective energy loss function describes not only surface excitation but also bulk excitation. At last, REELS spectra simulated by Monte Carlo method based on use of the effective energy loss functions has reproduced the experimental REELS spectra with considerable success.

  18. Two-Scale Convergence of Unsteady Stokes Type Equations

    CERN Document Server

    Signing, Lazarus

    2011-01-01

    In this paper we study the homogenization of unsteady Stokes type equations in the periodic setting. The usual Laplace operator involved in the classical Stokes equations is here replaced by a linear elliptic differential operator of divergence form with periodically oscillating coefficients. Our mean tool is the well known two-scale convergence method.

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

    Science.gov (United States)

    Elfwing, Stefan; Uchibe, Eiji; Doya, Kenji

    2016-12-01

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

  20. 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.

  1. Building a Universal Nuclear Energy Density Functional

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe A. [Michigan State University; 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.

  2. Saturated versus non-saturated two-scales permeability

    Science.gov (United States)

    Lopez, Elena; Ammar, Amine; Abisset-Chavanne, Emmanuelle; Binetruy, Christophe; Chinesta, Francisco

    2016-10-01

    A crucial step in many composites manufacturing processes is the impregnation of fibrous medium with the resin. The fundamental property needed to quantify the flow is the permeability of the fibrous medium. Process models require the permeability as input data to predict flow patterns and pressure fields. Efficient numerical techniques are needed to solve homogenization problems with geometrical data coming from high-resolution images, involving two-scales and linear fluids. Within this frame-work, this work addresses the question of how to compute the macroscopic permeability from a microscopic description consisting of a viscous fluid flow model defined in a two-scale porous medium, considering the saturated and unsaturated cases.

  3. Density functional resonance theory: complex density functions, convergence, orbital energies, and functionals.

    Science.gov (United States)

    Whitenack, Daniel L; Wasserman, Adam

    2012-04-28

    Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's threshold energy, and the function's local oscillatory behavior is connected with preferential directions of electron decay. Practical considerations for implementation of the theory are addressed including sensitivity to the complex-scaling parameter, θ. In Kohn-Sham DFRT, it is shown that almost all θ-dependence in the calculated energies and lifetimes can be extinguished via use of a proper basis set or fine grid. The highest occupied Kohn-Sham orbital energy and lifetime are related to physical affinity and width, and the threshold energy of the Kohn-Sham system is shown to be equal to the threshold energy of the interacting system shifted by a well-defined functional. Finally, various complex-scaling conditions are derived which relate the functionals of ground-state DFT to those of DFRT via proper scaling factors and a non-Hermitian coupling-constant system.

  4. Energy density functional for nuclei and neutron stars

    CERN Document Server

    Erler, J; Nazarewicz, W; Rafalski, M; Reinhard, P -G

    2012-01-01

    We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals -- a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties -- are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. The new functional TOV-min yields results for nuclear bulk properties (energy, r.m.s. radius, diffraction radius, surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When c...

  5. New angles on energy correlation functions

    Science.gov (United States)

    Moult, Ian; Necib, Lina; Thaler, Jesse

    2016-12-01

    Jet substructure observables, designed to identify specific features within jets, play an essential role at the Large Hadron Collider (LHC), both for searching for signals beyond the Standard Model and for testing QCD in extreme phase space regions. In this paper, we systematically study the structure of infrared and collinear safe substructure observables, defining a generalization of the energy correlation functions to probe n-particle correlations within a jet. These generalized correlators provide a flexible basis for constructing new substructure observables optimized for specific purposes. Focusing on three major targets of the jet substructure community — boosted top tagging, boosted W/Z/H tagging, and quark/gluon discrimination — we use power-counting techniques to identify three new series of powerful discriminants: M i , N i , and U i . The M i series is designed for use on groomed jets, providing a novel example of observables with improved discrimination power after the removal of soft radiation. The N i series behave parametrically like the N -subjettiness ratio observables, but are defined without respect to subjet axes, exhibiting improved behavior in the unresolved limit. Finally, the U i series improves quark/gluon discrimination by using higher-point correlators to simultaneously probe multiple emissions within a jet. Taken together, these observables broaden the scope for jet substructure studies at the LHC.

  6. New Angles on Energy Correlation Functions

    CERN Document Server

    Moult, Ian; Thaler, Jesse

    2016-01-01

    Jet substructure observables, designed to identify specific features within jets, play an essential role at the Large Hadron Collider (LHC), both for searching for signals beyond the Standard Model and for testing QCD in extreme phase space regions. In this paper, we systematically study the structure of infrared and collinear safe substructure observables, defining a generalization of the energy correlation functions to probe $n$-particle correlations within a jet. These generalized correlators provide a flexible basis for constructing new substructure observables optimized for specific purposes. Focusing on three major targets of the jet substructure community---boosted top tagging, boosted $W/Z/H$ tagging, and quark/gluon discrimination---we use power-counting techniques to identify three new series of powerful discriminants: $M_i$, $N_i$, and $U_i$. The $M_i$ series is designed for use on groomed jets, providing a novel example of observables with improved discrimination power after the removal of soft ra...

  7. Surface energy and work function of the light actinides

    DEFF Research Database (Denmark)

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

    1994-01-01

    We have calculated the surface energy and work function of the light actinides Fr, Ra, Ac, Th, Pa, U, Np, and Pu by means of a Green's-function technique based on the linear-muffin-tin-orbitals method within the tight-binding representation. In these calculations we apply an energy functional which...

  8. Two-scale Modelling of material degradation and failure

    Science.gov (United States)

    Aliabadi, Ferri M. H.

    2016-08-01

    It is widely recognized that macroscopic material properties depend on the features of the microstructure. The understanding of the links between microscopic and macroscopic material properties, main topic of Micromechanics, is of relevant technological interest, as it may enable deep understanding of the mechanisms governing materials degradation and failure. Polycrystalline materials are used in many engineering applications. Their microstructure is determined by distribution, size, morphology, anisotropy and orientation of the crystals [1]. At temperature below 0.3-0.5 Tmelting there are no ductile or creep mechanisms and two are the main failure patterns: intergranular, where the damage follows the grain boundaries and transgranular where instead the damage goes through the grain by splitting it into two parts. In this talk a two-scale approach to degradation and failure in polycrystalline materials will be presented. The formulation involves the engineering component level (macro-scale) and the material grain level (micro-scale). The macro-continuum is modelled using two- and three-dimensional boundary element formulation in which the presence of damage is formulated through an initial stress approach to account for the local softening in the neighborhood of points experiencing degradation at the micro-scale. The microscopic degradation is explicitly modelled by associating Representative Volume Elements (RVEs) to relevant points of the macro continuum, for representing the polycrystalline microstructure in the neighbourhood of the selected points. A grainboundary formulation is used to simulate intergranular/transgranular degradation and failure in the microstructure, whose morphology is generated using the Voronoi tessellations. Intergranular/transgranular degradation and failure are modeled through cohesive and frictional contact laws. To couple the two scales, macro-strains are transferred to the RVEs as periodic boundary conditions, while overall macro

  9. Quasi-potential and Two-Scale Large Deviation Theory for Gillespie Dynamics

    KAUST Repository

    Li, Tiejun

    2016-01-07

    The construction of energy landscape for bio-dynamics is attracting more and more attention recent years. In this talk, I will introduce the strategy to construct the landscape from the connection to rare events, which relies on the large deviation theory for Gillespie-type jump dynamics. In the application to a typical genetic switching model, the two-scale large deviation theory is developed to take into account the fast switching of DNA states. The comparison with other proposals are also discussed. We demonstrate different diffusive limits arise when considering different regimes for genetic translation and switching processes.

  10. Electroweak Splitting Functions and High Energy Showering

    CERN Document Server

    Chen, Junmou; Tweedie, Brock

    2016-01-01

    We derive the electroweak (EW) collinear splitting functions for the Standard Model, including the massive fermions, gauge bosons and the Higgs boson. We first present the splitting functions in the limit of unbroken SU(2)xU(1) and discuss their general features in the collinear and soft-collinear regimes. We then systematically incorporate EW symmetry breaking (EWSB), which leads to the emergence of additional "ultra-collinear" splitting phenomena and naive violations of the Goldstone-boson Equivalence Theorem. We suggest a particularly convenient choice of non-covariant gauge (dubbed "Goldstone Equivalence Gauge") that disentangles the effects of Goldstone bosons and gauge fields in the presence of EWSB, and allows trivial book-keeping of leading power corrections in the VEV. We implement a comprehensive, practical EW showering scheme based on these splitting functions using a Sudakov evolution formalism. Novel features in the implementation include a complete accounting of ultra-collinear effects, matching...

  11. Energy Density Functional for Nuclei and Neutron Stars

    Energy Technology Data Exchange (ETDEWEB)

    Erler, J. [UTK/ORNL/German Cancer Research Center-Heidelberg; Horowitz, C. J. [UTK/ORNL/Indiana University; Nazarewicz, Witold [UTK/ORNL/University of Warsaw; Rafalski, M. [UTK/ORNL; Reinhard, P.-G. [Universitat Erlangen, Germany

    2013-01-01

    Background: Recent observational data on neutron star masses and radii provide stringent constraints on the equation of state of neutron rich matter [ Annu. Rev. Nucl. Part. Sci. 62 485 (2012)]. Purpose: We aim to develop a nuclear energy density functional that can be simultaneously applied to finite nuclei and neutron stars. Methods: We use the self-consistent nuclear density functional theory (DFT) with Skyrme energy density functionals and covariance analysis to assess correlations between observables for finite nuclei and neutron stars. In a first step two energy functionals a high density energy functional giving reasonable neutron properties, and a low density functional fitted to nuclear properties are matched. In a second step, we optimize a new functional using exactly the same protocol as in earlier studies pertaining to nuclei but now including neutron star data. This allows direct comparisons of performance of the new functional relative to the standard one. Results: The new functional TOV-min yields results for nuclear bulk properties (energy, rms radius, diffraction radius, and surface thickness) that are of the same quality as those obtained with the established Skyrme functionals, including SV-min. When comparing SV-min and TOV-min, isoscalar nuclear matter indicators vary slightly while isovector properties are changed considerably. We discuss neutron skins, dipole polarizability, separation energies of the heaviest elements, and proton and neutron drip lines. We confirm a correlation between the neutron skin of 208Pb and the neutron star radius. Conclusions: We demonstrate that standard energy density functionals optimized to nuclear data do not carry information on the expected maximum neutron star mass, and that predictions can only be made within an extremely broad uncertainty band. For atomic nuclei, the new functional TOV-min performs at least as well as the standard nuclear functionals, but it also reproduces expected neutron star data

  12. Functional derivative of the kinetic energy functional for spherically symmetric systems.

    Science.gov (United States)

    Nagy, Á

    2011-07-28

    Ensemble non-interacting kinetic energy functional is constructed for spherically symmetric systems. The differential virial theorem is derived for the ensemble. A first-order differential equation for the functional derivative of the ensemble non-interacting kinetic energy functional and the ensemble Pauli potential is presented. This equation can be solved and a special case of the solution provides the original non-interacting kinetic energy of the density functional theory.

  13. Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals

    OpenAIRE

    Hamilton, I. P.; Mosna, Ricardo A.; Site, L. Delle

    2006-01-01

    We employ a recently formulated dequantization procedure to obtain an exact expression for the kinetic energy which is applicable to all kinetic-energy functionals. We express the kinetic energy of an N-electron system as the sum of an N-electron classical kinetic energy and an N-electron purely quantum kinetic energy arising from the quantum fluctuations that turn the classical momentum into the quantum momentum. This leads to an interesting analogy with Nelson's stochastic approach to quant...

  14. Advanced Functional Materials for Energy Related Applications

    Science.gov (United States)

    Sasan, Koroush

    The current global heavy dependency on fossil fuels gives rise to two critical problems: I) fossil fuels will be depleted in the near future; II) the release of green house gas CO2 generated by the combustion of fossil fuels contributes to global warming. To potentially address both problems, this dissertation documents three primary areas of investigation related to the development of alternative energy sources: electrocatalysts for fuel cells, photocatalysts for hydrogen generation, and photoreduction catalysts for converting CO2 to CH4. Fuel cells could be a promising source of alternative energy. Decreasing the cost and improving the durability and power density of Pt/C as a catalyst for reducing oxygen are major challenges for developing fuel cells. To address these concerns, we have synthesized a Nitrogen-Sulfur-Iron-doped porous carbon material. Our results indicate that the synthesized catalyst exhibits not only higher current density and stability but also higher tolerance to crossover chemicals than the commercial Pt/C catalyst. More importantly, the synthetic method is simple and inexpensive. Using photocatalysts and solar energy is another potential alternative solution for energy demand. We have synthesized a new biomimetic heterogeneous photocatalyst through the incorporation of homogeneous complex 1 [(i-SCH 2)2NC(O)C5H4N]-Fe2(CO) 6] into the highly robust zirconium-porphyrin based metal-organic framework (ZrPF). As photosensitizer ZrPF absorbs the visible light and produces photoexcited electrons that can be transferred through axial covalent bond to di-nuclear complex 1 for hydrogen generation. Additionally, we have studied the photoreduction of CO2 to CH4 using self-doped TiO2 (Ti+3@TiO 2) as photocatalytic materials. The incorporation of Ti3+ into TiO2 structures narrows the band gap, leading to significantly increased photocatalytic activity for the reduction of CO2 into renewable hydrocarbon fuel in the presence of water vapor under visible

  15. Energy Transfer and a Recurring Mathematical Function

    Science.gov (United States)

    Atkin, Keith

    2013-01-01

    This paper extends the interesting work of a previous contributor concerning the analogies between physical phenomena such as mechanical collisions and the transfer of power in an electric circuit. Emphasis is placed on a mathematical function linking these different areas of physics. This unifying principle is seen as an exciting opportunity to…

  16. Energy Transfer and a Recurring Mathematical Function

    Science.gov (United States)

    Atkin, Keith

    2013-01-01

    This paper extends the interesting work of a previous contributor concerning the analogies between physical phenomena such as mechanical collisions and the transfer of power in an electric circuit. Emphasis is placed on a mathematical function linking these different areas of physics. This unifying principle is seen as an exciting opportunity to…

  17. Two-scale analysis of solar magnetic helicity

    CERN Document Server

    Brandenburg, Axel; Singh, Nishant K

    2016-01-01

    We develop a two-scale formalism to determine global magnetic helicity spectra in systems where the local magnetic helicity has opposite signs on both sides of the equator, giving rise to cancelation with conventional methods. We verify this approach using first synthetic one-dimensional magnetic field and then two-dimensional slices from a three-dimensional alpha effect-type dynamo-generated magnetic field with forced turbulence of opposite helicity above and below the midplane of the domain. We then apply this formalism to global solar synoptic vector magnetograms. To improve the statistics, data from three consecutive Carrington rotations (2161--2163) are combined into a single map. We find that the spectral magnetic helicity representative of the northern hemisphere is negative at all wavenumbers and peaks at ~0.06 Mm^{-1} (scales around 100 Mm). There is no evidence of bihelical magnetic fields that are found in three-dimensional turbulence simulations of helicity-driven alpha effect-type turbulent dynam...

  18. Energy Dependence of String Fragmentation Function and φ Meson Production

    Institute of Scientific and Technical Information of China (English)

    SA Ben-Hao; CAI Xu; Chinorat Kobdaj; WANG Zhong-Qi; YAN Yu-Peng; ZHOU Dai-Mei

    2004-01-01

    The φ meson productions in A u+A u and/or P b+Pb collisions at AGS, SPS, RHIC, and LHC energies have been studied systematically with a hadron and string cascade model LUCIAE.After considering the energy dependence of the model parameter α in string fragmentation function and adjusting it to the experimental data of charged multiplicity to a certain extent, the model predictions for φ meson yield, rapidity, and transverse mass distributions are compatible with the experimental data at AGS, SPS and RHIC energies. A calculation for Pb+Pb collisions at LHC energy is given as well. The obtained fractional variable in string fragmentation function shows a saturation in energy dependence. It is discussed that the saturation of fractional variable in string fragmentation function might be a qualitative representation of the energy dependence of nuclear transparency.

  19. A universal equation for calculating the energy gradient function in the energy gradient theory

    CERN Document Server

    Dou, Hua-Shu

    2016-01-01

    The relationship for the energy variation, work done, and energy dissipation in unit volumetric fluid of incompressible flow is derived. A universal equation for calculating the energy gradient function is presented for situations where both pressure driven flow and shear driven flow are present simultaneously.

  20. Zeta-function approach to Casimir energy with singular potentials

    CERN Document Server

    Khusnutdinov, N R

    2006-01-01

    In the framework of zeta-function approach the Casimir energy for three simple model system: single delta potential, step function potential and three delta potentials is analyzed. It is shown that the energy contains contributions which are peculiar to the potentials. It is suggested to renormalize the energy using the condition that the energy of infinitely separated potentials is zero which corresponds to subtraction all terms of asymptotic expansion of zeta-function. The energy obtained in this way obeys all physically reasonable conditions. It is finite in the Dirichlet limit and it may be attractive or repulsive depending on the strength of potential. The effective action is calculated and it is shown that the surface contribution appears. The renormalization of the effective action is discussed.

  1. A Cellular Perspective on Brain Energy Metabolism and Functional Imaging

    KAUST Repository

    Magistretti, Pierre J.

    2015-05-01

    The energy demands of the brain are high: they account for at least 20% of the body\\'s energy consumption. Evolutionary studies indicate that the emergence of higher cognitive functions in humans is associated with an increased glucose utilization and expression of energy metabolism genes. Functional brain imaging techniques such as fMRI and PET, which are widely used in human neuroscience studies, detect signals that monitor energy delivery and use in register with neuronal activity. Recent technological advances in metabolic studies with cellular resolution have afforded decisive insights into the understanding of the cellular and molecular bases of the coupling between neuronal activity and energy metabolism and pointat a key role of neuron-astrocyte metabolic interactions. This article reviews some of the most salient features emerging from recent studies and aims at providing an integration of brain energy metabolism across resolution scales. © 2015 Elsevier Inc.

  2. Energy-ratio function for center-of-gravity feedback.

    Science.gov (United States)

    Fang, T.-T.

    1972-01-01

    An energy-ratio function is introduced which greatly facilitates analysis and signal design for center-of-gravity feedback communication schemes. Using this function, we show that center-of-gravity feedback using regular-simplex signals achieves Shannon's lower bound on average energy per transmission for zero error probability if M, the number of messages, is 3, 4, or 5 and there is no constraint on system bandwidth.

  3. Energy Management and Control System: Desired Capabilities and Functionality

    Energy Technology Data Exchange (ETDEWEB)

    Hatley, Darrel D.; Meador, Richard J.; Katipamula, Srinivas; Brambley, Michael R.; Wouden, Carl

    2005-04-29

    This document discusses functions and capabilities of a typical building/facility energy management and control systems (EMCS). The overall intent is to provide a building operator, manager or engineer with basic background information and recommended functions, capabilities, and good/best practices that will enable the control systems to be fully utilized/optimized, resulting in improved building occupant quality of life and more reliable, energy efficient facilities.

  4. Dark energy and normalization of the cosmological wave function

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Peng [Sun Yat-Sen University, School of Astronomy and Space Science, Guangzhou (China); Huang, Yue; Li, Nan [Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China); Kavli Institute for Theoretical Physics China, Chinese Academy of Sciences, Beijing (China); Li, Miao [Sun Yat-Sen University, School of Astronomy and Space Science, Guangzhou (China); Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China)

    2016-08-15

    Dark energy is investigated from the perspective of quantum cosmology. It is found that, together with an appropriate normal ordering factor q, only when there is dark energy can the cosmological wave function be normalized. This interesting observation may require further attention. (orig.)

  5. Significance of a Recurring Function in Energy Transfer

    Science.gov (United States)

    Mishra, Subodha

    2017-01-01

    The appearance of a unique function in the energy transfer from one system to the other in different physical situations such as electrical, mechanical, optical, and quantum mechanical processes is established in this work. Though the laws governing the energy transformation and its transfer from system to system are well known, here we notice a…

  6. Surface energy and work function of elemental metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1992-01-01

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

  7. Energy equation, the dissipation function and the Euler turbine equation

    Energy Technology Data Exchange (ETDEWEB)

    Mobarak, A. (Cairo Univ. (Egypt). Faculty of Engineering)

    1978-01-01

    The derivation of the energy equation for a rotating frame of coordinates is presented. The link between the thermodynamics and the fluid dynamics of viscous flow and which is generally given by the dissipation function is discussed in more detail. This work shows, that the published definition of the dissipation function is an improper one, and leads in connection with the energy equation to contradictory results when considering the principle of energy conservation. Further, the Euler turbine equation is discussed, and it is shown that the present form is only valid, if the flow condition in the rotor (the relative system) is steady.

  8. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

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

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the low...

  9. Evaluation of NEB energy markets and supply monitoring function

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-09-01

    Canada's National Energy Board regulates the exports of oil, natural gas, natural gas liquids and electricity. It also regulates the construction, operation and tolls of international and interprovincial pipelines and power lines. It also monitors energy supply and market developments in Canada. The Board commissioned an evaluation of the monitoring function to ensure the effectiveness and efficiency of the monitoring activities, to identify gaps in these activities and to propose recommendations. The objectives of the monitoring mandate are to provide Canadians with information regarding Canadian energy markets, energy supply and demand, and to ensure that exports of natural gas, oil, natural gas liquids and electricity do not occur at the detriment of Canadian energy users. The Board ensures that Canadians have access to domestically produced energy on terms that are as favourable as those available to export buyers. The following recommendations were proposed to improve the monitoring of energy markets and supply: (1) increase focus and analysis on the functioning of gas (first priority) and other commodity markets, (2) increase emphasis on forward-looking market analysis and issue identification, (3) demonstrate continued leadership by encouraging public dialogue on a wide range of energy market issues, (4) improve communication and increase visibility of the NEB within the stakeholder community, (5) build on knowledge management and organizational learning capabilities, (6) improve communication and sharing of information between the Applications and Commodities Business Units, and (7) enhance organizational effectiveness of the Commodities Business Unit. figs.

  10. Functionalization of graphene for efficient energy conversion and storage.

    Science.gov (United States)

    Dai, Liming

    2013-01-15

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

  11. Sloppy nuclear energy density functionals: effective model reduction

    CERN Document Server

    Niksic, Tamara

    2016-01-01

    Concepts from information geometry are used to analyse parameter sensitivity for a nuclear energy density functional, representative of a class of semi-empirical functionals that start from a microscopically motivated ansatz for the density dependence of the energy of a system of protons and neutrons. It is shown that such functionals are sloppy, characterized by an exponential range of sensitivity to parameter variations. Responsive to only a few stiff parameter combinations, they exhibit an exponential decrease of sensitivity to variations of the remaining soft parameters. By interpreting the space of model predictions as a manifold embedded in the data space, with the parameters of the functional as coordinates on the manifold, it is also shown that the exponential distribution of model manifold widths corresponds to the distribution of parameter sensitivity. Using the Manifold Boundary Approximation Method, we illustrate how to systematically construct effective nuclear density functionals of successively...

  12. Significance of a Recurring Function in Energy Transfer

    Science.gov (United States)

    Mishra, Subodha

    2017-05-01

    The appearance of a unique function in the energy transfer from one system to the other in different physical situations such as electrical, mechanical, optical, and quantum mechanical processes is established in this work. Though the laws governing the energy transformation and its transfer from system to system are well known, here we notice a unity in diversity; a unique function appears in various cases of energy transfer whether it is a classical or a quantum mechanical process. We consider four examples, well known in elementary physics, from the fields of electricity, mechanics, optics, and quantum mechanics. We find that this unique function is in fact the transfer function corresponding to all these physical situations, and the interesting and intriguing finding is that the inverse Laplace transform of this transfer function, which is the impulse-response function of the systems when multiplied by a factor of -½, is the solution of a linear differential equation for an "instantly forced critically damped harmonic oscillator." It is important to note that though the physical phenomena considered are quite distinct, the underlying process in the language of impulse-response of the system in the time domain is a unique one. To the best of our knowledge we have not seen anywhere the above analysis of determining the unique function or its description as a transfer function in literature.

  13. Nuclear Energy Density Functionals: What do we really know?

    CERN Document Server

    Bulgac, Aurel; Jin, Shi

    2015-01-01

    We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\\"acker mass formula, while also describing density structures (charge radii, neutron skins etc.) and time-dependent phenomena (induced fission, giant resonances, low energy nuclear collisions, etc.). The 4 significant parameters are necessary to describe bulk nuclear properties (binding energies and charge radii); an additional 2 to 3 parameters have little influence on the bulk nuclear properties, but allow independent control of the density dependence of the symmetry energy and isovector excitations, in particular the Thomas-Reiche-Kuhn sum rule. This Hohenberg-Kohn-style of density functional theory successfully realizes Weizs\\"acker's ideas and provides a computationally tractable model for a variety of static nuclear properties and dynamics, from finite nuclei to neutron stars, where...

  14. Teaching Potential Energy Functions and Stability with Slap Bracelets

    Science.gov (United States)

    Van Hook, Stephen J.

    2005-10-01

    The slap bracelet, an inexpensive child's toy, makes it easy to engage students in hands-on exploration of potential energy curves as well as of stable, unstable, and meta-stable states. Rather than just observing the teacher performing a demonstration, the students can manipulate the equipment themselves and make their own observations, which are then pooled to focus a class discussion on potential energy functions and stability.

  15. Core level binding energies of functionalized and defective graphene.

    Science.gov (United States)

    Susi, Toma; Kaukonen, Markus; Havu, Paula; Ljungberg, Mathias P; Ayala, Paola; Kauppinen, Esko I

    2014-01-01

    X-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology. XPS is particularly useful for characterizing nanostructures such as carbon nanomaterials due to their reduced dimensionality. In order to assign the measured binding energies to specific bonding environments, reference energy values need to be known. Experimental measurements of the core level signals of the elements present in novel materials such as graphene have often been compared to values measured for molecules, or calculated for finite clusters. Here we have calculated core level binding energies for variously functionalized or defected graphene by delta Kohn-Sham total energy differences in the real-space grid-based projector-augmented wave density functional theory code (GPAW). To accurately model extended systems, we applied periodic boundary conditions in large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane-like hydrogenation, and epoxide, hydroxide and carboxylic functional groups. In all cases, we considered binding energy contributions arising from carbon atoms up to the third nearest neighbor from the functional group, and plotted C 1s line shapes by using experimentally realistic broadenings. Furthermore, we simulated the simplest atomic defects, namely single and double vacancies and the Stone-Thrower-Wales defect. Finally, we studied modifications of a reactive single vacancy with O and H functionalities, and compared the calculated values to data found in the literature.

  16. Measurement of the Electron Structure Function at LEP energies

    CERN Document Server

    Abdallah, J; Adam, W; Adzic, P; Albrecht, T; Alemany-Fernandez, R; Allmendinger, T; Allport, P P; Amaldi, U; Amapane, N; Amato, S; Anashkin, E; Andreazza, A; Andringa, S; Anjos, N; Antilogus, P; Apel, W-D; Arnoud, Y; Ask, S; Asman, B; Augustin, J E; Augustinus, A; Baillon, P; Ballestrero, A; Bambade, P; Barbier, R; Bardin, D; Barker, G J; Baroncelli, A; Battaglia, M; Baubillier, M; Becks, K-H; Begalli, M; Behrmann, A; Ben-Haim, E; Benekos, N; Benvenuti, A; Berat, C; Berggren, M; Bertrand, D; Besancon, M; Besson, N; Bloch, D; Blom, M; Bluj, M; Bonesini, M; Boonekamp, M; Booth, P S L; Borisov, G; Botner, O; Bouquet, B; Bowcock, T J V; Boyko, I; Bracko, M; Brenner, R; Brodet, E; Bruckman, P; Brunet, J M; Buschbeck, B; Buschmann, P; Calvi, M; Camporesi, T; Canale, V; Carena, F; Castro, N; Cavallo, F; Chapkin, M; Charpentier, Ph; Checchia, P; Chierici, R; Chliapnikov, P; Chudoba, J; Chung, S U; Cieslik, K; Collins, P; Contri, R; Cosme, G; Cossutti, F; Costa, M J; Crennell, D; Cuevas, J; D'Hondt, J; da Silva, T; Da Silva, W; Della Ricca, G; De Angelis, A; De Boer, W; De Clercq, C; De Lotto, B; De Maria, N; De Min, A; de Paula, L; Di Ciaccio, L; Di Simone, A; Doroba, K; Drees, J; Eigen, G; Ekelof, T; Ellert, M; Elsing, M; Espirito Santo, M C; Fanourakis, G; Fassouliotis, D; Feindt, M; Fernandez, J; Ferrer, A; Ferro, F; Flagmeyer, U; Foeth, H; Fokitis, E; Fulda-Quenzer, F; Fuster, J; Gandelman, M; Garcia, C; Gavillet, Ph; Gazis, E; Gokieli, R; Golob, B; Gomez-Ceballos, G; Goncalves, P; Graziani, E; Grosdidier, G; Grzelak, K; Guy, J; Haag, C; Hallgren, A; Hamacher, K; Hamilton, K; Haug, S; Hauler, F; Hedberg, V; Hennecke, M; Hoffman, J; Holmgren, S-O; Holt, P J; Houlden, M A; Jackson, J N; Jarlskog, G; Jarry, P; Jeans, D; Johansson, E K; Jonsson, P; Joram, C; Jungermann, L; Kapusta, F; Katsanevas, S; Katsoufis, E; Kernel, G; Kersevan, B P; Kerzel, U; King, B T; Kjaer, N J; Kluit, P; Kokkinias, P; Kourkoumelis, C; Kouznetsov, O; Krumstein, Z; Kucharczyk, M; Lamsa, J; Leder, G; Ledroit, F; Leinonen, L; Leitner, R; Lemonne, J; Lepeltier, V; Lesiak, T; Liebig, W; Liko, D; Lipniacka, A; Lopes, J H; Lopez, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J; Malek, A; Maltezos, S; Mandl, F; Marco, J; Marco, R; Marechal, B; Margoni, M; Marin, J-C; Mariotti, C; Markou, A; Martinez-Rivero, C; Masik, J; Mastroyiannopoulos, N; Matorras, F; Matteuzzi, C; Mazzucato, F; Mazzucato, M; Mc Nulty, R; Meroni, C; Migliore, E; Mitaroff, W; Mjoernmark, U; Moa, T; Moch, M; Moenig, K; Monge, R; Montenegro, J; Moraes, D; Moreno, S; Morettini, P; Mueller, U; Muenich, K; Mulders, M; Mundim, L; Murray, W; Muryn, B; Myatt, G; Myklebust, T; Nassiakou, M; Navarria, F; Nawrocki, K; Nemecek, S; Nicolaidou, R; Nikolenko, M; Oblakowska-Mucha, A; Obraztsov, V; Olshevski, A; Onofre, A; Orava, R; Osterberg, K; Ouraou, A; Oyanguren, A; Paganoni, M; Paiano, S; Palacios, J P; Palka, H; Papadopoulou, Th D; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Passon, O; Peralta, L; Perepelitsa, V; Perrotta, A; Petrolini, A; Piedra, J; Pieri, L; Pierre, F; Pimenta, M; Piotto, E; Podobnik, T; Poireau, V; Pol, M E; Polok, G; Pozdniakov, V; Pukhaeva, N; Pullia, A; Radojicic, D; Rebecchi, P; Rehn, J; Reid, D; Reinhardt, R; Renton, P; Richard, F; Ridky, J; Rivero, M; Rodriguez, D; Romero, A; Ronchese, P; Roudeau, P; Rovelli, T; Ruhlmann-Kleider, V; Ryabtchikov, D; Sadovsky, A; Salmi, L; Salt, J; Sander, C; Savoy-Navarro, A; Schwickerath, U; Sekulin, R; Siebel, M; Sisakian, A; Slominski, W; Smadja, G; Smirnova, O; Sokolov, A; Sopczak, A; Sosnowski, R; Spassov, T; Stanitzki, M; Stocchi, A; Strauss, J; Stugu, B; Szczekowski, M; Szeptycka, M; Szumlak, T; Szwed, J; Tabarelli, T; Tegenfeldt, F; Timmermans, J; Tkatchev, L; Tobin, M; Todorovova, S; Tome, B; Tonazzo, A; Tortosa, P; Travnicek, P; Treille, D; Tristram, G; Trochimczuk, M; Troncon, C; Turluer, M L; Tyapkin, I A; Tyapkin, P; Tzamarias, S; Uvarov, V; Valenti, G; Van Dam, P; Van Eldik, J; van Remortel, N; Van Vulpen, I; Vegni, G; Veloso, F; Venus, W; Verdier, P; Verzi, V; Vilanova, D; Vitale, L; Vrba, V; Wahlen, H; Washbrook, A J; Weiser, C; Wicke, D; Wickens, J; Wilkinson, G; Winter, M; Witek, M; Yushchenko, O; Zalewska, A; Zalewski, P; Zavrtanik, D; Zhuravlov, V; Zimin, N I; Zintchenko, A; Zupan, M

    2010-01-01

    The hadronic part of the Electron Structure Function (ESF) has been measured for the first time, using e+e- data collected by the DELPHI experiment at LEP, at centre-of-mass energies sqrt(s) = 91.2-209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The ESF data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the quasi-real photon virtuality contribution is significant. The presented data can serve as a cross-check of the photon structure function analyses and help in refining existing parametrizations.

  17. Contacting mode operation of work function energy harvester

    Science.gov (United States)

    Varpula, A.; Laakso, S. J.; Havia, T.; Kyynäräinen, J.; Prunnila, M.

    2014-11-01

    The work function energy harvester (WFEH) is a variable capacitance vibration energy harvester where the charging of the capacitor electrodes is driven by the work function difference of the electrode materials. In this work, we investigate operation modes of the WFEH by utilizing a macroscopic parallel plate capacitor with Cu and Al electrodes and varying plate distance. We show that by charging the electrodes of the WFEH by letting the electrode plates touch during the operation a significant output power enhancement can be achieved in comparison to the case where the electrodes are charged and discharged only through a load resistor.

  18. Measurement of neutron excitation functions using wide energy neutron beams

    Energy Technology Data Exchange (ETDEWEB)

    Loevestam, Goeran [EC-JRC-Institute for Reference Materials and Measurements (IRMM), Retieseweg 111, B-2440 Geel (Belgium)], E-mail: goeran.loevestam@ec.europa.eu; Hult, Mikael; Fessler, Andreas; Gamboni, Thierry; Gasparro, Joel; Geerts, Wouter; Jaime, Ricardo; Lindahl, Patric; Oberstedt, Stephan [EC-JRC-Institute for Reference Materials and Measurements (IRMM), Retieseweg 111, B-2440 Geel (Belgium); Tagziria, Hamid [EC-JRC-Institute for the Protection and the Security of the Citizen (IPSC), Via E. Fermi 1, I-21020 Ispra (Italy)

    2007-10-11

    A technique for measuring neutron excitation functions using wide energy neutron beams is explored. Samples are activated with a set of neutron fields, each covering a relatively wide energy interval and created using an ion accelerator and conventional nuclear reactions. Measured activities are determined using gamma-ray spectrometry and reduced to excitation curves using spectrum unfolding. The technique is demonstrated on the measurement of the excitation function curve up to 5.6 MeV for {sup 113}In(n,n'){sup 113}In{sup m} using the {sup 115}In(n,n'){sup 115}In{sup m} reaction as an internal standard.

  19. Casimir Energies and Pressures for $\\delta$-function Potentials

    CERN Document Server

    Milton, K A

    2004-01-01

    The Casimir energies and pressures for a massless scalar field associated with $\\delta$-function potentials in 1+1 and 3+1 dimensions are calculated. For parallel plane surfaces, the results are finite, coincide with the pressures associated with Dirichlet planes in the limit of strong coupling, and for weak coupling do not possess a power-series expansion in 1+1 dimension. The relation between Casimir energies and Casimir pressures is clarified,and the former are shown to involve surface terms. The Casimir energy for a $\\delta$-function spherical shell in 3+1 dimensions has an expression that reduces to the familiar result for a Dirichlet shell in the strong-coupling limit. However, the Casimir energy for finite coupling possesses a logarithmic divergence first appearing in third order in the weak-coupling expansion, which seems unremovable. The corresponding energies and pressures for a derivative of a $\\delta$-function potential for the same spherical geometry generalizes the TM contributions of electrodyn...

  20. State dependent matrices and balanced energy functions for nonlinear systems

    NARCIS (Netherlands)

    Scherpen, Jacquelien M.A.; Gray, W. Steven

    2000-01-01

    The nonlinear extension of the balancing procedure requires the case of state dependent quadratic forms for the energy functions, i.e., the nonlinear extensions of the linear Gramians are state dependent matrices. These extensions have some interesting ambiguities that do not occur in the linear cas

  1. Kostka polynomials and energy functions in solvable lattice models

    CERN Document Server

    Nakayashiki, A; Nakayashiki, Atsushi; Yamada, Yasuhiko

    1995-01-01

    The relation between the charge of Lascoux-Schuzenberger and the energy function in solvable lattice models is clarified. As an application, A.N.Kirillov's conjecture on the expression of the branching coefficient of {\\widehat {sl_n}}/{sl_n} as a limit of Kostka polynomials is proved.

  2. AN ENERGY FUNCTION APPROACH FOR FINDING ROOTS OF CHARACTERISTIC EQUATION

    Directory of Open Access Journals (Sweden)

    Deepak Mishra

    2011-07-01

    Full Text Available In this paper, an energy function approach for finding roots of a characteristic equation has been proposed. Finding the roots of a characteristics equation is considered as an optimization problem. We demonstrated that this problem can be solved with the application of feedback type neural network. The proposed approach is fast and robust against variation of parameter.

  3. On the asymptotic evolution of finite energy Airy wave functions.

    Science.gov (United States)

    Chamorro-Posada, P; Sánchez-Curto, J; Aceves, A B; McDonald, G S

    2015-06-15

    In general, there is an inverse relation between the degree of localization of a wave function of a certain class and its transform representation dictated by the scaling property of the Fourier transform. We report that in the case of finite energy Airy wave packets a simultaneous increase in their localization in the direct and transform domains can be obtained as the apodization parameter is varied. One consequence of this is that the far-field diffraction rate of a finite energy Airy beam decreases as the beam localization at the launch plane increases. We analyze the asymptotic properties of finite energy Airy wave functions using the stationary phase method. We obtain one dominant contribution to the long-term evolution that admits a Gaussian-like approximation, which displays the expected reduction of its broadening rate as the input localization is increased.

  4. Energy momentum conservation effects on two-particle correlation functions

    CERN Document Server

    Bock, Nicolas

    2011-01-01

    Two particle correlations are used to extract information about the characteristic size of the system in proton-proton and heavy ion collisions. The size of the system can be extracted from the Bose-Einstein quantum mechanical effect for identical particles. However there are also long range correlations that shift the baseline of the correlation function from the expected flat behavior. A possible source of these correlations is the conservation of energy and momentum, especially for small systems, where the energy available for particle production is limited. A new technique, first used by the STAR collaboration, of quantifying these long range correlations using energy-momentum conservation considerations is presented in this talk. Using Monte Carlo simulations of proton-proton collisions at 900 GeV, it is shown that the baseline of the two particle correlation function can be described using this technique.

  5. Neutron skin uncertainties of Skyrme energy density functionals

    CERN Document Server

    Kortelainen, M; Nazarewicz, W; Birge, N; Gao, Y; Olsen, E

    2013-01-01

    Background: Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry energy that characterizes the equation of state of neutron-rich matter. A rich worldwide experimental program involving studies with rare isotopes, parity violating electron scattering, and astronomical observations is devoted to pinning down the isovector sector of nuclear models. Purpose: We assess the theoretical systematic and statistical uncertainties of neutron-skin thickness and relate them to the equation of state of nuclear matter, and in particular to nuclear symmetry energy parameters. Methods: We use the nuclear superfluid Density Functional Theory with several Skyrme energy density functionals and density dependent pairing. To evaluate statistical errors and their budget, we employ the statistical covariance technique. Results: We find that the errors on neutron s...

  6. Single mode phonon energy transmission in functionalized carbon nanotubes.

    Science.gov (United States)

    Lee, Jonghoon; Varshney, Vikas; Roy, Ajit K; Farmer, Barry L

    2011-09-14

    Although the carbon nanotube (CNT) features superior thermal properties in its pristine form, the chemical functionalization often required for many applications of CNT inevitably degrades the structural integrity and affects the transport of energy carriers. In this article, the effect of the side wall functionalization on the phonon energy transmission along the symmetry axis of CNT is studied using the phonon wave packet method. Three different functional groups are studied: methyl (-CH(3)), vinyl (-C(2)H(3)), and carboxyl (-COOH). We find that, near Γ point of the Brillouin zone, acoustic phonons show ideal transmission, while the transmission of the optical phonons is strongly suppressed. A positive correlation between the energy transmission coefficient and the phonon group velocity is observed for both acoustic and optical phonon modes. On comparing the transmission due to functional groups with equivalent point mass defects on CNT, we find that the chemistry of the functional group, rather than its molecular mass, has a dominant role in determining phonon scattering, hence the transmission, at the defect sites.

  7. Multi functional roof structures of the energy efficient buildings

    Directory of Open Access Journals (Sweden)

    Krstić Aleksandra

    2006-01-01

    Full Text Available Modern architectural concepts, which are based on rational energy consumption of buildings and the use of solar energy as a renewable energy source, give the new and significant role to the roofs that become multifunctional structures. Various energy efficient roof structures and elements, beside the role of protection, provide thermal and electric energy supply, natural ventilation and cooling of a building, natural lighting of the indoor space sunbeam protection, water supply for technical use, thus according to the above mentioned functions, classification and analysis of such roof structures and elements are made in this paper. The search for new architectural values and optimization in total energy balance of a building or the likewise for the urban complex, gave to roofs the role of "climatic membranes". Contemporary roof forms and materials clearly exemplify their multifunctional features. There are numerous possibilities to achieve the new and attractive roof design which broadens to the whole construction. With such inducement, this paper principally analyze the configuration characteristics of the energy efficient roof structures and elements, as well as the visual effects that may be achieved by their application.

  8. Constrained Parmeterization of Reduced Density Approximation of Kinetic Energy Functionals

    Science.gov (United States)

    Chakraborty, Debajit; Trickey, Samuel; Karasiev, Valentin

    2014-03-01

    Evaluation of forces in ab initio MD is greatly accelerated by orbital-free DFT, especially at finite temperature. The recent achievement of a fully non-empirical constraint-based generalized gradient (GGA) functional for the Kohn-Sham KE Ts [ n ] brings to light the inherent limitations of GGAs. This motivates inclusion of higher-order derivatives in the form of reduced derivative approximation (RDA) functionals. That, in turn, requires new functional forms and design criteria. RDA functionals are constrained further to produce a positive-definite, non-singular Pauli potential. We focus on designing a non-empirical constraint-based meta-GGA functional with certain combinations of higher-order derivatives which avoid nuclear-site singularities to a specified order of gradient expansion. Here we report progress on this agenda. Work supported by U.S. Dept. of Energy, grant DE-SC0002139.

  9. Linear response of homogeneous nuclear matter with energy density functionals

    Energy Technology Data Exchange (ETDEWEB)

    Pastore, A. [Institut d’Astronomie et d’Astrophysique, CP 226, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Davesne, D., E-mail: davesne@ipnl.in2p3.fr [Institut de Physique Nucléaire de Lyon, CNRS-IN2P3, UMR 5822, Université Lyon 1, F-69622 Villeurbanne (France); Navarro, J. [IFIC (CSIC University of Valencia), Apdo. Postal 22085, E-46071 Valencia (Spain)

    2015-03-01

    Response functions of infinite nuclear matter with arbitrary isospin asymmetry are studied in the framework of the random phase approximation. The residual interaction is derived from a general nuclear Skyrme energy density functional. Besides the usual central, spin–orbit and tensor terms it could also include other components as new density-dependent terms or three-body terms. Algebraic expressions for the response functions are obtained from the Bethe–Salpeter equation for the particle–hole propagator. Applications to symmetric nuclear matter, pure neutron matter and asymmetric nuclear matter are presented and discussed. Spin–isospin strength functions are analyzed for varying conditions of density, momentum transfer, isospin asymmetry, and temperature for some representative Skyrme functionals. Particular attention is paid to the discussion of instabilities, either real or unphysical, which could manifest in finite nuclei.

  10. A simple local correlation energy functional for spherically confined atoms from ab initio correlation energy density.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2017-09-03

    We propose a simple method of calculating the electron correlation energy density e_c(r) and the correlation potential V_c(r) from second-order Møller-Plesset amplitudes and its generalization for the case of a Configuration Interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable to reproduce a strong increase of the correlation energy with decreasing the confined radius for the Be atom. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Deconvolution of the energy loss function of the KATRIN experiment

    Science.gov (United States)

    Hannen, V.; Heese, I.; Weinheimer, C.; Sejersen Riis, A.; Valerius, K.

    2017-03-01

    The KATRIN experiment aims at a direct and model independent determination of the neutrino mass with 0.2 eV/c2 sensitivity (at 90% C.L.) via a measurement of the endpoint region of the tritium beta-decay spectrum. The main components of the experiment are a windowless gaseous tritium source (WGTS), differential and cryogenic pumping sections and a tandem of a pre- and a main-spectrometer, applying the concept of magnetic adiabatic collimation with an electrostatic retardation potential to analyze the energy of beta decay electrons and to guide electrons passing the filter onto a segmented silicon PIN detector. One of the important systematic uncertainties of such an experiment are due to energy losses of β-decay electrons by elastic and inelastic scattering off tritium molecules within the source volume which alter the shape of the measured spectrum. To correct for these effects an independent measurement of the corresponding energy loss function is required. In this work we describe a deconvolution method to extract the energy loss function from measurements of the response function of the experiment at different column densities of the WGTS using a monoenergetic electron source.

  12. Free energy functionals for polarization fluctuations: Pekar factor revisited

    Science.gov (United States)

    Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.

    2017-02-01

    The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).

  13. A consensus line search algorithm for molecular potential energy functions.

    Science.gov (United States)

    Rurainski, Alexander; Hildebrandt, Andreas; Lenhof, Hans-Peter

    2009-07-15

    Force field based energy minimization of molecular structures is a central task in computational chemistry and biology. Solving this problem usually requires efficient local minimization techniques, i.e., iterative two-step methods that search first for a descent direction and then try to estimate the step width. The second step, the so called line search, typically uses polynomial interpolation schemes to estimate the next trial step. However, dependent on local properties of the objective function alternative schemes may be more appropriate especially if the objective function shows singularities or exponential behavior. As the choice of the best interpolation scheme cannot be made a priori, we propose a new consensus line search approach that performs several different interpolation schemes at each step and then decides which one is the most reliable at the current position. Although a naive consensus approach would lead to severe performance impacts, our method does not require additional evaluations of the energy function, imposing only negligible computational overhead. Additionally, our method can be easily adapted to the local behavior of other objective functions by incorporating suitable interpolation schemes or omitting non-fitting schemes. The performance of our consensus line search approach has been evaluated and compared to established standard line search algorithms by minimizing the structures of a large set of molecules using different force fields. The proposed algorithm shows better performance in almost all test cases, i.e., it reduces the number of iterations and function and gradient evaluations, leading to significantly reduced run times.

  14. Physiology of leptin: energy homeostasis, neuroendocrine function and metabolism

    Science.gov (United States)

    Park, Hyeong-Kyu; Ahima, Rexford S.

    2014-01-01

    Leptin is secreted by adipose tissue and regulates energy homeostasis, neuroendocrine function, metabolism, immune function and other systems through its effects on the central nervous system and peripheral tissues. Leptin administration has been shown to restore metabolic and neuroendocrine abnormalities in individuals with leptin-deficient states, including hypothalamic amenorrhea and lipoatrophy. In contrast, obese individuals are resistant to leptin. Recombinant leptin is beneficial in patients with congenital leptin deficiency or generalized lipodystrophy. However, further research on molecular mediators of leptin resistance is needed for the development of targeted leptin sensitizing therapies for obesity and related metabolic diseases. PMID:25199978

  15. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  16. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  17. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Science.gov (United States)

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-01

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  18. Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

    Science.gov (United States)

    García-Aldea, David; Alvarellos, J. E.

    2009-03-01

    We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

  19. Nuclear energy density functional inspired by an effective field theory

    CERN Document Server

    Papakonstantinou, Panagiota; Lim, Yeunhwan; Hyun, Chang Ho

    2016-01-01

    Inspired by an effective field theory (EFT) for Fermi systems, we write the nuclear energy density functional (EDF) as an expansion in powers of the Fermi momentum $k_F$, or the cubic root of the density $\\rho^{1/3}$. With the help of pseudodata from microscopic calculations we fit the coefficients of the functional within a wide range of densities relevant for nuclei and neutron stars. The functional already at low order can reproduce known or adopted values of nuclear matter near saturation, a range of existing microscopic results on asymmetric matter, and a neutron-star mass-radius relation consistent with observations. Our approach leads to a transparent expansion of Skyrme-type EDFs and opens up many possibilities for future explorations in nuclei and homogeneous matter.

  20. Energy concentration of periodic nanoparticle array using Green function formalism

    Science.gov (United States)

    Lai, King Chun; Fung Lee, Sze; Yu, Kin Wah

    2013-03-01

    We have studied a periodic array of nanoparticle wires by using the Green function formalism (GFF). When light is incident on the wire, a collective oscillation of the free electrons is excited on the surface of the wires, which is called the coupled surface plasmon. The excitation of coupled surface plasmon can cause an enhancement of the local energy density. By tuning the separation relative to the radius of the wires, an energy concentration can be controlled. When the separation of the wires is small, multipolar effect becomes significant. Dealing with tight-binding model by Park and Stroud (2004) would involve interaction term which appears to be non-existent and the resolution of FDTD is insufficient to resolve the multipole interaction as the multipole field can vary rapidly. We applied GFF to this problem which expresses all interaction in a Greenian within one unit cell. The system was studied under spectral representation and the relation between different resonance modes and the outcoming energy concentration was examined. The energy concentration is largest several hot spots which depend on the incident directions.

  1. Curvature and Frontier Orbital Energies in Density Functional Theory.

    Science.gov (United States)

    Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

    2012-12-20

    Perdew et al. discovered two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between integer electron points. (ii) Across an integer number of electrons, the exchange-correlation potential "jumps" by a constant, known as the derivative discontinuity (DD). Here we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT the two properties are two sides of the same coin. The absence of a DD dictates deviation from piecewise linearity, but the latter, appearing as curvature, can be used to correct for the former, thereby restoring the physical meaning of orbital energies. A simple correction scheme for any semilocal and hybrid functional, even Hartree-Fock theory, is shown to be effective on a set of small molecules, suggesting a practical correction for the infamous DFT gap problem. We show that optimally tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and that this can be used as a sound theoretical basis for novel tuning strategies.

  2. Inferring Parametric Energy Consumption Functions at Different Software Levels

    DEFF Research Database (Denmark)

    Liqat, Umer; Georgiou, Kyriakos; Kerrison, Steve;

    2016-01-01

    written in the XC language running on XCore architectures, but is general enough to be applied to other languages. Experimental results show that our LLVM IR level analysis is reasonably accurate (less than 6.4% average error vs. hardware measurements) and more powerful than analysis at the ISA level...... on the input data sizes of programs. We have developed a tool for experimentation with static analysis which infers such energy functions at two levels, the instruction set architecture (ISA) and the intermediate code (LLVM IR) levels, and reflects it upwards to the higher source code level. This required...... the development of a translation from LLVM IR to an intermediate representation and its integration with existing components, a translation from ISA to the same representation, a resource analyzer, an ISA-level energy model, and a mapping from this model to LLVM IR. The approach has been applied to programs...

  3. Descriptions of carbon isotopes within the energy density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Atef [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak, Malaysia and Department of Physics, Al-Azhar University, 71524 Assiut (Egypt); Cheong, Lee Yen; Yahya, Noorhana [Fundamental and Applied Sciences Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Tammam, M. [Department of Physics, Al-Azhar University, 71524 Assiut (Egypt)

    2014-10-24

    Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.

  4. Dipole polarizability of 120Sn and nuclear energy density functionals

    CERN Document Server

    Hashimoto, T; Reinhard, P -G; Tamii, A; von Neumann-Cosel, P; Adachi, T; Aoi, N; Bertulani, C A; Fujita, H; Fujita, Y; Ganioǧlu, E; Hatanaka, K; Iwamoto, C; Kawabata, T; Khai, N T; Krugmann, A; Martin, D; Matsubara, H; Miki, K; Neveling, R; Okamura, H; Ong, H J; Poltoratska, I; Ponomarev, V Yu; Richter, A; Sakaguchi, H; Shimbara, Y; Shimizu, Y; Simonis, J; Smit, F D; Süsoy, G; Thies, J H; Suzuki, T; Yosoi, M; Zenihiro, J

    2015-01-01

    The electric dipole strength distribution in 120Sn between 5 and 22 MeV has been determined at RCNP Osaka from a polarization transfer analysis of proton inelastic scattering at E_0 = 295 MeV and forward angles including 0{\\deg}. Combined with photoabsorption data an electric dipole polarizability alpha_D(120Sn) = 8.93(36) fm^3 is extracted. The correlation of this value with alpha_D for 208Pb serves as a test of energy density functionals (EDFs). The majority of models based on Skyrme interactions can describe the data while relativistic approaches fail. The accuracy of the experimental results provides important constraints on the static isovector properties of EDFs used to predict symmetry energy parameters and the neutron skin thickness of nuclei.

  5. Nuclear clustering in the energy density functional approach

    Energy Technology Data Exchange (ETDEWEB)

    Ebran, J.-P., E-mail: jean-paul.ebran@cea.fr [CEA,DAM,DIF, F-91297 Arpajon (France); Khan, E. [Institut de Physique Nucléaire, Université Paris-Sud CEA, IN2P3 CNRS, F-91406 Orsay Cedex (France); Nikšić, T.; Vretenar, D. [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)

    2015-10-15

    Nuclear Energy Density Functionals (EDFs) are a microscopic tool of choice extensively used over the whole chart to successfully describe the properties of atomic nuclei ensuing from their quantum liquid nature. In the last decade, they also have proved their ability to deal with the cluster phenomenon, shedding a new light on its fundamental understanding by treating on an equal footing both quantum liquid and cluster aspects of nuclei. Such a unified microscopic description based on nucleonic degrees of freedom enables to tackle the question pertaining to the origin of the cluster phenomenon and emphasizes intrinsic mechanisms leading to the emergence of clusters in nuclei.

  6. Free Energy Functional for Nonequilibrium Systems: An Exactly Solvable Case

    Science.gov (United States)

    Derrida, B.; Lebowitz, J. L.; Speer, E. R.

    2001-10-01

    We consider the steady state of an open system in which there is a flux of matter between two reservoirs at different chemical potentials. For a large system of size N, the probability of any macroscopic density profile ρ(x) is exp[-NF(\\{ρ\\})] F thus generalizes to nonequilibrium systems the notion of free energy density for equilibrium systems. Our exact expression for F is a nonlocal functional of ρ, which yields the macroscopically long range correlations in the nonequilibrium steady state previously predicted by fluctuating hydrodynamics and observed experimentally.

  7. Energy Continuity in Degenerate Density Functional Perturbation Theory

    CERN Document Server

    Palenik, Mark C

    2016-01-01

    Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate state connects to a single perturbed state which extremizes, but does not necessarily minimize or maximize, the energy with respect to occupation numbers. Using a system of three electrons in a harmonic oscillator potential, we relate the counterintuitive sign of first-order occupation numbers to eigenvalues of the electron-electron interaction Hessian.

  8. Hypothalamic control of energy balance: different peptides, different functions.

    Science.gov (United States)

    Leibowitz, Sarah F; Wortley, Katherine E

    2004-03-01

    Energy balance is maintained via a homeostatic system involving both the brain and the periphery. A key component of this system is the hypothalamus. Over the past two decades, major advances have been made in identifying an increasing number of peptides within the hypothalamus that contribute to the process of energy homeostasis. Under stable conditions, equilibrium exists between anabolic peptides that stimulate feeding behavior, as well as decrease energy expenditure and lipid utilization in favor of fat storage, and catabolic peptides that attenuate food intake, while stimulating sympathetic nervous system (SNS) activity and restricting fat deposition by increasing lipid metabolism. The equilibrium between these neuropeptides is dynamic in nature. It shifts across the day-night cycle and from day to day and also in response to dietary challenges as well as peripheral energy stores. These shifts occur in close relation to circulating levels of the hormones, leptin, insulin, ghrelin and corticosterone, and also the nutrients, glucose and lipids. These circulating factors together with neural processes are primary signals relaying information regarding the availability of fuels needed for current cellular demand, in addition to the level of stored fuels needed for long-term use. Together, these signals have profound impact on the expression and production of neuropeptides that, in turn, initiate the appropriate anabolic or catabolic responses for restoring equilibrium. In this review, we summarize the evidence obtained on nine peptides in the hypothalamus that have emerged as key players in this process. Data from behavioral, physiological, pharmacological and genetic studies are described and consolidated in an attempt to formulate a clear statement on the underlying function of each of these peptides and also on how they work together to create and maintain energy homeostasis.

  9. Error estimates for density-functional theory predictions of surface energy and work function

    Science.gov (United States)

    De Waele, Sam; Lejaeghere, Kurt; Sluydts, Michael; Cottenier, Stefaan

    2016-12-01

    Density-functional theory (DFT) predictions of materials properties are becoming ever more widespread. With increased use comes the demand for estimates of the accuracy of DFT results. In view of the importance of reliable surface properties, this work calculates surface energies and work functions for a large and diverse test set of crystalline solids. They are compared to experimental values by performing a linear regression, which results in a measure of the predictable and material-specific error of the theoretical result. Two of the most prevalent functionals, the local density approximation (LDA) and the Perdew-Burke-Ernzerhof parametrization of the generalized gradient approximation (PBE-GGA), are evaluated and compared. Both LDA and GGA-PBE are found to yield accurate work functions with error bars below 0.3 eV, rivaling the experimental precision. LDA also provides satisfactory estimates for the surface energy with error bars smaller than 10%, but GGA-PBE significantly underestimates the surface energy for materials with a large correlation energy.

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

    Science.gov (United States)

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

    2007-08-02

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

  11. BUILDING A UNIVERSAL NUCLEAR ENERGY DENSITY FUNCTIONAL (UNEDF)

    Energy Technology Data Exchange (ETDEWEB)

    Nazarewicz, Witold

    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.

  12. Light composite scalar boson from a see-saw mechanism in two-scale TC models

    National Research Council Canada - National Science Library

    Doff, A; Natale, A.A

    2015-01-01

    We consider the possibility of a light composite scalar boson arising from mass mixing between a relatively light and heavy scalar singlets in a see-saw mechanism expected to occur in two-scale Technicolor (TC) models...

  13. Alternative energy estimation from the shower lateral distribution function

    CERN Document Server

    De Souza, V; Brito, J; Dobrigkeit, C; Medina-Tanco, G; Souza, Vitor de; Escobar, Carlos O.; Brito, Joel; Dobrigkeit, Carola; Medina-Tanco, Gustavo

    2005-01-01

    The surface detector technique has been successfully used to detect cosmic ray showers for several decades. Scintillators or Cerenkov water tanks can be used to measure the number of particles and/or the energy density at a given depth in the atmosphere and reconstruct the primary particle properties. It has been shown that the experiment configuration and the resolution in reconstructing the core position determine a distance to the shower axis in which the lateral distribution function (LDF) of particles shows the least variation with respect to different primary particles type, simulation models and specific shapes of the LDF. Therefore, the signal at this distance (600 m for Haverah Park and 1000 m for Auger Observatory) has shown to be a good estimator of the shower energy. Revisiting the above technique, we show that a range of distances to the shower axis, instead of one single point, can be used as estimator of the shower energy. A comparison is done for the Auger Observatory configuration and the new...

  14. E1 and M1 strength functions at low energy

    Directory of Open Access Journals (Sweden)

    Schwengner Ronald

    2017-01-01

    Full Text Available We report photon-scattering experiments using bremsstrahlung at the γELBE facility of Helmholtz-Zentrum Dresden-Rossendorf and using quasi-monoenergetic, polarized γ beams at the HIγS facility of the Triangle Universities Nuclear Laboratory in Durham. To deduce the photoabsorption cross sections at high excitation energy and high level density, unresolved strength in the quasicontinuum of nuclear states has been taken into account. In the analysis of the spectra measured by using bremsstrahlung at γELBE, we perform simulations of statistical γ-ray cascades using the code γDEX to estimate intensities of inelastic transitions to low-lying excited states. Simulated average branching ratios are compared with model-independent branching ratios obtained from spectra measured by using monoenergetic γ beams at HIγS. E1 strength in the energy region of the pygmy dipole resonance is discussed in nuclei around mass 90 and in xenon isotopes. M1 strength in the region of the spin-flip resonance is also considered for xenon isotopes. The dipole strength function of 74Ge deduced from γELBE experiments is compared with the one obtained from experiments at the Oslo Cyclotron Laboratory. The low-energy upbend seen in the Oslo data is interpreted as M1 strength on the basis of shell-model calculations.

  15. Two-scale meshes in quasilinear discretized problems of computational mechanics

    Science.gov (United States)

    Jarošová, P.; Vala, J.

    2016-06-01

    Some problems of continuum mechanics, as the analysis of crack formation in the cohesive zone modelling, require (at least) two-scale numerical approach to finite element (or volume, difference, etc.) computations: i) at the macro-scale for a whole (nearly elastic, partially damaged) body and ii) at the micro-scale near the crack (a new interior surface). The paper presents an always convergent procedure handling overlapping two-scale meshes for such model problems, open to generalizations in many directions.

  16. Well-posedness of a two-scale model for liquid phase epitaxy with elasticity

    Science.gov (United States)

    Kutter, Michael; Rohde, Christian; Sändig, Anna-Margarete

    2017-07-01

    Epitaxy, a special form of crystal growth, is a technically relevant process for the production of thin films and layers. It can generate microstructures of different morphologies, such as steps, spirals or pyramids. These microstructures are influenced by elastic effects in the epitaxial layer. There are different epitaxial techniques, one being liquid phase epitaxy. Thereby, single particles are deposited out of a supersaturated liquid solution on a substrate where they contribute to the growth process. This article studies a two-scale model including elasticity, introduced in Eck et al. (Eur Phys J Special Topics 177:5-21, 2009) and extended in Eck et al. (2006). It consists of a macroscopic Navier-Stokes system and a macroscopic convection-diffusion equation for the transport of matter in the liquid, and a microscopic problem that combines a phase field approximation of a Burton-Cabrera-Frank model for the evolution of the epitaxial layer, a Stokes system for the fluid flow near the layer and an elasticity system for the elastic deformation of the solid film. Suitable conditions couple the single parts of the model. As the main result, existence and uniqueness of a solution are proven in suitable function spaces. Furthermore, an iterative solving procedure is proposed, which reflects, on the one hand, the strategy of the proof of the main result via fixed point arguments and, on the other hand, can be the basis for a numerical algorithm.

  17. Interfacial properties and design of functional energy materials.

    Science.gov (United States)

    Sumpter, Bobby G; Liang, Liangbo; Nicolaï, Adrien; Meunier, Vincent

    2014-11-18

    CONSPECTUS: The vital importance of energy to society continues to demand a relentless pursuit of energy responsive materials that can bridge fundamental chemical structures at the molecular level and achieve improved functionality and performance. This demand can potentially be realized by harnessing the power of self-assembly, a spontaneous process where molecules or much larger entities form ordered aggregates as a consequence of predominately noncovalent (weak) interactions. Self-assembly is the key to bottom-up design of molecular devices, because the nearly atomic-level control is very difficult to realize in a top-down, for example, lithographic, approach. However, while function in simple systems such as single crystals can often be evaluated a priori, predicting the function of the great variety of self-assembled molecular architectures is complicated by the lack of understanding and control over nanoscale interactions, mesoscale architectures, and macroscale order. To establish a foundation toward delivering practical solutions, it is critical to develop an understanding of the chemical and physical mechanisms responsible for the self-assembly of molecular and hybrid materials on various support substrates. Typical molecular self-assembly involves noncovalent intermolecular and substrate-molecule interactions. These interactions remain poorly understood, due to the combination of many-body interactions compounded by local or collective influences from the substrate atomic lattice and electronic structure. Progress toward unraveling the underlying physicochemical processes that control the structure and macroscopic physical, chemical, mechanical, electrical, and transport properties of materials increasingly requires tight integration of theory, modeling, and simulation with precision synthesis, advanced experimental characterization, and device measurements. Theory, modeling, and simulation can accelerate the process of materials understanding and design

  18. Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy

    Science.gov (United States)

    Perdew, John P.; Constantin, Lucian A.

    2007-04-01

    We construct a Laplacian-level meta-generalized-gradient-approximation (meta-GGA) for the noninteracting (Kohn-Sham orbital) positive kinetic energy density τ of an electronic ground state of density n . This meta-GGA is designed to recover the fourth-order gradient expansion τGE4 in the appropriate slowly varying limit and the von Weizsäcker expression τW=∣∇n∣2/(8n) in the rapidly varying limit. It is constrained to satisfy the rigorous lower bound τW(r)⩽τ(r) . Our meta-GGA is typically a strong improvement over the gradient expansion of τ for atoms, spherical jellium clusters, jellium surfaces, the Airy gas, Hooke’s atom, one-electron Gaussian density, quasi-two-dimensional electron gas, and nonuniformly scaled hydrogen atom. We also construct a Laplacian-level meta-GGA for exchange and correlation by employing our approximate τ in the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA density functional. The Laplacian-level TPSS gives almost the same exchange-correlation enhancement factors and energies as the full TPSS, suggesting that τ and ∇2n carry about the same information beyond that carried by n and ∇n . Our kinetic energy density integrates to an orbital-free kinetic energy functional that is about as accurate as the fourth-order gradient expansion for many real densities (with noticeable improvement in molecular atomization energies), but considerably more accurate for rapidly varying ones.

  19. 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.

  20. Energy concentration in plasmonic nanostructures: Green function formalism

    Science.gov (United States)

    Kit Yung, Sai; Chau, Cheung Wai; Yu, Kin Wah

    2012-02-01

    We have developed the Green function formalism (GFF), which can be used to study the field distribution and electrostatic resonance of different nanostructures. In the GFF, a surface integral equation is formulated for the scalar potential for an arbitrary number of nanostructures of various shapes. This formalism has the advantage of avoiding matching the complicated boundary conditions on the surfaces of the nanostructure. In particular, we have studied the cases of two approaching metal cylinders and non-touching metal crescent under a uniform applied electric field. It is shown that there is an energy concentration within the air narrow gap and the metal narrow gap in the cases of approaching cylinders and non-touching crescent respectively. The numerical GFF results are compared with the analytic results by conformal transformation. The results are useful in designing plasmonic light-havesting devices.

  1. Measurement of the nucleon structure function using high energy muons

    Energy Technology Data Exchange (ETDEWEB)

    Meyers, P.D.

    1983-12-01

    We have measured the inclusive deep inelastic scattering of muons on nucleons in iron using beams of 93 and 215 GeV muons. To perform this measurement, we have built and operated the Multimuon Spectrometer (MMS) in the muon beam at Fermilab. The MMS is a magnetized iron target/spectrometer/calorimeter which provides 5.61 kg/cm/sup 2/ of target, 9% momentum resolution on scattered muons, and a direct measure of total hadronic energy with resolution sigma/sub nu/ = 1.4..sqrt..nu(GeV). In the distributed target, the average beam energies at the interaction are 88.0 and 209 GeV. Using the known form of the radiatively-corrected electromagnetic cross section, we extract the structure function F/sub 2/(x,Q/sup 2/) with a typical precision of 2% over the range 5 < Q/sup 2/ < 200 GeV/sup 2//c/sup 2/. We compare our measurements to the predictions of lowest order quantum chromodynamics (QCD) and find a best fit value of the QCD scale parameter ..lambda../sub LO/ = 230 +- 40/sup stat/ +- 80/sup syst/ MeV/c, assuming R = 0 and without applying Fermi motion corrections. Comparing the cross sections at the two beam energies, we measure R = -0.06 +- 0.06/sup stat/ +- 0.11/sup syst/. Our measurements show qualitative agreement with QCD, but quantitative comparison is hampered by phenomenological uncertainties. The experimental situation is quite good, with substantial agreement between our measurements and those of others. 86 references.

  2. A transient energy function for power systems including the induction motor model

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A construction method for power system transient energy function is studied in the paper, which is simple and universal, and can unify the forms of some current energy functions. A transient energy function including the induction motor model is derived using the method. The unintegrable term is dealt with to get an approximate energy function. Simulations in a 3-bus system and in the WSCC 4-generator system verify the validity of the proposed energy function. The function can be applied to direct transient stability analysis of multi-machine large power systems and provides a tool for analysis of the interaction between the generator angle stability and the load voltage stability.

  3. Does shallow geothermal energy use threaten groundwater ecosystem functions?

    Science.gov (United States)

    Brielmann, Heike; Schmidt, Susanne I.; Ferraro, Francesco; Schreglmann, Kathrin; Griebler, Christian; Lueders, Tillmann

    2010-05-01

    Today, the use of geothermal energy is strongly promoted as an alternative and sustainable source of energy. However, regarding the authorization, regulation and monitoring of such facilities with respect to possible environmental impacts, a severe lack of knowledge has been identified. Aquifers are not only abiotic reservoirs of water and sediment, but they are complex ecosystems harbouring an almost untapped diversity of microorganisms and fauna. Intrinsic groundwater organisms are highly adapted to extremely oligotrophic, but stable conditions including temperature. At the same time, groundwater biota are the key drivers of important ecosystem services, especially functions connected to water quality. So what happens if groundwater biota need to cope with sudden temperature dynamics caused by GSHP use? Potential effects of thermal use on pristine aquifers, and on groundwater systems already facing enhanced loads of nutrients or contamination require urgent scientific attention. Within this project, we have assessed - both in the field and in the laboratory - the impacts of temperature discharge and withdrawal on biotic parameters and functional characteristics of exemplary shallow groundwater systems. In the field, aquifer microbes did not show significant impacts under increased temperatures in terms of total cell numbers, selected enzyme activities and carbon production. However, bacterial diversity clearly increased with temperature, accompanied by the appearance of new bacterial lineages and the disappearance of others. On the contrary, faunal diversity decreased with temperature, highlighting the temperature sensitivity of groundwater invertebrates. These results demonstrate that aquifer thermal energy discharge can affect intrinsic aquifer biotic populations, while at the same time being only one of several drivers contributing to total variability connected to seasonal dynamics and spatial heterogeneity. In laboratory column experiments covering a larger

  4. Comparison of remote sensing measurements with a two-scale polarimetric emission and scattering model for sea surfaces

    Science.gov (United States)

    Yueh, S. H.; Nghiem, S. V.; Kwok, R.; Li, F. K.

    1993-01-01

    Recently, it has been observed that the brightness temperatures of sea surfaces correlate with the azimuth angle of the ocean wind vector, indicating that ocean wind direction can not only be retrieved from the microwave backscatter, but also from the brightness temperature measurements. In this paper, comparison of the theoretical result calculated from a two-scale emission and scattering model with the Seasat and SSM/I model functions and aircraft measurements is presented and potential applications of microwave polarimetry are discussed. In our two-scale model, the modified reflectivities of large scale surfaces are calculated by extending the small perturbation method to the second order for small scale perturbation with anisotropic directional spectrum. It was found that the modified reflectivities derived from the second-order scattered field agree excellently well with the results obtained from a Monte Carlo simulation technique which numerically calculates the polarimetric reflectivities of one-dimensional random rough surfaces with a power-law spectrum. Without the second-order correction, the modified reflectivities of the rough surfaces are significantly over-estimated and sign errors are observed in the third and fourth Stokes parameters for thermal emissions. The surface spectrum parameters and two-scale cutoff are selected so that the calculated scattering and emission signatures agree with the reported model functions for Seasat and SSM/I. Subsequently, the polarimetric signatures of sea surfaces are illustrated to indicate the possibility of reducing the number of azimuthal looks required for spaceborne sensors in the remote sensing of ocean wind by using the polarimetric information. Furthermore, it is found that contrary to the dependence of backscattering coefficients on incidence angles, polarimetric brightness temperatures display a stronger wind direction dependence in the near nadir-looking direction than away from nadir. Finally, we discuss

  5. Characterization of macroscopic tensile strength of polycrystalline metals with two-scale finite element analysis

    Science.gov (United States)

    Watanabe, Ikumu; Terada, Kenjiro; Neto, Eduardo Alberto de Souza; Perić, Djordje

    The objective of this contribution is to develop an elastic-plastic-damage constitutive model for crystal grain and to incorporate it with two-scale finite element analyses based on mathematical homogenization method, in order to characterize the macroscopic tensile strength of polycrystalline metals. More specifically, the constitutive model for single crystal is obtained by combining hyperelasticity, a rate-independent single crystal plasticity and a continuum damage model. The evolution equations, stress update algorithm and consistent tangent are derived within the framework of standard elastoplasticity at finite strain. By employing two-scale finite element analysis, the ductile behaviour of polycrystalline metals and corresponding tensile strength are evaluated. The importance of finite element formulation is examined by comparing performance of several finite elements and their convergence behaviour is assessed with mesh refinement. Finally, the grain size effect on yield and tensile strength is analysed in order to illustrate the versatility of the proposed two-scale model.

  6. A TWO-SCALE HIGHER-ORDER FINITE ELEMENT DISCRETIZATION FOR SCHRODINGER EQUATION

    Institute of Scientific and Technical Information of China (English)

    Huajie Chen; Fang Liu; Aihui Zhou

    2009-01-01

    In this paper,a two-scale higher-order finite element discretization scheme is proposed and analyzed for a Schr(o)dinger equation on tensor product domains.With the scheme,the solution of the eigenvalue problem on a fine grid can be reduced to an eigenvalue problem on a much coarser grid together with some eigenvalue problems on partially fine grids.It is shown theoretically and numerically that the proposed two-scale higher-order scheme not only significantly reduces the number of degrees of freedom but also produces very accurate approximations.

  7. Functional Scanning Probe Imaging of Nanostructured Solar Energy Materials.

    Science.gov (United States)

    Giridharagopal, Rajiv; Cox, Phillip A; Ginger, David S

    2016-09-20

    From hybrid perovskites to semiconducting polymer/fullerene blends for organic photovoltaics, many new materials being explored for energy harvesting and storage exhibit performance characteristics that depend sensitively on their nanoscale morphology. At the same time, rapid advances in the capability and accessibility of scanning probe microscopy methods over the past decade have made it possible to study processing/structure/function relationships ranging from photocurrent collection to photocarrier lifetimes with resolutions on the scale of tens of nanometers or better. Importantly, such scanning probe methods offer the potential to combine measurements of local structure with local function, and they can be implemented to study materials in situ or devices in operando to better understand how materials evolve in time in response to an external stimulus or environmental perturbation. This Account highlights recent advances in the development and application of scanning probe microscopy methods that can help address such questions while filling key gaps between the capabilities of conventional electron microscopy and newer super-resolution optical methods. Focusing on semiconductor materials for solar energy applications, we highlight a range of electrical and optoelectronic scanning probe microscopy methods that exploit the local dynamics of an atomic force microscope tip to probe key properties of the solar cell material or device structure. We discuss how it is possible to extract relevant device properties using noncontact scanning probe methods as well as how these properties guide materials development. Specifically, we discuss intensity-modulated scanning Kelvin probe microscopy (IM-SKPM), time-resolved electrostatic force microscopy (trEFM), frequency-modulated electrostatic force microscopy (FM-EFM), and cantilever ringdown imaging. We explain these developments in the context of classic atomic force microscopy (AFM) methods that exploit the physics of

  8. Towards a Microscopic Reaction Description Based on Energy Density Functionals

    Energy Technology Data Exchange (ETDEWEB)

    Nobre, G A; DIetrich, F S; Escher, J E; Thompson, I J; Dupuis, M; Terasaki, J; Engel, J

    2011-09-26

    A microscopic calculation of reaction cross sections for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole excitations in the target and one-nucleon pickup channels. The particle-hole states may be regarded as doorway states through which the flux flows to more complicated configurations, and subsequently to long-lived compound nucleus resonances. Target excitations for {sup 40,48}Ca, {sup 58}Ni, {sup 90}Zr and {sup 144}Sm were described in a random-phase framework using a Skyrme functional. Reaction cross sections obtained agree very well with experimental data and predictions of a state-of-the-art fitted optical potential. Couplings between inelastic states were found to be negligible, while the pickup channels contribute significantly. The effect of resonances from higher-order channels was assessed. Elastic angular distributions were also calculated within the same method, achieving good agreement with experimental data. For the first time observed absorptions are completely accounted for by explicit channel coupling, for incident energies between 10 and 70 MeV, with consistent angular distribution results.

  9. Modelling the Transfer Function for the Dark Energy Survey

    CERN Document Server

    Chang, C; Wechsler, R H; Refregier, A; Amara, A; Rykoff, E; Becker, M R; Bruderer, C; Gamper, L; Leistedt, B; Peiris, H; Abbott, T; Abdalla, F B; Banerji, M; Bernstein, R A; Bertin, E; Brooks, D; Rosell, A Carnero; Desai, S; da Costa, L N; Cunha, C E; Eifler, T; Evrard, A E; Neto, A Fausti; Gerdes, D; Gruen, D; James, D; Kuehn, K; Maia, M A G; Makler, M; Ogando, R; Plazas, A; Sanchez, E; Schubnell, M; Sevilla-Noarbe, I; Smith, C; Soares-Santos, M; Suchyta, E; Swanson, M E C; Tarle, G; Zuntz, J

    2014-01-01

    We present a forward-modelling simulation framework designed to model the data products from the Dark Energy Survey (DES). This forward-model process can be thought of as a transfer function -- a mapping from cosmological and astronomical signals to the final data products used by the scientists. Using output from the cosmological simulations (the Blind Cosmology Challenge), we generate simulated images (the Ultra Fast Image Simulator, Berge et al. 2013) and catalogs representative of the DES data. In this work we simulate the 244 sq. deg coadd images and catalogs in 5 bands for the DES Science Verification (SV) data. The simulation output is compared with the corresponding data to show that major characteristics of the images and catalogs can be captured. We also point out several directions of future improvements. Two practical examples, star/galaxy classification and proximity effects on object detection, are then used to demonstrate how one can use the simulations to address systematics issues in data ana...

  10. Energy substrates to support glutamatergic and GABAergic synaptic function

    DEFF Research Database (Denmark)

    Schousboe, Arne; Bak, Lasse K; Sickmann, Helle M;

    2007-01-01

    Maintenance of glutamatergic and GABAergic activity requires a continuous supply of energy since the exocytotic processes as well as high affinity glutamate and GABA uptake and subsequent metabolism of glutamate to glutamine are energy demanding processes. The main energy substrate for the brain ...

  11. Recycling Energy to Restore Impaired Ankle Function during Human Walking

    NARCIS (Netherlands)

    Collins, S.H.; Kuo, A.D.

    2010-01-01

    Background: Humans normally dissipate significant energy during walking, largely at the transitions between steps. The ankle then acts to restore energy during push-off, which may be the reason that ankle impairment nearly always leads to poorer walking economy. The replacement of lost energy is nec

  12. Symmetry Energy, Temperature, Density and Isoscaling Parameter as a Function of Excitation energy in A $\\sim$ 100 mass region

    CERN Document Server

    Shetty, D V; Souliotis, G A; Keksis, A L; Soisson, S N; Stein, B C; Wuenschel, S

    2006-01-01

    The symmetry energy, temperature, density and isoscaling parameter, in $^{58}$Ni + $^{58}$Ni, $^{58}$Fe + $^{58}$Ni and $^{58}$Fe + $^{58}$Fe reactions at beam energies of 30, 40 and 47 MeV/nucleon, are studied as a function of excitation energy of the multifragmenting source. It is shown that the decrease in the isoscaling parameter is related to the near flattening of the temperature in the caloric curve, and the decrease in the density and the symmetry energy with increasing excitation energy. The decrease in the symmetry energy is mainly a consequence of decreasing density with increasing excitation rather than the increasing temperature. The symmetry energy as a function of density obtained from the correlation is in close agreement with the form, E$_{sym}(\\rho)$ $=$ 31.6 ($\\rho/\\rho_{\\circ})^{0.69}$.

  13. Recycling energy to restore impaired ankle function during human walking.

    Directory of Open Access Journals (Sweden)

    Steven H Collins

    Full Text Available BACKGROUND: Humans normally dissipate significant energy during walking, largely at the transitions between steps. The ankle then acts to restore energy during push-off, which may be the reason that ankle impairment nearly always leads to poorer walking economy. The replacement of lost energy is necessary for steady gait, in which mechanical energy is constant on average, external dissipation is negligible, and no net work is performed over a stride. However, dissipation and replacement by muscles might not be necessary if energy were instead captured and reused by an assistive device. METHODOLOGY/PRINCIPAL FINDINGS: We developed a microprocessor-controlled artificial foot that captures some of the energy that is normally dissipated by the leg and "recycles" it as positive ankle work. In tests on subjects walking with an artificially-impaired ankle, a conventional prosthesis reduced ankle push-off work and increased net metabolic energy expenditure by 23% compared to normal walking. Energy recycling restored ankle push-off to normal and reduced the net metabolic energy penalty to 14%. CONCLUSIONS/SIGNIFICANCE: These results suggest that reduced ankle push-off contributes to the increased metabolic energy expenditure accompanying ankle impairments, and demonstrate that energy recycling can be used to reduce such cost.

  14. Covariant energy density functionals: the assessment of global performance across the nuclear landscape

    CERN Document Server

    Afanasjev, A V

    2015-01-01

    The assessment of the global performance of the state-of-the-art covariant energy density functionals and related theoretical uncertainties in the description of ground state observables has recently been performed. Based on these results, the correlations between global description of binding energies and nuclear matter properties of covariant energy density functionals have been studied in this contribution.

  15. Functional Integrals and Free Energy in sine-Gordon-Thirring Model with Impurity Coupling

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The free energy at low temperature in ID sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from perturbation expansion of functional determinant. Moreover, the free energy of massive model is calculated by use of an auxiliary Bose Geld method.

  16. Time Evolution of the Electron Swarm Energy Distribution Function

    Science.gov (United States)

    1989-06-28

    25 Characteristic energy c and mobility g in a pulsed electric field in air lasting 25 ns ....... ............................... 55 26...Characteristic energy E and mobility tz in a pulsed electric field in air lasting 100 ns ........ ............................... 56 27 Electron energy...originally thermal swarm in a rapidly varying pulsed electric field . We do so in air in spite of the fact that it stresses the Fokker-Planck

  17. Energy Availability and Reproductive Function in Female Endurance Athletes

    DEFF Research Database (Denmark)

    Melin, Anna Katarina

    health, but also included hypoglycaemia, hypercholesterolemia, and hypotension. The results indicated that diets lower in energy density, fat content, compact carbohydrate-rich foods and energy-containing drinks, together with higher fibre content, were associated with current low and reduced EA...

  18. Town planning parameters in the function of building energy efficiency

    Directory of Open Access Journals (Sweden)

    Bogdanović-Protić Ivana

    2015-01-01

    Full Text Available Energy efficient building is that consuming the least energy while providing comfort. The energy consumption of buildings, in general, as well as in Serbia, is among other things conditioned by the heating, cooling and lighting requirements with a goal of achieving of thermal and light comfort. Heating energy consumption is the result of heat loss and gain, and their values, in addition to other parameters, depend on town planning parameters. The paper focuses on the comparative analysis of impact of building different exposures to wind as well as on impact of the different prevailing orientations on energy efficiency of buildings. [Projekat Ministarstva nauke Republike Srbije, br. 36042: Optimizacija arhitektonskog i urbanističkog planiranja i projektovanja u funkciji održivog razvoja Srbije

  19. Functional Modeling of Perspectives on the Example of Electric Energy Systems

    DEFF Research Database (Denmark)

    Heussen, Kai

    2009-01-01

    The integration of energy systems is a proven approach to gain higher overall energy efficiency. Invariably, this integration will come with increasing technical complexity through the diversification of energy resources and their functionality. With the integration of more fluctuating renewable ...... which enables a reflection on system integration requirements independent of particular technologies. The results are illustrated on examples related to electric energy systems.......The integration of energy systems is a proven approach to gain higher overall energy efficiency. Invariably, this integration will come with increasing technical complexity through the diversification of energy resources and their functionality. With the integration of more fluctuating renewable...... energies higher system flexibility will also be necessary. One of the challenges ahead is the design of control architecture to enable the flexibility and to handle the diversity. This paper presents an approach to model heterogeneous energy systems and their control on the basis of purpose and functions...

  20. Sulfate attack in sewer pipes: Derivation of a concrete corrosion model via two-scale convergence

    CERN Document Server

    Fatima, Tasnim

    2010-01-01

    We explore the homogenization limit and rigorously derive upscaled equations for a microscopic reaction-diffusion system modeling sulfate corrosion in sewer pipes made of concrete. The system, defined in a periodically-perforated domain, is semi-linear, partially dissipative and weakly coupled via a non-linear ordinary differential equation posed on the solid-water interface at the pore level. Firstly, we show the well-posedness of the microscopic model. We then apply homogenization techniques based on two-scale convergence for an uniformly periodic domain and derive upscaled equations together with explicit formulae for the effective diffusion coefficients and reaction constants. We use a boundary unfolding method to pass to the homogenization limit in the non-linear ordinary differential equation. Finally, besides giving its strong formulation, we also prove that the upscaled two-scale model admits a unique solution.

  1. A two-scale finite element formulation for the dynamic analysis of heterogeneous materials

    Energy Technology Data Exchange (ETDEWEB)

    Ionita, Axinte [Los Alamos National Laboratory

    2008-01-01

    In the analysis of heterogeneous materials using a two-scale Finite Element Method (FEM) the usual assumption is that the Representative Volume Element (RVE) of the micro-scale is much smaller than the finite element discretization of the macro-scale. However there are situations in which the RVE becomes comparable with, or even bigger than the finite element. These situations are considered in this article from the perspective of a two-scale FEM dynamic analysis. Using the principle of virtual power, new equations for the fluctuating fields are developed in terms of velocities rather than displacements. To allow more flexibility in the analysis, a scaling deformation tensor is introduced together with a procedure for its determination. Numerical examples using the new approach are presented.

  2. A two-scale method for identifying mechanical parameters of composite materials with periodic configuration

    Institute of Scientific and Technical Information of China (English)

    J.Z.Cui; X.G.Yu

    2006-01-01

    In this paper,a two-scale method (TSM) is presented for identifying the mechanics parameters such as stiffness and strength of composite materials with small periodic configuration.Firstly,a formulation is briefly given for two-scale analysis (TSA) of the composite materials.And then a two-scale computation formulation of strains and stresses is developed by displacement solution with orthotropic material coefficients for three kinds of such composites structures,I.e.,the tension column with a square cross section,the bending cantilever with a rectangular cross section and the torsion column with a circle cross section.The strength formulas for the three kinds of structures are derived and the TSM procedure is discussed.Finally the numerical results of stiffness and strength are presented and compared with experimental data.It shows that the TSM method in this paper is feasible and valid for predicting both the stiffness and the strength of the composite materials with periodic configuration.

  3. Process metallurgy simulation for metal drawing process optimization by using two-scale finite element method

    Energy Technology Data Exchange (ETDEWEB)

    Nakamachi, Eiji; Yoshida, Takashi; Yamaguchi, Toshihiko; Morita, Yusuke [Dept. of Biomedical Engineering, Doshisha Univ., Kyotanabe, Kyoto, 610-0394 (Japan); Kuramae, Hiroyuki [Dept. of Technol. Management, Osaka Institute of Technol., Asahiku, Osaka, 535-8585 (Japan); Morimoto, Hideo [Furukawa Electric Co. Ltd., Okano, Nishiku, Yokohama, Kanagawa, 220-0073 (Japan)

    2014-10-06

    We developed two-scale FE analysis procedure based on the crystallographic homogenization method by considering the hierarchical structure of poly-crystal aluminium alloy metal. It can be characterized as the combination of two-scale structure, such as the microscopic polycrystal structure and the macroscopic elastic plastic continuum. Micro polycrystal structure can be modeled as a three dimensional representative volume element (RVE). RVE is featured as by 3×3×3 eight-nodes solid finite elements, which has 216 crystal orientations. This FE analysis code can predict the deformation, strain and stress evolutions in the wire drawing processes in the macro- scales, and further the crystal texture and hardening evolutions in the micro-scale. In this study, we analyzed the texture evolution in the wire drawing processes by our two-scale FE analysis code under conditions of various drawing angles of dice. We evaluates the texture evolution in the surface and center regions of the wire cross section, and to clarify the effects of processing conditions on the texture evolution.

  4. Process metallurgy simulation for metal drawing process optimization by using two-scale finite element method

    Science.gov (United States)

    Nakamachi, Eiji; Yoshida, Takashi; Kuramae, Hiroyuki; Morimoto, Hideo; Yamaguchi, Toshihiko; Morita, Yusuke

    2014-10-01

    We developed two-scale FE analysis procedure based on the crystallographic homogenization method by considering the hierarchical structure of poly-crystal aluminium alloy metal. It can be characterized as the combination of two-scale structure, such as the microscopic polycrystal structure and the macroscopic elastic plastic continuum. Micro polycrystal structure can be modeled as a three dimensional representative volume element (RVE). RVE is featured as by 3×3×3 eight-nodes solid finite elements, which has 216 crystal orientations. This FE analysis code can predict the deformation, strain and stress evolutions in the wire drawing processes in the macro- scales, and further the crystal texture and hardening evolutions in the micro-scale. In this study, we analyzed the texture evolution in the wire drawing processes by our two-scale FE analysis code under conditions of various drawing angles of dice. We evaluates the texture evolution in the surface and center regions of the wire cross section, and to clarify the effects of processing conditions on the texture evolution.

  5. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Pak, Michael V; Hammes-Schiffer, Sharon

    2017-05-04

    The development of approximate exchange-correlation functionals is critical for modern density functional theory. A recent analysis of atomic systems suggested that some modern functionals are straying from the path toward the exact functional because electron densities are becoming less accurate while energies are becoming more accurate since the year 2000. To investigate this trend for more chemically relevant systems, the electron densities in the bonding regions and the atomization energies are analyzed for a series of diatomic molecules with 90 different functionals. For hybrid generalized gradient approximation functionals developed since the year 2000, the errors in densities and atomization energies are decoupled; the accuracy of the energies remains relatively consistent while the accuracy of the densities varies significantly. Such decoupling is not observed for generalized gradient and meta-generalized gradient approximation functionals. Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems.

  6. Multifractal two-scale Cantor set model for slow solar wind turbulence in the outer heliosphere during solar maximum

    Directory of Open Access Journals (Sweden)

    W. M. Macek

    2011-05-01

    Full Text Available To quantify solar wind turbulence, we consider a generalized two-scale weighted Cantor set with two different scales describing nonuniform distribution of the kinetic energy flux between cascading eddies of various sizes. We examine generalized dimensions and the corresponding multifractal singularity spectrum depending on one probability measure parameter and two rescaling parameters. In particular, we analyse time series of velocities of the slow speed streams of the solar wind measured in situ by Voyager 2 spacecraft in the outer heliosphere during solar maximum at various distances from the Sun: 10, 30, and 65 AU. This allows us to look at the evolution of multifractal intermittent scaling of the solar wind in the distant heliosphere. Namely, it appears that while the degree of multifractality for the solar wind during solar maximum is only weakly correlated with the heliospheric distance, but the multifractal spectrum could substantially be asymmetric in a very distant heliosphere beyond the planetary orbits. Therefore, one could expect that this scaling near the frontiers of the heliosphere should rather be asymmetric. It is worth noting that for the model with two different scaling parameters a better agreement with the solar wind data is obtained, especially for the negative index of the generalized dimensions. Therefore we argue that there is a need to use a two-scale cascade model. Hence we propose this model as a useful tool for analysis of intermittent turbulence in various environments and we hope that our general asymmetric multifractal model could shed more light on the nature of turbulence.

  7. Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

    Science.gov (United States)

    Bubin, Sergiy; Adamowicz, Ludwik

    2008-03-21

    In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

  8. Genetic modulation of energy metabolism in birds through mitochondrial function

    NARCIS (Netherlands)

    Tieleman, B. Irene; Versteegh, Maaike A.; Fries, Anthony; Helm, Barbara; Dingemanse, Niels J.; Gibbs, H. Lisle; Williams, Joseph B.

    2009-01-01

    Despite their central importance for the evolution of physiological variation, the genetic mechanisms that determine energy expenditure in animals have largely remained unstudied. We used quantitative genetics to confirm that both mass-specific and whole-organism basal metabolic rate (BMR) were heri

  9. Study on energy demand function of korea considering replacement among energy sources and the structural changes of demand behavior

    Energy Technology Data Exchange (ETDEWEB)

    Moon, C.K. [Korea Energy Economics Institute, Euiwang (Korea, Republic of)

    1997-08-01

    If the necessity of careful study on energy function is mentioned, it should be stressed that energy investment not only needs a long gestation period but also, acts as the bottleneck in the production capacity of an economy when investment is not enough. Thereby, the adverse effect of an energy supply shortage is very big. Especially, the replacement/supplemental relationship between energy and capital which corresponds to the movement on the iso-quanta curve is believed to have a direct relation with the answer as to whether long-term economic development would be possible under an energy crisis and its influence on technology selection. Furthermore, the advantages of technological advances which correspond to the movement on the iso-quanta curve has a direct relation with the question whether long-term economic development would be possible under an energy crisis depending on whether its direction is toward energy-saving or energy-consuming. This study tackles the main issues and outlines of the quantitative approach method based on the accounting approach method for modeling energy demand, quantitative economics approach method, and production model. In order to model energy demand of the Korean manufacturing industry, related data was established and a positive analytical model is completed and presented based on these. 122 refs., 10 tabs.

  10. Experimental parameterization of an energy function for the simulation of unfolded proteins

    DEFF Research Database (Denmark)

    Norgaard, A.B.; Ferkinghoff-Borg, Jesper; Lindorff-Larsen, K.

    2008-01-01

    The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle...... and can be applied to a range of experimental data and energy functions including the force fields used in molecular dynamics simulations....

  11. Configuration Mixing within the Energy Density Functional Formalism: Removing Spurious Contributions from Non-Diagonal Energy Kernels

    CERN Document Server

    Lacroix, D; Bender, M

    2008-01-01

    Multi-reference calculations along the lines of the Generator Coordinate Method or the restoration of broken symmetries within the nuclear Energy Density Functional (EDF) framework are becoming a standard tool in nuclear structure physics. These calculations rely on the extension of a single-reference energy functional, of the Gogny or the Skyrme types, to non-diagonal energy kernels. There is no rigorous constructive framework for this extension so far. The commonly accepted way proceeds by formal analogy with the expressions obtained when applying the generalized Wick theorem to the non-diagonal matrix element of a Hamilton operator between two product states. It is pointed out that this procedure is ill-defined when extended to EDF calculations as the generalized Wick theorem is taken outside of its range of applicability. In particular, such a procedure is responsible for the appearance of spurious divergences and steps in multi-reference EDF energies, as was recently observed in calculations restoring pa...

  12. Two-scale cost efficiency optimization of 5G wireless backhaul networks

    OpenAIRE

    Ge, Xiaohu; Tu, Song; Mao, Guoqiang; Lau, Vincent K. N.; Pan, Linghui

    2016-01-01

    To cater for the demands of future fifth generation (5G) ultra-dense small cell networks, the wireless backhaul network is an attractive solution for the urban deployment of 5G wireless networks. Optimization of 5G wireless backhaul networks is a key issue. In this paper we propose a two-scale optimization solution to maximize the cost efficiency of 5G wireless backhaul networks. Specifically, the number and positions of gateways are optimized in the long time scale of 5G wireless backhaul ne...

  13. Two-scale cost efficiency optimization of 5G wireless backhaul networks

    OpenAIRE

    Ge, Xiaohu; Tu, Song; Mao, Guoqiang; Lau, Vincent K. N.; Pan, Linghui

    2016-01-01

    To cater for the demands of future fifth generation (5G) ultra-dense small cell networks, the wireless backhaul network is an attractive solution for the urban deployment of 5G wireless networks. Optimization of 5G wireless backhaul networks is a key issue. In this paper we propose a two-scale optimization solution to maximize the cost efficiency of 5G wireless backhaul networks. Specifically, the number and positions of gateways are optimized in the long time scale of 5G wireless backhaul ne...

  14. Functional zinc oxide nanostructures for electronic and energy applications

    Science.gov (United States)

    Prasad, Abhishek

    ZnO has proven to be a multifunctional material with important nanotechnological applications. ZnO nanostructures can be grown in various forms such as nanowires, nanorods, nanobelts, nanocombs etc. In this work, ZnO nanostructures are grown in a double quartz tube configuration thermal Chemical Vapor Deposition (CVD) system. We focus on functionalized ZnO Nanostructures by controlling their structures and tuning their properties for various applications. The following topics have been investigated: (1) We have fabricated various ZnO nanostructures using a thermal CVD technique. The growth parameters were optimized and studied for different nanostructures. (2) We have studied the application of ZnO nanowires (ZnONWs) for field effect transistors (FETs). Unintentional n-type conductivity was observed in our FETs based on as-grown ZnO NWs. We have then shown for the first time that controlled incorporation of hydrogen into ZnO NWs can introduce p-type characters to the nanowires. We further found that the n-type behaviors remained, leading to the ambipolar behaviors of hydrogen incorporated ZnO NWs. Importantly, the detected p- and n- type behaviors are stable for longer than two years when devices were kept in ambient conditions. All these can be explained by an ab initio model of Zn vacancy-Hydrogen complexes, which can serve as the donor, acceptors, or green photoluminescence quencher, depend on the number of hydrogen atoms involved. (3) Next ZnONWs were tested for electron field emission. We focus on reducing the threshold field (Eth) of field emission from non-aligned ZnO NWs. As encouraged by our results on enhancing the conductivity of ZnO NWs by hydrogen annealing described in Chapter 3, we have studied the effect of hydrogen annealing for improving field emission behavior of our ZnO NWs. We found that optimally annealed ZnO NWs offered much lower threshold electric field and improved emission stability. We also studied field emission from ZnO NWs at moderate

  15. Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data

    Science.gov (United States)

    Yoo, Ji Ho; Köckert, Hansjochen; Mullaney, John C.; Stephens, Susanna L.; Evans, Corey J.; Walker, Nicholas R.; Le Roy, Robert. J.

    2016-12-01

    Pure rotational spectra of PbI and InI are interpreted to yield a full analytic potential energy function for each molecule. Rotational spectra for PbI have been retrieved from literature sources to perform the analysis. Rotational transition frequencies for excited vibrational states of InI (0 program, dPOTFIT. The well-depth parameter, De , is fixed at a literature value, while values of the equilibrium distance re and EMO exponent-coefficient expansion (potential-shape) parameters are determined from the fits. Comparison with potential functions determined after including older mid-IR and visible electronic transition data shows that our analysis of the pure microwave data alone yields potential energy functions that accurately predict (to better than 1%) the overtone vibrational energies far beyond the range spanned by the levels for which the microwave data is available.

  16. AMPK : a master energy regulator for gonadal functions.

    Directory of Open Access Journals (Sweden)

    Michael eBertoldo

    2015-07-01

    Full Text Available From c.elegans to mammals (including humans, nutrition and energy metabolism strongly influence reproduction. At the cellular level, some detectors of energy status indicate whether energy reserves are abundant (obesity, or poor (diet restriction. One of these detectors is AMPK (5 'AMP-activated protein kinase, a protein kinase activated by ATP deficiency but also by several natural substances such as polyphenols or synthetic molecules like metformin, used in the treatment of insulin resistance. AMPK is expressed in muscle and liver, but also in the ovary and testis. This review focuses on the main effects of AMPK identified in gonadal cells. We describe the role of AMPK in gonadal steroidogenesis, in proliferation and survival of somatic gonadal cells and in the maturation of oocytes or spermatozoa. We discuss also the role of AMPK in germ and somatic cell interactions within the cumulus-oocyte complex and in the blood testis barrier. Finally, the interface in the gonad between AMPK and modification of metabolism is reported and discussion about the role of AMPK on fertility, in regards to the treatment of infertility associated with insulin resistance (male obesity, polycystic ovary syndrome.

  17. AMPK: a master energy regulator for gonadal function

    Science.gov (United States)

    Bertoldo, Michael J.; Faure, Melanie; Dupont, Joëlle; Froment, Pascal

    2015-01-01

    From C. elegans to mammals (including humans), nutrition and energy metabolism significantly influence reproduction. At the cellular level, some detectors of energy status indicate whether energy reserves are abundant (obesity), or poor (diet restriction). One of these detectors is AMPK (5′ AMP-activated protein kinase), a protein kinase activated by ATP deficiency but also by several natural substances such as polyphenols or synthetic molecules like metformin, used in the treatment of insulin resistance. AMPK is expressed in muscle and liver, but also in the ovary and testis. This review focuses on the main effects of AMPK identified in gonadal cells. We describe the role of AMPK in gonadal steroidogenesis, in proliferation and survival of somatic gonadal cells and in the maturation of oocytes or spermatozoa. We discuss also the role of AMPK in germ and somatic cell interactions within the cumulus-oocyte complex and in the blood testis barrier. Finally, the interface in the gonad between AMPK and modification of metabolism is reported and discussion about the role of AMPK on fertility, in regards to the treatment of infertility associated with insulin resistance (male obesity, polycystic ovary syndrome). PMID:26236179

  18. Formation energies of rutile metal dioxides using density functional theory

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Hansen, Heine Anton; Rossmeisl, Jan

    2009-01-01

    We apply standard density functional theory at the generalized gradient approximation (GGA) level to study the stability of rutile metal oxides. It is well known that standard GGA exchange and correlation in some cases is not sufficient to address reduction and oxidation reactions. Especially...... and due to a more accurate description of exchange for this particular GGA functional compared to PBE. Furthermore, we would expect the self-interaction problem to be largest for the most localized d orbitals; that means the late 3d metals and since Co, Fe, Ni, and Cu do not form rutile oxides...

  19. [The development and validation of two scales on retribution practices: PRG-13 and PRE-21].

    Science.gov (United States)

    Boada-Grau, Joan; Costa-Solé, Jordi; Gil-Ripoll, Carme; Vigil-Colet, Andreu

    2012-01-01

    The present study outlines the development process of two scales that measure general and specific retribution practices in organisations. Historically, retribution has been the subject of research of other social sciences such as Sociology and Business Administration. In Psychology, and more specifically in Work and Organisational Psychology, there are hardly any studies or inventories designed to evaluate retribution practices. In order to accomplish the objectives, a sample of 237 employees was selected, 42.6% of whom were women and 57.4% were men. We performed and exploratory factorial analysis using principal axis factoring as extraction method and an oblique rotation (oblimin) to analyse the two scales. The former is made up of four factors and the latter is a two-factor scale. The reliability coefficients of the six subscales we obtained ranged between .72 and .89. External validity was analysed using the correlations obtained between the two inventories and the Balanced Scorecard. The two tools were found to be two potentially useful scales to evaluate retribution practices.

  20. Green’s functions and energy eigenvalues for delta-perturbed space-fractional quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Nayga, M. M., E-mail: mnayga@nip.upd.edu.ph; Esguerra, J. P. [National Institute of Physics, University of the Philippines-Diliman, Quezon City (Philippines)

    2016-02-15

    Starting from the propagator, we introduced a time-ordered perturbation expansion and employed Wick rotation to obtain a general energy-dependent Green’s function expressions for space-fractional quantum systems with Dirac delta-function perturbation. We then obtained the Green’s functions and equations for the bound state energies for the space-fractional Schrödinger equation with single and double Dirac delta well potentials and the delta-perturbed infinite well.

  1. A universal potential energy function and precise calculations on the molecular spectra

    Institute of Scientific and Technical Information of China (English)

    Yu Changfeng; Yan Kun; Liu Daizhi

    2008-01-01

    By using a function with a phase factor, a universal analytic potential energy function applied to the interactions between diatoms or molecules is derived and six kinds of potential curves of common shapes are obtained by adjusting the phase factor. The spectroscopic parameters of ten diatomic molecules are calculated by using the potential energy function; as a consequence, all calculation results are in good agreement with experimental data.

  2. A two-order and two-scale computation method for nonselfadjoint elliptic problems with rapidly oscillatory coefficients

    Institute of Scientific and Technical Information of China (English)

    Fang SU; Jun-zhi CUI; Zhan XU

    2009-01-01

    The purpose of this paper is to solve nonselfadjoint elliptic problems with rapidly oscillatory coefficients. A two-order and two-scale approximate solution expression for nonselfadjoint elliptic problems is considered, and the error estimation of the two-order and two-scale approximate solution is derived. The numerical result shows that the presented approximation solution is effective.

  3. Function and impact of weather files on energy demand simulations

    Directory of Open Access Journals (Sweden)

    Alex González Cáceres

    2013-12-01

    Full Text Available Actualmente se han desarrollado distintos tipos de archivos climáticos para su uso en simulaciones energéticas, cuyo origen depende principalmente de las estaciones meteorológicas, variables ambientales, algoritmos de interpolación y periodos considerados. En atención a esta diversidad cabe preguntarse cuáles son los más apropiados para su utilización en estudios de esta naturaleza para viviendas en Chile, y en particular, para la ciudad de Concepción. Se presenta un análisis comparativo, desarrollado en el contexto del proyecto Fondef D10I10251 , entre tres fuentes de archivos climáticos para Concepción, el primero obtenido a través de la página web de EERE, (U.S. DOE Energy Efficiency and Renewable Energy, el segundo desarrollado por Meteonorm y el último generado a través de los datos proporcionados por un centro de observación geodésica ubicado en Concepción (TIGO. Se puede observar que el origen y método de obtención de datos para la ciudad de Concepción en Chile puede generar diferencias en la demanda de un 24,8%, que en este caso corresponde a 41,34 kWh/m2.

  4. Probing quantum correlation functions through energy-absorption interferometry

    Science.gov (United States)

    Withington, S.; Thomas, C. N.; Goldie, D. J.

    2017-08-01

    An interferometric technique is described for determining the spatial forms of the individual degrees of freedom through which a many-body system can absorb energy from its environment. The method separates out the spatial forms of the coherent excitations present at any single frequency; it is not necessary to sweep the frequency and then infer the spatial forms of possible excitations from resonant absorption features. The system under test is excited with two external sources, which create generalized forces, and the fringe in the total power dissipated is measured as the relative phase between the sources is varied. If the complex fringe visibility is measured for different pairs of source locations, the anti-Hermitian part of the complex-valued nonlocal correlation tensor can be determined, which can then be decomposed to give the natural dynamical modes of the system and their relative responsivities. If each source in the interferometer creates a different kind of force, the spatial forms of the individual excitations that are responsible for cross-correlated response can be found. The technique is related to holography, but measures the state of coherence to which the system is maximally sensitive. It can be applied across a wide range of wavelengths, in a variety of ways, to homogeneous media, thin films, patterned structures, and components such as sensors, detectors, and energy-harvesting absorbers.

  5. Nanoscale friction as a function of activation energies

    Science.gov (United States)

    Chong, W. W. F.; Rahnejat, H.

    2015-12-01

    Understanding the scale-dependence of friction is increasingly viewed as a critical quest. With progressively thinner films, mixed and boundary regimes of lubrication have become commonplace. Therefore, at the micro-scale a greater need for mitigating friction is desired in order to improve operational efficiency of many machines and mechanisms. Furthermore, there is a growing tendency to use low friction hard wear-resistant advanced coatings to guard against wear. In parallel, there has been much attention paid to lubricant rheology and formulation. However, only in recent times there has been an emerging view of lubricant-surface combination as a system. In this perspective it is essential to relate the observed and measured friction at component level to the underlying interactions in micro/nano-scales. This is the approach in this paper. Observed phenomenon at micro-scale are related back to the activation energies of lubricant-surface system, providing in particular results for surface modified Ni-SiC coated specimen in combination with formulated lubricants, the combination of which represent the lubricant-surface system of choice in cylinders of high performance race engine. The nano-scale conjunction of an AFM tip with lubricated surface-engineered specimen, subjected to various conjunctional loading and sliding kinematics is investigated. It is shown that the measured frictional characteristics can be adequately described in terms of activation energies in line with the Eyring’s thermal activation model for cases of fairly smooth asperity tip contact conjunctions.

  6. Four-point correlation function of stress-energy tensors in N=4 superconformal theories

    CERN Document Server

    Korchemsky, G P

    2015-01-01

    We derive the explicit expression for the four-point correlation function of stress-energy tensors in four-dimensional N=4 superconformal theory. We show that it has a remarkably simple and suggestive form allowing us to predict a large class of four-point correlation functions involving the stress-energy tensor and other conserved currents. We then apply the obtained results on the correlation functions to computing the energy-energy correlations, which measure the flow of energy in the final states created from the vacuum by a source. We demonstrate that they are given by a universal function independent of the choice of the source. Our analysis relies only on N=4 superconformal symmetry and does not use the dynamics of the theory.

  7. Excitation and ionization energies of substituted anilines calculated with density functional theory

    Directory of Open Access Journals (Sweden)

    Yuji Takahata

    2010-06-01

    Full Text Available Valence electron singlet excitation energies (VEExE, valence electron ionization energies (VEIE, core electron binding energies (CEBE, and non-resonant X-ray emission energies of substituted anilines and related molecules were calculated using density functional theory (DFT. The energy calculations were done with TZP basis set of Slater Type Orbitals. PW86x-PW91c, turned out to be the best XC functional among eight functionals tested for time dependent DFT (TDDFT calculation of the singlet excitation energies of the substituted anilines. Using the XC functional, average absolute deviation (AAD from experiment was 0.223 eV for eighteen cases with maximum absolute deviation of 0.932 eV. The valence electron ionization energies of the substituted benzenes were calculated by ΔSCF method with PW86x-PW91c. AAD from experiment was 0.21 eV. The CEBEs were calculated with the previously established method, named as scheme 2003. ΔCEBE(SMS,, sum of mono substituted (SMS CEBE shift, and mutual interference effect (MIE were defined and their values were calculated. Magnitude of MIE provides the degree of mutual interference between two substituents in a phenyl ring. Average absolute value of MIE was ca. 0.1 eV for the three isomers of phenetidine. Using the calculated valence electron ionization energies and the core electron binding energies of one of the phenetidines, some X-ray emission energies were calculated.

  8. Beyond Leptin: Emerging Candidates for the Integration of Metabolic and Reproductive Function during Negative Energy Balance.

    Science.gov (United States)

    True, Cadence; Grove, Kevin L; Smith, M Susan

    2011-01-01

    Reproductive status is tightly coupled to metabolic state in females, and ovarian cycling in mammals is halted when energy output exceeds energy input, a metabolic condition known as negative energy balance. This inhibition of reproductive function during negative energy balance occurs due to suppression of gonadotropin-releasing hormone (GnRH) release in the hypothalamus. The GnRH secretagogue kisspeptin is also inhibited during negative energy balance, indicating that inhibition of reproductive neuroendocrine circuits may occur upstream of GnRH itself. Understanding the metabolic signals responsible for the inhibition of reproductive pathways has been a compelling research focus for many years. A predominant theory in the field is that the status of energy balance is conveyed to reproductive neuroendocrine circuits via the adipocyte hormone leptin. Leptin is stimulatory for GnRH release and lower levels of leptin during negative energy balance are believed to result in decreased stimulatory drive for GnRH cells. However, recent evidence found that restoring leptin to physiological levels did not restore GnRH function in three different models of negative energy balance. This suggests that although leptin may be an important permissive signal for reproductive function as indicated by many years of research, factors other than leptin must critically contribute to negative energy balance-induced reproductive inhibition. This review will focus on emerging candidates for the integration of metabolic status and reproductive function during negative energy balance.

  9. Casimir interaction energies for magneto-electric \\delta-function plates

    CERN Document Server

    Milton, Kimball A; Schaden, Martin; Shajesh, K V

    2013-01-01

    We present boundary conditions for the electromagnetic fields on a \\delta-function plate, having both electric and magnetic properties, sandwiched between two magneto-electric semi-infinite half spaces. The optical properties for an isolated \\delta-function plate are shown to be independent of the longitudinal material properties of the plate. The Casimir-Polder energy between an isotropically polarizable atom and a magneto-electric \\delta-function plate is attractive for a purely electric \\delta-function plate, repulsive for a purely magnetic \\delta-function plate, and vanishes for the simultaneous perfect conductor limit of both electric and magnetic properties of the \\delta-function plate. The interaction energy between two identical \\delta-function plates is always attractive. It can be attractive or repulsive when the plates have electric and magnetic properties interchanged and reproduces Boyer's result for the interaction energy between perfectly conducting electric and magnetic plates. The change in t...

  10. Free-energy functional of the Debye-H\\"uckel model of simple fluids

    CERN Document Server

    Piron, R

    2016-01-01

    The Debye-H\\"uckel approximation to the free-energy of a simple fluid is written as a functional of the pair correlation function. This functional can be seen as the Debye-H\\"uckel equivalent to the functional derived in the hyper-netted chain framework by Morita and Hiroike, as well as by Lado. It allows one to obtain the Debye-H\\"uckel integral equation through a minimization with respect to the pair correlation function, leads to the correct form of the internal energy, and fulfills the virial theorem.

  11. Hadron energy resolution as a function of iron plate thickness at ICAL

    CERN Document Server

    Mohan, Lakshmi S; Devi, Moon Moon; Kaur, Daljeet; Choubey, Sandhya; Dighe, Amol; Indumathi, D; Murthy, M V N; Naimuddin, Md

    2014-01-01

    We report on a detailed study of the hadron energy resolution as a function of the thickness of the absorber plates for the proposed Iron Calorimeter (ICAL) detector at the India-based Neutrino Observatory (INO). We compare the hadron resolutions obtained with absorber thicknesses in the range 1.5 -- 8 cm for neutrino interactions in the energy range 2 -- 15 GeV, which is relevant to hadron production in atmospheric neutrino interactions. We find that at lower energies, the thickness dependence of energy resolution is steeper than at higher energies, however there is a constant contribution that dominates at the lower thicknesses discussed in this paper. As a result, the gain in hadron energy resolution with decreasing plate thickness is marginal. We present the results in the form of fits to a function with energy-dependent exponent.

  12. Spectroscopic properties of nuclear skyrme energy density functionals.

    Science.gov (United States)

    Tarpanov, D; Dobaczewski, J; Toivanen, J; Carlsson, B G

    2014-12-19

    We address the question of how to improve the agreement between theoretical nuclear single-particle energies (SPEs) and observations. Empirically, in doubly magic nuclei, the SPEs can be deduced from spectroscopic properties of odd nuclei that have one more or one less neutron or proton. Theoretically, bare SPEs, before being confronted with observations, must be corrected for the effects of the particle vibration coupling (PVC). In the present work, we determine the PVC corrections in a fully self-consistent way. Then, we adjust the SPEs, with PVC corrections included, to empirical data. In this way, the agreement with observations, on average, improves; nevertheless, large discrepancies still remain. We conclude that the main source of disagreement is still in the underlying mean fields, and not in including or neglecting the PVC corrections.

  13. Evaluation of the Effects of Different Energy Drinks and Coffee on Endothelial Function.

    Science.gov (United States)

    Molnar, Janos; Somberg, John C

    2015-11-01

    Endothelial function plays an important role in circulatory physiology. There has been differing reports on the effect of energy drink on endothelial function. We set out to evaluate the effect of 3 energy drinks and coffee on endothelial function. Endothelial function was evaluated in healthy volunteers using a device that uses digital peripheral arterial tonometry measuring endothelial function as the reactive hyperemia index (RHI). Six volunteers (25 ± 7 years) received energy drink in a random order at least 2 days apart. Drinks studied were 250 ml "Red Bull" containing 80 mg caffeine, 57 ml "5-hour Energy" containing 230 mg caffeine, and a can of 355 ml "NOS" energy drink containing 120 mg caffeine. Sixteen volunteers (25 ± 5 years) received a cup of 473 ml coffee containing 240 mg caffeine. Studies were performed before drink (baseline) at 1.5 and 4 hours after drink. Two of the energy drinks (Red Bull and 5-hour Energy) significantly improved endothelial function at 4 hours after drink, whereas 1 energy drink (NOS) and coffee did not change endothelial function significantly. RHI increased by 82 ± 129% (p = 0.028) and 63 ± 37% (p = 0.027) after 5-hour Energy and Red Bull, respectively. The RHI changed after NOS by 2 ± 30% (p = 1.000) and by 7 ± 30% (p = 1.000) after coffee. In conclusion, some energy drinks appear to significantly improve endothelial function. Caffeine does not appear to be the component responsible for these differences.

  14. Analytical potential energy function for the Br + H{sub 2} system

    Energy Technology Data Exchange (ETDEWEB)

    Kurosaki, Yuzuru [Japan Atomic Energy Research Inst., Kizu, Kyoto (Japan). Kansai Research Establishment

    2001-10-01

    Analytical functions with a many-body expansion for the ground and first-excited-state potential energy surfaces for the Br+H{sub 2} system are newly presented in this work. These functions describe the abstraction and exchange reactions qualitatively well, although it has been found that the function for the ground-state potential surface is still quantitatively unsatisfactory. (author)

  15. New parameterization of Skyrme's interaction for regularized multi-reference energy density functional calculations

    CERN Document Server

    Washiyama, K; Avez, B; Bender, M; Heenen, P -H; Hellemans, V

    2012-01-01

    [Background] Symmetry restoration and configuration mixing in the spirit of the generator coordinate method based on energy density functionals have become widely used techniques in low-energy nuclear structure physics. Recently, it has been pointed out that these techniques are ill-defined for standard Skyrme functionals, and a regularization procedure has been proposed to remove the resulting spuriosities from such calculations. This procedure imposes an integer power of the density for the density dependent terms of the functional. At present, only dated parameterizations of the Skyrme interaction fulfill this condition. [Purpose] To construct a set of parameterizations of the Skyrme energy density functional for multi-reference energy density functional calculations with regularization using the state-of-the-art fitting protocols. [Method] The parameterizations were adjusted to reproduce ground state properties of a selected set of doubly magic nuclei and properties of nuclear matter. Subsequently, these ...

  16. Reviewing deaths in British and US hospitals: a study of two scales for assessing preventability

    Science.gov (United States)

    Manaseki-Holland, Semira; Lilford, Richard J; Bishop, Jonathan R B; Girling, Alan J; Chen, Yen-Fu; Hofer, Timothy P

    2017-01-01

    Background Standardised mortality ratios do not provide accurate measures of preventable mortality. This has generated interest in using case notes to assess the preventable component of mortality. But, different methods of measurement have not been compared. We compared the reliability of two scales for assessing preventability and the correspondence between them. Methods Medical specialists reviewed case notes of patients who had died in hospital, using two instruments: a five-point Likert scale and a continuous (0–100) scale of preventability. To enhance generalisability, we used two different hospital datasets with different types of acute medical patients across different epochs, and in two jurisdictions (UK and USA). We investigated the reliability of measurement and correspondence of preventability estimates across the two scales. Ordinal mixed effects regression methods were used to analyse the Likert scale and to calibrate it against the continuous scale. We report the estimates of the probability a death could have been prevented, accounting for reviewer inconsistency. Results Correspondence between the two scales was strong; the Likert categories explained most of the variation (76% UK, 73% USA) in the continuous scale. Measurement reliability was low, but similar across the two instruments in each dataset (intraclass correlation: 0.27, UK; 0.23, USA). Adjusting for the inconsistency of reviewer judgements reduced the proportion of cases with high preventability, such that the proportion of all deaths judged probably or definitely preventable on the balance of probability was less than 1%. Conclusions The correspondence is high between a Likert and a continuous scale, although the low reliability of both would suggest careful measurement design would be needed to use either scale. Few to no cases are above the threshold when using a balance of probability approach to determining a preventable death, and in any case, there is little evidence supporting

  17. Image Fusion Based on the \\({\\Delta ^{ - 1}} - T{V_0}\\ Energy Function

    Directory of Open Access Journals (Sweden)

    Qiwei Xie

    2014-11-01

    Full Text Available This article proposes a \\({\\Delta^{-1}}-T{V_0}\\ energy function to fuse a multi-spectral image with a panchromatic image. The proposed energy function consists of two components, a \\(TV_0\\ component and a \\(\\Delta^{-1}\\ component. The \\(TV_0\\ term uses the sparse priority to increase the detailed spatial information; while the \\({\\Delta ^{ - 1}}\\ term removes the block effect of the multi-spectral image. Furthermore, as the proposed energy function is non-convex, we also adopt an alternative minimization algorithm and the \\(L_0\\ gradient minimization to solve it. Experimental results demonstrate the improved performance of the proposed method over existing methods.

  18. The Changes of Energy Interactions between Nucleus Function and Mitochondria Functions Causing Transmutation of Chronic Inflammation into Cancer Metabolism.

    Science.gov (United States)

    Ponizovskiy, Michail R

    2016-01-01

    Interactions between nucleus and mitochondria functions induce the mechanism of maintenance stability of cellular internal energy according to the first law of thermodynamics in able-bodied cells and changes the mechanisms of maintenance stability of cellular internal energy creating a transition stationary state of ablebodied cells into quasi-stationary pathologic states of acute inflammation transiting then into chronic inflammation and then transmuting into cancer metabolism. The mechanisms' influences of intruding etiologic pathologic agents (microbe, virus, etc.) lead to these changes of energy interactions between nucleus and mitochondria functions causing general acute inflammation, then passing into local chronic inflammation, and reversing into cancer metabolism transmutation. Interactions between biochemical processes and biophysical processes of cellular capacitors' operations create a supplementary mechanism of maintenance stability of cellular internal energy in the norm and in pathology. Discussion of some scientific works eliminates doubts of the authors of these works.

  19. Functional Domain Walls as Active Elements for Energy Technology

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Junqiao [Univ. of California, Berkeley, CA (United States)

    2016-10-12

    In the past five years in the duration of this project (July 2011-July 2016), we have made a wide range of achievements in both basic research and energy applications along the direction planned in the original proposal. These achievements were reflected by 13 articles published in peer-reviewed journals including Nature Communications, Nano Letters, etc., and one currently in revision at Science. These papers have been accumulatively cited for more than 660 times as of October 2016, according to Web of Science statistics. Specifically, we have made impactful discoveries in the following fields. Basic Research. We have investigated in depth the materials physics of the representative quantum material, VO2, on which most of our project is anchored. We have discovered that independent diffusion of heat and charge in the absence of quasiparticles in metallic VO2 leads to an anomalously low electronic thermal conductivity, dramatically violating the Wiedemann-Franz law, which is a robust law governing behavior of normal conductors stating that free electrons transport heat proportionally to the charge they transport. In addition, we have discovered a peculiar thermal rectification effect based on its phase transition, as well as a gating response of the phase transition. In parallel to the work on VO2, we have also made breakthroughs in investigation of transition metal dichalcogenides (TMDs): we have experimentally demonstrate a strong anisotropy in in-plane thermal conductivity of black phosphorous, discovered a new, unusual member of the TMDs family, ReS2, where the bulk behaves as monolayers due to electronic and vibrational decoupling, unusual interaction between physi-sorbed molecules and 2D semiconductors, and thermally driven crossover from indirect toward direct bandgap in some 2D TMDs. Applications. Based on the understanding and knowledge gained from the basic investigation, we have developed novel tools and

  20. Reverse energy partitioning—An efficient algorithm for computing the density of states, partition functions, and free energy of solids

    Science.gov (United States)

    Do, Hainam; Wheatley, Richard J.

    2016-08-01

    A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction ("upward") into subdivisions whose integrated density of states is known. When combined with the density of states computed from the "downward" energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The method is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.

  1. Towards an efficient two-scale approach to model technical textiles

    Science.gov (United States)

    Fillep, Sebastian; Mergheim, Julia; Steinmann, Paul

    2017-03-01

    The paper proposes and investigates an efficient two-scale approach to describe the material behavior of technical textiles. On the macroscopic scale the considered textile materials are modeled as homogeneous by means of shell elements. The heterogeneous microstructure, which consists e.g. of woven fibers, is explicitly resolved in representative volume elements (RVE). A shell-specific homogenization scheme is applied to connect the macro and the micro scale. The simultaneous solution of the macroscopic and the nonlinear microscopic simulations, e.g. by means of the FE^2-method, is very expensive. Therefore, a different approach is applied here: the macro constitutive response is computed in advance and tabulated for a certain RVE and for different loading scenarios. These homogenized stress and tangent values are then used in a macroscopic simulation without the need to explicitly resort to the microscopic simulations. The efficiency of the approach is analyzed by means of numerical examples.

  2. Impedance Matching for Discrete, Periodic Media and Application to Two-Scale Wave Propagation Models

    Science.gov (United States)

    Thirunavukkarasu, Senganal

    This dissertation introduces the idea of an equivalent continuous medium (ECM) that has the same impedance as that of an unbounded discrete periodic medium. Contrary to existing knowledge, we constructively show that it is indeed possible to achieve perfect matching for periodic and discrete media. We present analytical results relating the propagation characteristics of periodic media and the corresponding ECM, leading to the development of numerical methods for wave propagation in these media. In this dissertation, we present the main idea of ECM and apply it, with mixed results, to seemingly different problems requiring effective numerical methods for modeling wave propagation in unbounded media. An immediate application of ECM is in developing absorbing boundary conditions (ABCs) for wave propagation in unbounded discrete media. Using the idea of ECM, and building on class of continuous ABCs called perfectly matched discrete layers (PMDL), we propose a new class of discrete ABCs called discrete PMDL and develop frequency domain formulations that are shown to be superior to continuous ABCs. Another application that is explored in this dissertation is the design of interface conditions for concurrent coupling of two-scale wave propagation models, e.g. Atomistic-to-Continuum (AtC) coupling. We propose a domain-decomposition (DD) approach and develop accurate interface conditions that are critical for the concurrent coupling of the two-scale models. It turns out that time-domain discrete ABCs are key to the the accuracy of these interface conditions. Since discrete PMDL is well-posed and accurate for the model problem, we build on it to propose an efficient and accurate interface condition for two-scale wave propagation models. Although many open problems remain with respect to implementation, we believe that the proposed DD based approach is a good first step towards achieving efficient coupling of two-scale wave propagation models. Time-domain discrete PMDL can

  3. Polarimetric entropy of the ocean surface with a two-scale scattering model

    Institute of Scientific and Technical Information of China (English)

    WANG Wenguang; LI Haiyan; SONG Xingai

    2014-01-01

    The relationships among an ocean wave spectrum, a fully polarimetric coherence matrix, and radar pa-rameters are deduced with an electromagnetic wave theory. Furthermore, the relationship between the polarimetric entropy and ocean wave spectrum is established based on the definition of entropy and a two-scale scattering model of the ocean surface. It is the first time that the polarimetric entropy of the ocean surface is presented in theory. Meanwhile, the relationships among the fully polarimetric entropy and the parameters related to radar and ocean are discussed. The study is the basis of further monitoring targets on the ocean surface and deriving oceanic information with the entropy from the ocean surface. The con-trast enhancement between human-made targets and the ocean surface with the entropy is presented with quad-pol airborne synthetic aperture radar (AIRSAR) data.

  4. Towards an efficient two-scale approach to model technical textiles

    Science.gov (United States)

    Fillep, Sebastian; Mergheim, Julia; Steinmann, Paul

    2016-11-01

    The paper proposes and investigates an efficient two-scale approach to describe the material behavior of technical textiles. On the macroscopic scale the considered textile materials are modeled as homogeneous by means of shell elements. The heterogeneous microstructure, which consists e.g. of woven fibers, is explicitly resolved in representative volume elements (RVE). A shell-specific homogenization scheme is applied to connect the macro and the micro scale. The simultaneous solution of the macroscopic and the nonlinear microscopic simulations, e.g. by means of the FE^2 -method, is very expensive. Therefore, a different approach is applied here: the macro constitutive response is computed in advance and tabulated for a certain RVE and for different loading scenarios. These homogenized stress and tangent values are then used in a macroscopic simulation without the need to explicitly resort to the microscopic simulations. The efficiency of the approach is analyzed by means of numerical examples.

  5. A critique and comparison of two scales from fifteen years of studying compulsive buying.

    Science.gov (United States)

    Manolis, Chris; Roberts, James A; Kashyap, Vishal

    2008-02-01

    Compulsive buying is an important construct in marketing that has far-reaching personal and social implications. The profile of the adult compulsive buyer in the literature is based largely on the 1992 Faber and O'Guinn Compulsive Buying Scale. A second compulsive buying scale by Edwards has also been used but sparingly. Empirical research conducted over that past 15 years with these two scales shows that, although both scales were designed to measure compulsive buying, the two appear to be different operationalizations of the construct. The present review raises several psychometric issues about both scales. Their robustness is crucial to a clear understanding of the antecedents and consequences of compulsive buying. Directions for research are added.

  6. An Efficient Two-Scale Hybrid Embedded Fracture Model for Shale Gas Simulation

    KAUST Repository

    Amir, Sahar

    2016-12-27

    Natural and hydraulic fractures existence and state differs on a reservoir-by-reservoir or even on a well-by-well basis leading to the necessity of exploring the flow regimes variations with respect to the diverse fracture-network shapes forged. Conventional Dual-Porosity Dual-Permeability (DPDP) schemes are not adequate to model such complex fracture-network systems. To overcome this difficulty, in this paper, an iterative Hybrid Embedded multiscale (two-scale) Fracture model (HEF) is applied on a derived fit-for-purpose shale gas model. The HEF model involves splitting the fracture computations into two scales: 1) fine-scale solves for the flux exchange parameter within each grid cell; 2) coarse-scale solves for the pressure applied to the domain grid cells using the flux exchange parameter computed at each grid cell from the fine-scale. After that, the D dimensions matrix pressure and the (D-1) lower dimensional fracture pressure are solved as a system to apply the matrix-fracture coupling. HEF model combines the DPDP overlapping continua concept, the DFN lower dimensional fractures concept, the HFN hierarchical fracture concept, and the CCFD model simplicity. As for the fit-for-purpose shale gas model, various fit-for-purpose shale gas models can be derived using any set of selected properties plugged in one of the most popularly used proposed literature models as shown in the appendix. Also, this paper shows that shale extreme low permeability cause flow behavior to be dominated by the structure and magnitude of high permeability fractures.

  7. Azobenzene-functionalized carbon nanotubes as high-energy density solar thermal fuels.

    Science.gov (United States)

    Kolpak, Alexie M; Grossman, Jeffrey C

    2011-08-10

    Solar thermal fuels, which reversibly store solar energy in molecular bonds, are a tantalizing prospect for clean, renewable, and transportable energy conversion/storage. However, large-scale adoption requires enhanced energy storage capacity and thermal stability. Here we present a novel solar thermal fuel, composed of azobenzene-functionalized carbon nanotubes, with the volumetric energy density of Li-ion batteries. Our work also demonstrates that the inclusion of nanoscale templates is an effective strategy for design of highly cyclable, thermally stable, and energy-dense solar thermal fuels.

  8. Towards a Microscopic Reaction Description Based on Energy Density Functionals

    CERN Document Server

    Nobre, G P A; Escher, J E; Thompson, I J; Dupuis, M; Terasaki, J; Engel, J

    2011-01-01

    A microscopic calculation of reaction cross sections for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole excitations in the target and one-nucleon pickup channels. The particle-hole states may be regarded as doorway states through which the flux flows to more complicated configurations, and subsequently to long-lived compound nucleus resonances. Target excitations for $^{40,48}$Ca, $^{58}$Ni, $^{90}$Zr and $^{144}$Sm were described in a random-phase framework using a Skyrme functional. Reaction cross sections obtained agree very well with experimental data and predictions of a state-of-the-art fitted optical potential. Couplings between inelastic states were found to be negligible, while the pickup channels contribute significantly. The effect of resonances from higher-order channels was assessed. Elastic angular distributions were also calculated within the same method, achieving good agreement with experimental data. For the first time observed a...

  9. Functional nanomaterials and devices for electronics, sensors and energy harvesting

    CERN Document Server

    Balestra, Francis; Kilchytska, Valeriya; Flandre, Denis

    2014-01-01

    This book contains reviews of recent experimental and theoretical results related to nanomaterials. It focuses on novel functional materials and nanostructures in combination with silicon on insulator (SOI) devices, as well as on the physics of new devices and sensors, nanostructured materials and nano scaled device characterization. Special attention is paid to fabrication and properties of modern low-power, high-performance, miniaturized, portable sensors in a wide range of applications such as telecommunications, radiation control, biomedical instrumentation and chemical analysis. In this book, new approaches exploiting nanotechnologies (such as UTBB FD SOI, Fin FETs, nanowires, graphene or carbon nanotubes on dielectric) to pave a way between “More Moore” and “More than Moore” are considered, in order to create different kinds of sensors and devices which will consume less electrical power, be more portable and totally compatible with modern microelectronics products.

  10. Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations.

    Science.gov (United States)

    Jin, Chengjun; Strange, Mikkel; Markussen, Troels; Solomon, Gemma C; Thygesen, Kristian S

    2013-11-14

    We study the effect of functional groups (CH3*4, OCH3, CH3, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

  11. Energy of Cohesion, Compressibility, and the Potential Energy Functions of the Graphite System

    Science.gov (United States)

    Girifalco, L. A.; Lad, R. A.

    1956-01-01

    The lattice summations of the potential energy of importance in the graphite system have been computed by direct summation assuming a Lennard-Jones 6-12 potential between carbon atoms. From these summations, potential energy curves were constructed for interactions between a carbon atom and a graphite monolayer, between a carbon atom and a graphite surface, between a graphite monolayer and a semi-infinite graphite crystal and between two graphite semi-infinite crystals. Using these curves, the equilibrium distance between two isolated physically interacting carbon atoms was found to be 2.70 a, where a is the carbon-carbon distance in a graphite sheet. The distance between a surface plane and the rest of the crystal was found to be 1.7% greater than the interlayer spacing. Theoretical values of the energy of cohesion and the compressibility were calculated from the potential curve for the interaction between two semi-infinite crystals. They were (delta)E(sub c) = -330 ergs/sq cm and beta =3.18x10(exp -12)sq cm/dyne, respectively. These compared favorably with the experimental values of (delta)E(sub c) = -260 ergs/sq cm and beta = 2.97 X 10(exp -2) sq cm/dyne.

  12. Functional Metal Oxide Nanostructures: Their Synthesis, Characterization, and Energy Applications

    Science.gov (United States)

    Iyer, Aparna

    This research focuses on studying metal oxides (MnO 2, Co3O4, MgO, Y2O3) for various applications including water oxidation and photocatalytic oxidation, developing different synthesis methodologies, and presenting detailed characterization studies of these metal oxides. This research consists of three major parts. The first part is studying novel applications and developing a synthesis method for manganese oxide nanomaterials. Manganese oxide materials were studied for renewable energy applications by using them as catalysts for water oxidation reactions. In this study, various crystallographic forms of manganese oxides (amorphous, 2D layered, 1D 2 x 2 tunnel structures) were evaluated for water oxidation catalysis. Amorphous manganese oxides (AMO) were found to be catalytically active for chemical and photochemical water oxidation compared to cryptomelane type tunnel manganese oxides (2 x 2 tunnels; OMS2) or layered birnessite (OL-1) materials. Detailed characterization was done to establish a correlation between the properties of the manganese oxide materials and their catalytic activities in water oxidation. The gas phase photocatalytic oxidation of 2-propanol under visible light was studied using manganese oxide 2 x 2 tunnel structures (OMS-2) as catalysts (Chapter 3). The reaction is 100% selective to acetone. As suggested by the photocatalytic and characterization data, important factors for the design of active OMS-2 photocatalysts are synthesis methodology, morphology, mixed valency and the release of oxygen from the OMS-2 structure. Manganese oxide octahedral molecular sieves (2 x 2 tunnels; OMS-2) with self-assembled dense or hollow sphere morphologies were fabricated via a room temperature ultrasonic atomization assisted synthesis (Chapter 4). The properties and catalytic activities of these newly developed materials were compared with that of OMS-2 synthesized by conventional reflux route. These materials exhibit exceptionally high catalytic activities

  13. Structure and analytical potential energy function for the ground state of the BCx (x=0, -1)

    Institute of Scientific and Technical Information of China (English)

    Geng Zhen-Duo; Zhang Yan-Song; Fan Xiao-Wei; Lu Zhan-Sheng; Luo Gai-Xia

    2006-01-01

    In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeXe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

  14. Universal function for the brilliance of undulator radiation considering the energy spread effect.

    Science.gov (United States)

    Tanaka, Takashi; Kitamura, Hideo

    2009-05-01

    Angular and spatial profiles of undulator radiation have been investigated to derive a universal function that evaluates the brilliance of undulator radiation and takes into account the effects of electron beam emittance and energy spread. It has been found that the effects of energy spread on the angular divergence and source size can be expressed by simple analytic expressions, and a universal brilliance function has been derived by convolution with the electron beam distribution functions. Comparisons with numerical results have been carried out to show the validity and applicability of the universal function.

  15. Non-local electron energy probability function in a plasma expanding along a magnetic nozzle.

    Directory of Open Access Journals (Sweden)

    Roderick William Boswell

    2015-03-01

    Full Text Available Electron energy probability functions (eepfs have been measured along the axis of low pressure plasma expanding in a magnetic nozzle. The eepf at the maximum magnetic field of the nozzle shows a depleted tail commencing at an energy corresponding to the measured potential drop in the magnetic nozzle. The eepfs measured along the axis demonstrate that the potential and kinetic energies of the electrons are conserved and confirm the non-local collisionless kinetics of the electron dynamics.

  16. A simple parameterization for quality factor as a function of linear energy transfer

    Science.gov (United States)

    Townsend, Lawrence W.; Wilson, John; Cucinotta, Francis A.

    1987-01-01

    The paper presents a simple analytic approximation of the radiation quality factor (Q) as a function of linear energy transfer for use in radiation protection calculations. The paper also presents estimated quality factors in water for protons over a broad range of incident energies. It is shown that the quality factors are less than unity for all proton energies greater than 13 MeV.

  17. Tailoring electron energy distribution functions through energy confinement in dual radio-frequency driven atmospheric pressure plasmas

    Energy Technology Data Exchange (ETDEWEB)

    O' Neill, C.; Waskoenig, J. [Centre for Plasma Physics, School of Maths and Physics, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom); Gans, T. [Centre for Plasma Physics, School of Maths and Physics, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom); York Plasma Institute, Department of Physics, University of York, York YO10 5DD (United Kingdom)

    2012-10-08

    A multi-scale numerical model based on hydrodynamic equations with semi-kinetic treatment of electrons is used to investigate the influence of dual frequency excitation on the effective electron energy distribution function (EEDF) in a radio-frequency driven atmospheric pressure plasma. It is found that variations of power density, voltage ratio, and phase relationship provide separate control over the electron density and the mean electron energy. This is exploited to directly influence both the phase dependent and time averaged effective EEDF. This enables tailoring the EEDF for enhanced control of non-equilibrium plasma chemical kinetics at ambient pressure and temperature.

  18. Spinless relativistic particle in energy-dependent potential and normalization of the wave function

    Science.gov (United States)

    Benchikha, Amar; Chetouani, Lyazid

    2014-06-01

    The problem of normalization related to a Klein-Gordon particle subjected to vector plus scalar energy-dependent potentials is clarified in the context of the path integral approach. In addition the correction relating to the normalizing constant of wave functions is exactly determined. As examples, the energy dependent linear and Coulomb potentials are considered. The wave functions obtained via spectral decomposition, were found exactly normalized.

  19. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    Science.gov (United States)

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  20. Ring-Puckering Potential Energy Functions for Trimethylene Sulfide and Its Monovalent Cation.

    Science.gov (United States)

    Chun, Hye Jin; Ocola, Esther J; Laane, Jaan

    2017-04-13

    The spectra and ring-puckering potential energy function for trimethylene sulfide cation (TMS(+)) from vacuum ultraviolet mass-analyzed threshold ionization spectra have recently been reported. To provide an in-depth comparison of the potential function with that of trimethylene sulfide (TMS) itself, we have used ab initio MP2/cc-pVTZ calculations and DFT B3LYP/cc-pVTZ calculations to predict the structures of both TMS and TMS(+) and then used these to calculate coordinate-dependent ring-puckering kinetic energy functions for both species. These kinetic energy functions allowed us to calculate refined potential energy functions of the puckering for both molecules based on the previously published spectra. TMS has an experimental barrier of 271 cm(-1) and energy minima at ring-puckering angles of ±29°. For TMS(+) the barrier is 60 cm(-1) and the energy minima correspond to ring-puckering angles of ±21°. The lower barrier for the cation reflects the smaller amount of angle strain in the ring angles for TMS(+).

  1. Density Functional Theory Based on the Electron Distribution on the Energy Coordinate

    CERN Document Server

    Takahashi, Hideaki

    2016-01-01

    We introduced a new electron density n({\\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\\epsilon} defined with the external potential \\upsion (r) of interest. Then, a density functional theory (DFT) was formulated, where n({\\epsilon}) serves as a fundamental variable for the electronic energy. It was demonstrated that the Kohn-Sham equation can also be adapted to the DFT that employs the density n({\\epsilon}) as an argument to the exchange energy functional. An important attribute of the energy density is that it involves the spatially non-local population of the spin-adapted density n(r) at the bond dissociation. By taking advantage of this property we developed a prototype of the static correlation functional employing no empirical parameters, which realized a reasonable dissociation curve for H2 molecule.

  2. Theoretical study of Structural and analytical potential energy functions of GaN

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Using Density Function Theory,the present work has optimized the equilibrium geometry of GaN. Murrell-Sorbie analytical potential energy functions of GaN have been derived by using ab initio data and the least-square fitting method,and harmonic frequency,force constant and spectroscopic data also have been calculated.

  3. Maps of zeros of truncated generating functions in high energy collisions

    CERN Document Server

    Brambilla, M; Ugoccioni, R

    2006-01-01

    Theorems on zeros of the truncated generating functions in the complex plane are reviewed and applied to the class of power series distributions. These results, when scrutinized in the framework of the truncated generating function of NB (Pascal) MD type, lead to maps of zeros which are different in correspondence to different classes of events in pp collisions at LHC c.m. energies.

  4. Energy-Based Lyapunov Functions for Forced Hamiltonian Systems with Dissipation

    NARCIS (Netherlands)

    Maschke, Bernhard; Ortega, Romeo; Schaft, Arjan J. van der

    2000-01-01

    In this paper, we propose a constructive procedure to modify the Hamiltonian function of forced Hamiltonian systems with dissipation in order to generate Lyapunov functions for nonzero equilibria. A key step in the procedure, which is motivated from energy-balance considerations standard in network

  5. Energy-Based Lyapunov Functions for Forced Hamiltonian Systems with Dissipation

    NARCIS (Netherlands)

    Maschke, Bernhard; Ortega, Romeo; Schaft, Arjan J. van der

    2000-01-01

    In this paper, we propose a constructive procedure to modify the Hamiltonian function of forced Hamiltonian systems with dissipation in order to generate Lyapunov functions for nonzero equilibria. A key step in the procedure, which is motivated from energy-balance considerations standard in network

  6. A Two-Scale Reduced Model for Darcy Flow in Fractured Porous Media

    KAUST Repository

    Chen, Huangxin

    2016-06-01

    In this paper, we develop a two-scale reduced model for simulating the Darcy flow in two-dimensional porous media with conductive fractures. We apply the approach motivated by the embedded fracture model (EFM) to simulate the flow on the coarse scale, and the effect of fractures on each coarse scale grid cell intersecting with fractures is represented by the discrete fracture model (DFM) on the fine scale. In the DFM used on the fine scale, the matrix-fracture system are resolved on unstructured grid which represents the fractures accurately, while in the EFM used on the coarse scale, the flux interaction between fractures and matrix are dealt with as a source term, and the matrix-fracture system can be resolved on structured grid. The Raviart-Thomas mixed finite element methods are used for the solution of the coupled flows in the matrix and the fractures on both fine and coarse scales. Numerical results are presented to demonstrate the efficiency of the proposed model for simulation of flow in fractured porous media.

  7. Contributions to the theory of a two-scale homogeneous dynamo experiment.

    Science.gov (United States)

    Rädler, Karl-Heinz; Brandenburg, Axel

    2003-02-01

    The principle of the two-scale dynamo experiment at the Forschungszentrum Karlsruhe is closely related to that of the Roberts dynamo working with a simple fluid flow which is, with respect to proper Cartesian coordinates x, y, and z, periodic in x and y and independent of z. A modified Roberts dynamo problem is considered with a flow more similar to that in the experimental device. Solutions are calculated numerically, and on this basis an estimate of the excitation condition of the experimental dynamo is given. The modified Roberts dynamo problem is also considered in the framework of the mean-field dynamo theory, in which the crucial induction effect of the fluid motion is an anisotropic alpha effect. Numerical results are given for the dependence of the mean-field coefficients on the fluid flow rates. The excitation condition of the dynamo is also discussed within this framework. The behavior of the dynamo in the nonlinear regime, i.e., with backreaction of the magnetic field on the fluid flow, depends on the effect of the Lorentz force on the flow rates. The quantities determining this effect are calculated numerically. The results for the mean-field coefficients and the quantities describing the backreaction provide corrections to earlier results, which were obtained under simplifying assumptions.

  8. A Two-Scale Discretization Scheme for Mixed Variational Formulation of Eigenvalue Problems

    Directory of Open Access Journals (Sweden)

    Yidu Yang

    2012-01-01

    Full Text Available This paper discusses highly efficient discretization schemes for mixed variational formulation of eigenvalue problems. A new finite element two-scale discretization scheme is proposed by combining the mixed finite element method with the shifted-inverse power method for solving matrix eigenvalue problems. With this scheme, the solution of an eigenvalue problem on a fine grid Kh is reduced to the solution of an eigenvalue problem on a much coarser grid KH and the solution of a linear algebraic system on the fine grid Kh. Theoretical analysis shows that the scheme has high efficiency. For instance, when using the Mini element to solve Stokes eigenvalue problem, the resulting solution can maintain an asymptotically optimal accuracy by taking H=O(h4, and when using the Pk+1-Pk element to solve eigenvalue problems of electric field, the calculation results can maintain an asymptotically optimal accuracy by taking H=O(h3. Finally, numerical experiments are presented to support the theoretical analysis.

  9. Numerical fatigue life assessment of cardiovascular stents: A two-scale plasticity-damage model

    Science.gov (United States)

    Santos, H. A. F. A.; Auricchio, F.; Conti, M.

    2013-07-01

    Cardiovascular disease has become a major global health care problem in the last decades. To tackle this problem, the use of cardiovascular stents has been considered a promising and effective approach. Numerical simulations to evaluate the in vivo behavior of stents are becoming more and more important to assess potential failures. As the material failure of a stent device has been often associated with fatigue issues, numerical approaches for fatigue life assessment of stents have gained special interest in the engineering community. Numerical fatigue life predictions can be used to modify the design and prevent failure without making and testing numerous physical devices, thus preventing from undesired fatigue failures. We present a numerical fatigue life model for the analysis of cardiovascular balloon-expandable stainless steel stents that can hopefully provide useful information either to be used for product improvement or for clinicians to make life-saving decisions. This model incorporates a two-scale continuum damage mechanics model and the so-called Soderberg fatigue failure criterion. We provide numerical results for both Palmaz-Schatz and Cypher stent designs and demonstrate that a good agreement is found between the numerical and the available experimental results.

  10. 'Speaking up' about patient safety concerns and unprofessional behaviour among residents: validation of two scales.

    Science.gov (United States)

    Martinez, William; Etchegaray, Jason M; Thomas, Eric J; Hickson, Gerald B; Lehmann, Lisa Soleymani; Schleyer, Anneliese M; Best, Jennifer A; Shelburne, Julia T; May, Natalie B; Bell, Sigall K

    2015-11-01

    To develop and test the psychometric properties of two new survey scales aiming to measure the extent to which the clinical environment supports speaking up about (a) patient safety concerns and (b) unprofessional behaviour. Residents from six large US academic medical centres completed an anonymous, electronic survey containing questions regarding safety culture and speaking up about safety and professionalism concerns. Confirmatory factor analysis supported two separate, one-factor speaking up climates (SUCs) among residents; one focused on patient safety concerns (SUC-Safe scale) and the other focused on unprofessional behaviour (SUC-Prof scale). Both scales had good internal consistency (Cronbach's α>0.70) and were unique from validated safety and teamwork climate measures (rspeaking up behaviour about safety and professionalism concerns (r=0.21, pspeaking up behaviour among residents. These two scales may fill an existing gap in residency and safety culture assessments by measuring the openness of communication about safety and professionalism concerns, two important aspects of safety culture that are under-represented in existing metrics. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  11. Two-Scale Modeling Approach to Predict Permeability of Fibrous Media

    Directory of Open Access Journals (Sweden)

    Sudhakar Jaganathan

    2008-06-01

    Full Text Available We previously demonstrated how one can develop a 3-D geometry to model the fibrous microstructure of a nonwoven fiberweb and use it to simulate its permeability at fiber level [1-6]. Developing 3-D models of most nonwoven fabrics (bonded fiberwebs, however, is cumbersome, as in the case of hydroentangled fabrics, for instance. In such cases, microscopic techniques are often used to generate 3-D images of the media’s microstructures. Nevertheless, whether the microstructure is modeled or obtained from 3-D imaging, extensive computational resources are required to use them in fluid flow simulations [7]. To circumvent this problem, a two-scale modeling approach is proposed here that allows us to simulate the entire thickness of a commercial fabric/filter on a personal computer. In particular, the microscale permeability of a hydroentangled nonwoven is computed using 3-D reconstructed microstructures obtained from Digital Volumetric Imaging (DVI. The resulting microstructural permeability tensors are then used in a macroscale porous model to simulate the flow through the material’s thickness and the calculation of its overall permeability.

  12. Functional approach for pairing in finite systems: How to define restoration of broken symmetries in Energy Density Functional theory?

    Energy Technology Data Exchange (ETDEWEB)

    Hupin, G; Lacroix, D [Grand Accelerateur National d' Ions Lourds (GANIL), CEA/DSM-CNRS/IN2P3, Bvd Henri Becquerel, 14076 Caen (France); Bender, M, E-mail: hupin@ganil.fr, E-mail: lacroix@ganil.fr, E-mail: bender@ganil.fr [Universite Bordeaux, Centre d' Etudes Nucleaires de Bordeaux Gradignan, UMR5797, F-33175 Gradignan (France)

    2011-09-16

    The Multi-Reference Energy Density Functional (MR-EDF) approach (also called configuration mixing or Generator Coordinate Method), that is commonly used to treat pairing in finite nuclei and project onto particle number, is re-analyzed. It is shown that, under certain conditions, the MR-EDF energy can be interpreted as a functional of the one-body density matrix of the projected state with good particle number. Based on this observation, we propose a new approach, called Symmetry-Conserving EDF (SC-EDF), where the breaking and restoration of symmetry are accounted for simultaneously. We show, that such an approach is free from pathologies recently observed in MR-EDF and can be used with a large flexibility on the density dependence of the functional.

  13. An experimental method to obtain the elastic strain energy function from torsion-tension tests

    Science.gov (United States)

    Peng, S. T. J.; Landel, R. F.

    1976-01-01

    It is shown that by employing a torsion-tension test, it is possible to have a complete mapping near the origin of the two principal strain invariants associated with the rate of change of the strain energy function. However, the mathematical representation of the twist moment and normal forces vs strain and the strain energy function are complex. This problem is solved by using a set of solid cylindrical bars with different diameters such that the difference in diameter of two successive bars is small. The stress-strain equations can be grossly oversimplified by considering differences in twist moment and normal force as a function of difference in radius.

  14. Correlation functions of the energy-momentum tensor in SU(2) gauge theory at finite temperature

    DEFF Research Database (Denmark)

    Huebner, K.; Karsch, F.; Pica, Claudio

    2008-01-01

    We calculate correlation functions of the energy-momentum tensor in the vicinity of the deconfinement phase transition of (3+1)-dimensional SU(2) gauge theory and discuss their critical behavior in the vicinity of the second order deconfinement transition. We show that correlation functions...... of the trace of the energy momentum tensor diverge uniformly at the critical point in proportion to the specific heat singularity. Correlation functions of the pressure, on the other hand, stay finite at the critical point. We discuss the consequences of these findings for the analysis of transport...... coefficients, in particular the bulk viscosity, in the vicinity of a second order phase transition point....

  15. Correlation functions of the energy-momentum tensor in SU(2) gauge theory at finite temperature

    CERN Document Server

    Huebner, K; Pica, C

    2008-01-01

    We calculate correlation functions of the energy-momentum tensor in the vicinity of the deconfinement phase transition of (3+1)-dimensional SU(2) gauge theory and discuss their critical behavior in the vicinity of the second order deconfinement transition. We show that correlation functions of the trace of the energy momentum tensor diverge uniformly at the critical point in proportion to the specific heat singularity. Correlation functions of the pressure, on the other hand, stay finite at the critical point. We discuss the consequences of these findings for the analysis of transport coefficients, in particular the bulk viscosity, in the vicinity of a second order phase transition point.

  16. Edge Functionalization of Graphene and Two-Dimensional Covalent Organic Polymers for Energy Conversion and Storage.

    Science.gov (United States)

    Xiang, Zhonghua; Dai, Quanbin; Chen, Jian-Feng; Dai, Liming

    2016-08-01

    Edge functionalization by selectively attaching chemical moieties at the edge of graphene sheets with minimal damage of the carbon basal plane can impart solubility, film-forming capability, and electrocatalytic activity, while largely retaining the physicochemical properties of the pristine graphene. The resultant edge-functionalized graphene materials (EFGs) are attractive for various potential applications. Here, a focused, concise review on the synthesis of EFGs is presented, along with their 2D covalent organic polymer (2D COP) analogues, as energy materials. The versatility of edge-functionalization is revealed for producing tailor-made graphene and COP materials for efficient energy conversion and storage.

  17. Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

    Science.gov (United States)

    Yao, Kun; Parkhill, John

    2016-03-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  18. Magnon specific heat and free energy of Heisenberg ferromagnetic single-walled nanotubes: Green's function approach

    Science.gov (United States)

    Mi, Bin-Zhou; Zhai, Liang-Jun; Hua, Ling-Ling

    2016-01-01

    The effect of magnetic spin correlation on the thermodynamic properties of Heisenberg ferromagnetic single-walled nanotubes are comprehensively investigated by use of the double-time Green's function method. The influence of temperature, spin quantum number, diameter of the tube, anisotropy strength and external magnetic field to internal energy, free energy, and magnon specific heat are carefully calculated. Compared to the mean field approximation, the consideration of the magnetic correlation effect significantly improves the internal energy values at finite temperature, while it does not so near zero temperature, and this effect is related to the diameter of the tube, anisotropy strength, and spin quantum number. The magnetic correlation effect lowers the internal energy at finite temperature. As a natural consequence of the reduction of the internal energy, the specific heat is reduced, and the free energy is elevated.

  19. Detailed first-principles studies on surface energy and work function of hexagonal metals

    Science.gov (United States)

    Ji, De-Peng; Zhu, Quanxi; Wang, Shao-Qing

    2016-09-01

    The surface energies and work functions for ten kinds of Miller-indices surfaces of hexagonal metals, Be, Mg, Tc, Re, Ru, and Os are calculated by means of the density functional theory (DFT) method. The results show that the metals belonging to the same group have a very similar rule in work functions and surface energies. The work functions of (0001), (01 1 - 1)" separators=",, and (10 1 - 0)" separators=", surfaces are generally larger than the work functions of (11 2 - 1)" separators=",, (11 2 - 2)" separators=",, (11 2 - 3)" separators=",, and (31 4 - 0)" separators=", surfaces. In contrast to work functions, there is more regularity in the crystallographic orientation dependence of surface energies. However, for the metals belonging to different groups, there are always some differences in the exact order of orientation dependence. It is also shown that the work functions and surface energies of the main group metals decrease as they go from top to the bottom in the same group of periodic table, while for the transition metals, they do not always obey this rule.

  20. Description of Induced Nuclear Fission with Skyrme Energy Functionals: II. Finite Temperature Effects

    CERN Document Server

    Schunck, N; Carr, H

    2013-01-01

    Understanding the mechanisms of induced nuclear fission for a broad range of neutron energies could help resolve fundamental science issues, such as the formation of elements in the universe, but could have also a large impact on societal applications in energy production of nuclear waste management. The goal of this paper is to set up the foundations of a microscopic model to study the static aspects of induced fission as a function of the excitation energy of the incident neutron, from thermal to fast neutrons. To account for the high excitation energy of the compound nucleus, we employ a statistical approach based on finite temperature nuclear density functional theory with Skyrme energy densities, which we benchmark on the fission of 239Pu(n,f). We compute the evolution of the least-energy fission pathway across multidimensional potential energy surfaces with up to five collective variables as a function of the nuclear temperature, and predict the evolution of both the inner and outer fission barriers as ...

  1. Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

    Science.gov (United States)

    Hirschfelder, J. O.; Certain, P. R.

    1974-01-01

    A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

  2. Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

    Energy Technology Data Exchange (ETDEWEB)

    Carmona-Espíndola, Javier, E-mail: jcarmona-26@yahoo.com.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340, México (Mexico); Gázquez, José L., E-mail: jlgm@xanum.uam.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México D. F. 09340, México (Mexico); Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508, México D. F. 07360, México (Mexico); Vela, Alberto [Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508, México D. F. 07360, México (Mexico); Trickey, S. B. [Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435 (United States)

    2015-02-07

    A new non-empirical exchange energy functional of the generalized gradient approximation (GGA) type, which gives an exchange potential with the correct asymptotic behavior, is developed and explored. In combination with the Perdew-Burke-Ernzerhof (PBE) correlation energy functional, the new CAP-PBE (CAP stands for correct asymptotic potential) exchange-correlation functional gives heats of formation, ionization potentials, electron affinities, proton affinities, binding energies of weakly interacting systems, barrier heights for hydrogen and non-hydrogen transfer reactions, bond distances, and harmonic frequencies on standard test sets that are fully competitive with those obtained from other GGA-type functionals that do not have the correct asymptotic exchange potential behavior. Distinct from them, the new functional provides important improvements in quantities dependent upon response functions, e.g., static and dynamic polarizabilities and hyperpolarizabilities. CAP combined with the Lee-Yang-Parr correlation functional gives roughly equivalent results. Consideration of the computed dynamical polarizabilities in the context of the broad spectrum of other properties considered tips the balance to the non-empirical CAP-PBE combination. Intriguingly, these improvements arise primarily from improvements in the highest occupied and lowest unoccupied molecular orbitals, and not from shifts in the associated eigenvalues. Those eigenvalues do not change dramatically with respect to eigenvalues from other GGA-type functionals that do not provide the correct asymptotic behavior of the potential. Unexpected behavior of the potential at intermediate distances from the nucleus explains this unexpected result and indicates a clear route for improvement.

  3. Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

  4. Quadrupole Collective Dynamics from Energy Density Functionals: Collective Hamiltonian and the Interacting Boson Model

    CERN Document Server

    Nomura, K; Otsuka, T; Shimizu, N; Vretenar, D

    2011-01-01

    Microscopic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications this framework has to be extended to account for collective correlations related to restoration of symmetries broken by the static mean field, and for fluctuations of collective variables. In this work we compare two approaches to five-dimensional quadrupole dynamics: the collective Hamiltonian for quadrupole vibrations and rotations, and the Interacting Boson Model. The two models are compared in a study of the evolution of non-axial shapes in Pt isotopes. Starting from the binding energy surfaces of $^{192,194,196}$Pt, calculated with a microscopic energy density functional, we analyze the resulting low-energy collective spectra obtained from the collective Hamiltonian, and the corresponding IBM-2 Hamiltonian. The calculated excitation spectra and transition probabilities for t...

  5. Long-range correlation energy calculated from coupled atomic response functions

    CERN Document Server

    Ambrosetti, Alberto; DiStasio, Robert A; Tkatchenko, Alexandre

    2013-01-01

    An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and organic/inorganic interfaces. Even small errors in the correlation energy can have a large impact on the description of chemical and physical properties in the systems of interest. In this context, the development of efficient approaches for the accurate calculation of the long-range correlation energy (and hence dispersion) is the main challenge. In the last years a number of methods have been developed to augment density functional approximations via dispersion energy corrections, but most of these approaches ignore the intrinsic many-body nature of correlation effects, leading to inconsistent and sometimes even qualitatively incorrect predictions. Here we build upon the recent many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the co...

  6. A UNIVERSAL ANALYTIC POTENTIAL-ENERGY FUNCTION BASED ON A PHASE FACTOR

    Institute of Scientific and Technical Information of China (English)

    C.F. Yu; K. Yan; D.Z. Liu

    2006-01-01

    Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of fuce-centered cubic (fcc) metals - Al, Cu, Ag, etc. Are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.

  7. A Combination of the Work Formalism for Exchange with an Optimized Correlation Energy Functional for Atoms

    Science.gov (United States)

    Cordero, N. A.; Sen, K. D.; Alonso, J. A.; Balbás, L. C.

    1995-09-01

    The Harbola-Sahni formalism for the exchange potential of many-electron systems gives extremely accurate total energies for atoms (the energies are practically indistinguishable from the Hartree-Fock energies). We combine here this formalism with the usual density functional prescription for the correlation potential, using a recently developed optimized local correlation functional (Gritsenko O.V. et al., Phys. Rev. A 47 (1993) 1811). Numerical tests carried out for several closed shell atoms and ions indicate that the results preserve the accuracy of the exchange-only calculations. We expect the same behavior to hold true for large molecules and atomic clusters. However, similar tests for the He, Be and Ne isoelectronic series indicate that the optimized local correlation functional is not valid for highly ionized atoms.

  8. Sobolev gradient approach for the time evolution related to energy minimization of Ginzburg-Landau functionals

    Science.gov (United States)

    Raza, Nauman; Sial, Sultan; Siddiqi, Shahid S.

    2009-04-01

    The Sobolev gradient technique has been discussed previously in this journal as an efficient method for finding energy minima of certain Ginzburg-Landau type functionals [S. Sial, J. Neuberger, T. Lookman, A. Saxena, Energy minimization using Sobolev gradients: application to phase separation and ordering, J. Comput. Phys. 189 (2003) 88-97]. In this article a Sobolev gradient method for the related time evolution is discussed.

  9. Nuclear single-particle states: dynamical shell model and energy density functional methods

    CERN Document Server

    Bortignon, P F; Sagawa, H

    2010-01-01

    We discuss different approaches to the problem of reproducing the observed features of nuclear single-particle (s.p.) spectra. In particular, we analyze the dominant energy peaks, and the single-particle strength fragmentation, using the example of neutron states in 208Pb. Our main emphasis is the interpretation of that fragmentation as due to particle-vibration coupling (PVC). We compare with recent Energy Density Functional (EDF) approaches, and try to present a critical perspective.

  10. Dietary Energy Density, Renal Function, and Progression of Chronic Kidney Disease

    OpenAIRE

    2016-01-01

    Background. There is evidence of the association between dietary energy density and chronic diseases. However, no report exists regarding the relation between DED and chronic kidney disease (CKD). Objective. To examine the association between dietary energy density (DED), renal function, and progression of chronic kidney disease (CKD). Design. Cross-sectional. Setting. Three nephrology clinics. Subjects. Two hundred twenty-one subjects with diagnosed CKD. Main Outcome Measure. Dietary intake ...

  11. New parametrization of Skyrme's interaction for regularized multireference energy density functional calculations

    Science.gov (United States)

    Washiyama, K.; Bennaceur, K.; Avez, B.; Bender, M.; Heenen, P.-H.; Hellemans, V.

    2012-11-01

    Background: Symmetry restoration and configuration mixing in the spirit of the generator coordinate method based on energy density functionals have become widely used techniques in low-energy nuclear structure physics. Recently, it has been pointed out that these techniques are ill defined for standard Skyrme functionals, and a regularization procedure has been proposed to remove the resulting spuriosities from such calculations. This procedure imposes an integer power of the density for the density-dependent terms of the functional. At present, only dated parametrizations of the Skyrme interaction fulfill this condition.Purpose: To construct a set of parametrizations of the Skyrme energy density functional for multireference energy density functional calculations with regularization using the state-of-the-art fitting protocols.Method: The parametrizations were adjusted to reproduce ground-state properties of a selected set of doubly magic nuclei and properties of nuclear matter. Subsequently, these parameter sets were validated against properties of spherical and deformed nuclei.Results: Our parameter sets successfully reproduce the experimental binding energies and charge radii for a wide range of singly magic nuclei. Compared to the widely used SLy5 and to the SIII parametrization that has integer powers of the density, a significant improvement of the reproduction of the data is observed. Similarly, a good description of the deformation properties at A˜80 was obtained.Conclusions: We have constructed new Skyrme parametrizations with integer powers of the density and validated them against a broad set of experimental data for spherical and deformed nuclei. These parametrizations are tailor-made for regularized multireference energy density functional calculations and can be used to study correlations beyond the mean field in atomic nuclei.

  12. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

    Science.gov (United States)

    Mo, Yirong; Gao, Jiali; Peyerimhoff, Sigrid D.

    2000-04-01

    An energy decomposition scheme based on the block-localized wave function (BLW) method is proposed. The key of this scheme is the definition and the full optimization of the diabatic state wave function, where the charge transfer among interacting molecules is deactivated. The present energy decomposition (ED), BLW-ED, method is similar to the Morokuma decomposition scheme in definition of the energy terms, but differs in implementation and the computational algorithm. In addition, in the BLW-ED approach, the basis set superposition error is fully taken into account. The application of this scheme to the water dimer and the lithium cation-water clusters reveals that there is minimal charge transfer effect in hydrogen-bonded complexes. At the HF/aug-cc-PVTZ level, the electrostatic, polarization, and charge-transfer effects contribute 65%, 24%, and 11%, respectively, to the total bonding energy (-3.84 kcal/mol) in the water dimer. On the other hand, charge transfer effects are shown to be significant in Lewis acid-base complexes such as H3NSO3 and H3NBH3. In this work, the effect of basis sets used on the energy decomposition analysis is addressed and the results manifest that the present energy decomposition scheme is stable with a modest size of basis functions.

  13. DETERMINATION OF FLOQUET STATES AND QUASI-ENERGY BY CORRELATION FUNCTION

    Institute of Scientific and Technical Information of China (English)

    1998-01-01

    The Floquet spectrum generated by the use of time correlation function has been developed to extract the Floquet functions with Fourier transform method for wave function at integral multiples of optical period. The quasi-energy position and ionization width of those Floquet states have also been determined by least-squares fit method. Numerical calculation shows that the Fourier transform method is powerful and the resultant Floquet functions are in excellent agreement with that obtained by orthogonality projection method developed in our previous work.

  14. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; Haynes, P. D.; Hine, N. D. M.

    2016-04-20

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.

  15. Symmetry energy effects on isovector properties of neutron rich nuclei with a density functional approach

    CERN Document Server

    Papazoglou, M C

    2014-01-01

    We employ a variational method to study the effect of the symmetry energy on the neutron skin thickness and the symmetry energy coefficients of various neutron rich nuclei. We concentrate our interest on $^{208}$Pb, $^{124}$Sn, $^{90}$Zr, and $^{48}$Ca, although the method can be applied in the totality of medium and heavy neutron rich nuclei. Our approach has the advantage that the isospin asymmetry function $\\alpha(r)$, which is the key quantity to calculate isovector properties of various nuclei, is directly related with the symmetry energy as a consequence of the variational principle. Moreover, the Coulomb interaction is included in a self-consistent way and its effects can be separated easily from the nucleon-nucleon interaction. We confirm, both qualitatively and quantitatively, the strong dependence of the symmetry energy on the various isovector properties for the relevant nuclei, using possible constraints between the slope and the value of the symmetry energy at the saturation density.

  16. Azimuthal correlation functions and the energy of vanishing flow in nucleus-nucleus collisions

    Energy Technology Data Exchange (ETDEWEB)

    Angelique, J.C.; Bizard, G.; Brou, R.; Cussol, D.; Kerambrun, A.; Patry, J.P.; Peter, J.; Regimbart, R.; Steckmeyer, J.C.; Tamain, B.; Vient, E. [Caen Univ., 14 (France). Lab. de Physique Corpusculaire; Buta, A.; Popescu, R. [Caen Univ., 14 (France). Lab. de Physique Corpusculaire]|[Central Inst. of Physics, Bucharest (Romania). Inst. of Physics and Nuclear Engineering; Auger, G.; Cabot, C.; Peghaire, A.; Saint-Laurent, F. [Grand Accelerateur National d`Ions Lourds (GANIL), 14 - Caen (France); Cassagnou, Y.; Legrain, R. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. d`Astrophysique, de la Physique des Particules, de la Physique Nucleaire et de l`Instrumentation Associee; El Masri, Y. [Universite Catholique de Louvain (UCL), Louvain-la-Neuve (Belgium); Eudes, P.; Lebrun, C. [Nantes Univ., 44 (France). Lab. de Physique Nucleaire; Gonin, M.; Hagel, K.; Wada, R. [Texas A and M Univ., College Station, TX (United States). Cyclotron Inst.; Rosato, E. [Istituto Nazionale di Fisica Nucleare, Naples (Italy); He, Z.Y. [Lanzhou Univ., GS (China). Dept. of Modern Physics; Crema, E. [Grand Accelerateur National d`Ions Lourds (GANIL), 14 - Caen (France)]|[Sao Paulo Univ., SP (Brazil). Inst. de Fisica

    1994-06-01

    A novel method is proposed for studying the evolution of flow phenomena with the incident energy, and for quantitatively estimating the energy of vanishing flow (also called balance energy, E{sub bal}) without reconstructing the reaction plane. We used a method based on the shapes of experimental particle-particle azimuthal correlation functions to determine E{sub bal} for three systems: Ar + Al, Zn + Ti, Zn + Ni. We compare the results with estimations using flow parameter analysis and also with theoretical expectations. (authors). 25 refs.

  17. Graph Zeta Function in the Bethe Free Energy and Loopy Belief Propagation

    CERN Document Server

    Watanabe, Yusuke

    2010-01-01

    We propose a new approach to the analysis of Loopy Belief Propagation (LBP) by establishing a formula that connects the Hessian of the Bethe free energy with the edge zeta function. The formula has a number of theoretical implications on LBP. It is applied to give a sufficient condition that the Hessian of the Bethe free energy is positive definite, which shows non-convexity for graphs with multiple cycles. The formula clarifies the relation between the local stability of a fixed point of LBP and local minima of the Bethe free energy. We also propose a new approach to the uniqueness of LBP fixed point, and show various conditions of uniqueness.

  18. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

    CERN Document Server

    Yao, Kun

    2015-01-01

    We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from electron density. The output of the network is used as a non-local correction to the conventional local and semi-local kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. Numerical noise inherited from the non-linearity of the neural network is identified as the major challenge for the model. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

  19. Amino-functionalized green fluorescent carbon dots as surface energy transfer biosensors for hyaluronidase.

    Science.gov (United States)

    Liu, Siyu; Zhao, Ning; Cheng, Zhen; Liu, Hongguang

    2015-04-21

    Amino-functionalized fluorescent carbon dots have been prepared by hydrothermal treatment of glucosamine with excess pyrophosphate. The produced carbon dots showed stabilized green emission fluorescence at various excitation wavelengths and pH environments. Herein, we demonstrate the surface energy transfer between the amino-functionalized carbon dots and negatively charged hyaluronate stabilized gold nanoparticles. Hyaluronidase can degrade hyaluronate and break down the hyaluronate stabilized gold nanoparticles to inhibit the surface energy transfer. The developed fluorescent carbon dot/gold nanoparticle system can be utilized as a biosensor for sensitive and selective detection of hyaluronidase by two modes which include fluorescence measurements and colorimetric analysis.

  20. N-dimensional switch function for energy conservation in multiprocess reaction dynamics.

    Science.gov (United States)

    Mogo, César; Brandão, João

    2016-06-15

    The MReaDy program was designed for studying Multiprocess Reactive Dynamic systems, that is, complex chemical systems involving different and concurrent reactions. It builds a global potential energy surface integrating a variety of potential energy surfaces, each one of them representing an elementary reaction expected to play a role in the chemical process. For each elementary reaction, energy continuity problems may happen in the transition between potential energy surfaces due to differences in the functional form for each of the fragments, especially if built by different authors. A N-dimensional switch function is introduced in MReaDy in order to overcome such a problem. As an example, results of a collision trajectory calculation for H2  + OH → H3 O are presented, showing smooth transition in the potential energy, leading to conservation in the total energy. Calculations for a hydrogen combustion system from 1000 K up to 4000 K shows a variation of 0.012% when compared to the total energy of the system. © 2016 Wiley Periodicals, Inc.

  1. A comparison of two scales for assessing health professional students’ attitude toward interprofessional learning

    Science.gov (United States)

    Lie, Désirée Annabel; Fung, Cha Chi; Trial, Janet; Lohenry, Kevin

    2013-01-01

    Rationale The validated 19-item Readiness for Interprofessional Learning Scale (RIPLS) is often used for assessing attitudes toward interprofessional education (IPE). The 12-item Interdisciplinary Education Perception Scale (IEPS), also used for this purpose, has not been validated among the professions of medicine, pharmacy, and physician assistants (PAs). The discriminatory ability of the two scales has not been directly compared. Comparison of the two will aid educators in selecting the optimal scale. Objective To compare psychometric properties of the RIPLS and IEPS and to examine the ability of each scale to discriminate mean scores among student subgroups (gender, profession, seniority, and prior IPE exposure). Method We conducted a cross-sectional (Qualtrics©) survey (RIPLS and IEPS) of junior and senior students in medicine (n=360), pharmacy (n=360), and the PA profession (n=106). Descriptive statistics were used to report aggregate mean scores of subgroups. The internal consistency of each scale was assessed using Cronbach's α. Concurrent validity was measured by Pearson's correlation coefficients. Independent-sample t-tests and analysis of variances (ANOVAs) were performed to assess the discriminatory ability of each scale. Cohen's d effect sizes were calculated for all significant pair-wise comparisons. Results Response rate was 82%. Cronbach's α was 0.85 (RIPLS) and 0.91 (IEPS). The RIPLS discriminated scores by gender among junior students only, and scores by IPE exposure among all students. The IEPS distinguished score differences for the three professions among junior students and by prior IPE exposure for all three professions. Neither scale detected differences in mean scores by profession among all students or by level of training among the three professions. Conclusions Neither the RIPLS nor the IEPS has greater discriminatory ability for detecting attitude differences among the student subgroups. Reason for differences may be explained by

  2. A comparison of two scales for assessing health professional students’ attitude toward interprofessional learning

    Directory of Open Access Journals (Sweden)

    Désirée Annabel Lie

    2013-12-01

    Full Text Available Rationale : The validated 19-item Readiness for Interprofessional Learning Scale (RIPLS is often used for assessing attitudes toward interprofessional education (IPE. The 12-item Interdisciplinary Education Perception Scale (IEPS, also used for this purpose, has not been validated among the professions of medicine, pharmacy, and physician assistants (PAs. The discriminatory ability of the two scales has not been directly compared. Comparison of the two will aid educators in selecting the optimal scale. Objective : To compare psychometric properties of the RIPLS and IEPS and to examine the ability of each scale to discriminate mean scores among student subgroups (gender, profession, seniority, and prior IPE exposure. Method : We conducted a cross-sectional (Qualtrics© survey (RIPLS and IEPS of junior and senior students in medicine (n=360, pharmacy (n=360, and the PA profession (n=106. Descriptive statistics were used to report aggregate mean scores of subgroups. The internal consistency of each scale was assessed using Cronbach's α. Concurrent validity was measured by Pearson's correlation coefficients. Independent-sample t-tests and analysis of variances (ANOVAs were performed to assess the discriminatory ability of each scale. Cohen's d effect sizes were calculated for all significant pair-wise comparisons. Results : Response rate was 82%. Cronbach's α was 0.85 (RIPLS and 0.91 (IEPS. The RIPLS discriminated scores by gender among junior students only, and scores by IPE exposure among all students. The IEPS distinguished score differences for the three professions among junior students and by prior IPE exposure for all three professions. Neither scale detected differences in mean scores by profession among all students or by level of training among the three professions. Conclusions : Neither the RIPLS nor the IEPS has greater discriminatory ability for detecting attitude differences among the student subgroups. Reason for differences may be

  3. A comparison of two scales for assessing health professional students' attitude toward interprofessional learning.

    Science.gov (United States)

    Lie, Désirée Annabel; Fung, Cha Chi; Trial, Janet; Lohenry, Kevin

    2013-12-02

    The validated 19-item Readiness for Interprofessional Learning Scale (RIPLS) is often used for assessing attitudes toward interprofessional education (IPE). The 12-item Interdisciplinary Education Perception Scale (IEPS), also used for this purpose, has not been validated among the professions of medicine, pharmacy, and physician assistants (PAs). The discriminatory ability of the two scales has not been directly compared. Comparison of the two will aid educators in selecting the optimal scale. To compare psychometric properties of the RIPLS and IEPS and to examine the ability of each scale to discriminate mean scores among student subgroups (gender, profession, seniority, and prior IPE exposure). We conducted a cross-sectional (Qualtrics(©)) survey (RIPLS and IEPS) of junior and senior students in medicine (n=360), pharmacy (n=360), and the PA profession (n=106). Descriptive statistics were used to report aggregate mean scores of subgroups. The internal consistency of each scale was assessed using Cronbach's α. Concurrent validity was measured by Pearson's correlation coefficients. Independent-sample t-tests and analysis of variances (ANOVAs) were performed to assess the discriminatory ability of each scale. Cohen's d effect sizes were calculated for all significant pair-wise comparisons. Response rate was 82%. Cronbach's α was 0.85 (RIPLS) and 0.91 (IEPS). The RIPLS discriminated scores by gender among junior students only, and scores by IPE exposure among all students. The IEPS distinguished score differences for the three professions among junior students and by prior IPE exposure for all three professions. Neither scale detected differences in mean scores by profession among all students or by level of training among the three professions. Neither the RIPLS nor the IEPS has greater discriminatory ability for detecting attitude differences among the student subgroups. Reason for differences may be explained by slightly different scale constructs. The RIPLS

  4. Toward a global description of nuclear charge radii: Exploring the Fayans energy density functional

    Science.gov (United States)

    Reinhard, P.-G.; Nazarewicz, W.

    2017-06-01

    Background: Binding energies and charge radii are fundamental properties of atomic nuclei. When inspecting their particle-number dependence, both quantities exhibit pronounced odd-even staggering. While the odd-even effect in binding energy can be attributed to nucleonic pairing, the origin of staggering in charge radii is less straightforward to ascertain. Purpose: In this work, we study the odd-even effect in binding energies and charge radii, and systematic behavior of differential radii, to identify the underlying components of the effective nuclear interaction. Method: We apply nuclear density functional theory using a family of Fayans and Skyrme energy density functionals fitted to similar data sets but using different optimization protocols. We inspect various correlations between differential charge radii, odd-even staggering in energies and radii, and nuclear matter properties. The Fayans functional is assumed to be in the local FaNDF0 form. Detailed analysis is carried out for medium-mass and heavy semimagic nuclei with a particular focus on the Ca chain. Results: By making the surface and pairing terms dependent on density gradients, the Fayans functional offers the superb simultaneous description of odd-even staggering effects in energies and charge radii. Conversely, when the data on differential radii are added to the pool of fit observables, the coupling constants determining the strengths of the gradient terms of Fayans functional are increased by orders of magnitude. The Skyrme functional optimized in this work with the generalized Fayans pairing term offers results of similar quality. We quantify these findings by performing correlation analysis based on the statistical linear regression technique. The nuclear matter parameters characterizing Fayans and Skyrme functionals optimized to similar data sets are fairly close. Conclusion: The Fayans paring functional, with its generalized density dependence, significantly improves the description of

  5. Assessment of Density Functional Methods for Exciton Binding Energies and Related Optoelectronic Properties

    CERN Document Server

    Lee, Jui-Che; Lin, Shiang-Tai

    2015-01-01

    The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether modern quantum-mechanical calculations, mostly based on Kohn-Sham density functional theory (KS-DFT) and time-dependent density functional theory (TDDFT), are reliably accurate for exciton binding energies. In this study, the exciton binding energies and related optoelectronic properties (e.g., the ionization potentials, electron affinities, fundamental gaps, and optical gaps) of 121 small- to medium-sized molecules are calculated using KS-DFT and TDDFT with various density functionals. Our KS-DFT and TDDFT results are compared with those calculated using highly accurate CCSD and EOM-CCSD methods, respectively. The omegaB97, omegaB97X, and omegaB97X-D functionals are shown to generally outperform (with a mean absolute error of 0.36 eV) other functionals for the properties inve...

  6. Second-order two-scale analysis and numerical algorithms for the hyperbolic-parabolic equations with rapidly oscillating coefficients

    Science.gov (United States)

    Dong, Hao; Nie, Yu-Feng; Cui, Jun-Zhi; Wu, Ya-Tao

    2015-09-01

    We study the hyperbolic-parabolic equations with rapidly oscillating coefficients. The formal second-order two-scale asymptotic expansion solutions are constructed by the multiscale asymptotic analysis. In addition, we theoretically explain the importance of the second-order two-scale solution by the error analysis in the pointwise sense. The associated explicit convergence rates are also obtained. Then a second-order two-scale numerical method based on the Newmark scheme is presented to solve the equations. Finally, some numerical examples are used to verify the effectiveness and efficiency of the multiscale numerical algorithm we proposed. Project supported by the National Natural Science Foundation of China (Grant No. 11471262), the National Basic Research Program of China (Grant No. 2012CB025904), and the State Key Laboratory of Science and Engineering Computing and the Center for High Performance Computing of Northwestern Polytechnical University, China.

  7. From dilute matter to the equilibrium point in the energy--density--functional theory

    CERN Document Server

    Yang, C J; Lacroix, D

    2016-01-01

    Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to equilibrium. Guided on one side by the success of the Skyrme density functional and, on the other side, by resummation techniques used in Effective Field Theories for systems with large scattering lengths, a new energy--density functional is proposed. This functional, adjusted on microscopic calculations, reproduces the nuclear equations of state of neutron and symmetric matter at various densities. Furthermore, it provides reasonable saturation properties as well as an appropriate density dependence for the symmetry energy.

  8. Neutron-star matter within the energy-density functional theory and neutron-star structure

    Energy Technology Data Exchange (ETDEWEB)

    Fantina, A. F.; Chamel, N.; Goriely, S. [Institut d' Astronomie et d' Astrophysique, CP226, Université Libre de Bruxelles (ULB), 1050 Brussels (Belgium); Pearson, J. M. [Dépt. de Physique, Université de Montréal, Montréal (Québec), H3C 3J7 (Canada)

    2015-02-24

    In this lecture, we will present some nucleonic equations of state of neutron-star matter calculated within the nuclear energy-density functional theory using generalized Skyrme functionals developed by the Brussels-Montreal collaboration. These equations of state provide a consistent description of all regions of a neutron star. The global structure of neutron stars predicted by these equations of state will be discussed in connection with recent astrophysical observations.

  9. Vacuum energy as a c-function for theories with dynamically generated masses

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar, A.C., E-mail: arlene.aguilar@ufabc.edu.b [Federal University of ABC, CCNH, Rua Santa Adelia 166, 09210-170, Santo Andre (Brazil); Doff, A. [Universidade Tecnologica Federal do Parana - UTFPR, COMAT, Via do Conhecimento Km 01, 85503-390, Pato Branco, PR (Brazil); Natale, A.A. [Instituto de Fisica Teorica, UNESP - Universidade Estadual Paulista, Rua Dr. Bento T. Ferraz, 271, Bloco II, 01140-070, Sao Paulo (Brazil)

    2011-01-24

    We argue that in asymptotically free non-Abelian gauge theories possessing the phenomenon of dynamical mass generation the {beta} function is negative up to a value of the coupling constant that corresponds to a non-trivial fixed point, in agreement with recent AdS/QCD analysis. This fixed point happens at the minimum of the vacuum energy ({Omega}), which, as a characteristic of theories with dynamical mass generation, has the properties of a c-function.

  10. Alpha-decay energies of superheavy nuclei for the Fayans functional

    CERN Document Server

    Tolokonnikov, S V; Kortelainen, M; Lutostansky, Yu S; Saperstein, E E

    2016-01-01

    Alpha-decay energies for several chains of super-heavy nuclei are calculated by using Fayans functional FaNDF$^0$. They are compared to the experimental data and predictions of two Skyrme functionals, SLy4 and SkM*, and of the macro-micro method as well. The corresponding lifetimes are calculated with the use of the semi-phenomenological formulas by Parkhomenko and Sobiczewski and by Royer and Zhang.

  11. Functional Perfluoroalkyl Polyhedral Oligomeric Silsesquioxane (F-POSS): Building Blocks for Low Surface Energy Materials

    Science.gov (United States)

    2010-10-21

    Technical Paper 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE 5a. CONTRACT NUMBER Functional Perfluoroalkyl Polyhedral Oligomeric Silsesquioxane (F...long chain fluorinated alkyl groups ranging from 6-12 carbon atoms in length. Herein, a disilanol perfluoroalkyl polyhedral oligomeric...FUNCTIONAL PERFLUOROALKYL POLYHEDRAL OLIGOMERIC SILSESQUIOXANES (F-POSS): BUILDING BLOCKS FOR LOW SURFACE ENERGY MATERIA LS Sean M Rami,.e:, Yvonne Dia

  12. Derivation of a Nonlinear Reynolds Stress Model Using Renormalization Group Analysis and Two-Scale Expansion Technique

    Institute of Scientific and Technical Information of China (English)

    LIU Zheng-Feng; WANG Xiao-Hong

    2008-01-01

    Adopting Yoshizawa's two-scale expansion technique,the fluctuating field is expanded around the isotropic field.The renormalization group method is applied for calculating the covariance of the fluctuating field at the lower order expansion,A nonlinear Reynolds stress model is derived and the turbulent constants inside are evaluated analytically.Compared with the two-scale direct interaction approximation analysis for turbulent shear flows proposed by Yoshizawa,the calculation is much more simple.The analytical model presented here is close to the Speziale model,which is widely applied in the numerical simulations for the complex turbulent flows.

  13. Two-scale analysis method for predicting heat transfer performance of composite materials with random grain distribution

    Institute of Scientific and Technical Information of China (English)

    LI Youyun; CUI Junzhi

    2004-01-01

    A two-scale analysis (TSA) method for predicting the heat transfer performance of composite materials with the random distribution of same-scale grains is presented. First the representation of the materials with the random distribution is briefly described. Then the two-scale analysis formulation of heat transfer behavior of the materials with random grain distribution of small periodicity is formally derived by means of construction way for each cell. Finally the numerical result on the heat transfer parameters of composite materials is shown. The numerical result shows that TSA is effective to predict the heat transfer performance of composite materials with random grain distribution.

  14. Energy Optimization of Many-Body Wave Functions: Application to Silicon Interstitial Defects

    Science.gov (United States)

    Parker, W. D.; Driver, K. P.; Hennig, R. G.; Wilkins, J. W.; Umrigar, C. J.

    2006-03-01

    Energy minimization [1], as opposed to the standard variance minimization [2], of the Jastrow factor results not only in lower variational Monte Carlo (VMC) energies but also in lower diffusion Monte Carlo (DMC) energies for systems that employ a nonlocal pseudopotential. We apply this approach to solids: single-interstitials in silicon. Allowing the Jastrow for the defect atom(s) to differ from that for bulk atoms lowers the VMC energy but not the DMC energy, indicating the pseudopotential locality error is small. DMC energies from 8 and 64 atom cells (plus interstitial) computed with energy-optimized trial wave functions estimate a 0.2 eV finite-size error in the formation energy. Cubic spline and Lagrange polynomial representations of orbitals have comparable efficiency in memory usage, run time and accuracy. [1] C. J. Umrigar and C. Filippi, Phys. Rev. Lett. 94, 150201 (2005). [2] C. J. Umrigar, K. G. Wilson and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).

  15. From Theory to Econometrics to Energy Policy: Cautionary Tales for Policymaking Using Aggregate Production Functions

    Directory of Open Access Journals (Sweden)

    Matthew K. Heun

    2017-02-01

    Full Text Available Development of energy policy is often informed by economic considerations via aggregate production functions (APFs. We identify a theory-to-policy process involving APFs comprised of six steps: (1 selecting a theoretical energy-economy framework; (2 formulating modeling approaches; (3 econometrically fitting an APF to historical economic and energy data; (4 comparing and evaluating modeling approaches; (5 interpreting the economy; and (6 formulating energy and economic policy. We find that choices made in Steps 1–4 can lead to very different interpretations of the economy (Step 5 and policies (Step 6. To investigate these effects, we use empirical data (Portugal and UK and the Constant Elasticity of Substitution (CES APF to evaluate four modeling choices: (a rejecting (or not the cost-share principle; (b including (or not energy; (c quality-adjusting (or not factors of production; and (d CES nesting structure. Thereafter, we discuss two revealing examples for which different upstream modeling choices lead to very different policies. In the first example, the (kle nesting structure implies significant investment in energy, while other nesting structures suggest otherwise. In the second example, unadjusted factors of production suggest balanced investment in labor and energy, while quality-adjusting suggests significant investment in labor over energy. Divergent outcomes provide cautionary tales for policymakers: greater understanding of upstream modeling choices and their downstream implications is needed.

  16. Development of an Enhanced Payback Function for the Superior Energy Performance Program

    Energy Technology Data Exchange (ETDEWEB)

    Therkelsen, Peter; Rao, Prakash; McKane, Aimee; Sabouni, Ridah; Sheihing, Paul

    2015-08-03

    The U.S. DOE Superior Energy Performance (SEP) program provides recognition to industrial and commercial facilities that achieve certification to the ISO 50001 energy management system standard and third party verification of energy performance improvements. Over 50 industrial facilities are participating and 28 facilities have been certified in the SEP program. These facilities find value in the robust, data driven energy performance improvement result that the SEP program delivers. Previous analysis of SEP certified facility data demonstrated the cost effectiveness of SEP and identified internal staff time to be the largest cost component related to SEP implementation and certification. This paper analyzes previously reported and newly collected data of costs and benefits associated with the implementation of an ISO 50001 and SEP certification. By disaggregating “sunk energy management system (EnMS) labor costs”, this analysis results in a more accurate and detailed understanding of the costs and benefits of SEP participation. SEP is shown to significantly improve and sustain energy performance and energy cost savings, resulting in a highly attractive return on investment. To illustrate these results, a payback function has been developed and is presented. On average facilities with annual energy spend greater than $2M can expect to implement SEP with a payback of less than 1.5 years. Finally, this paper also observes and details decreasing facility costs associated with implementing ISO 50001 and certifying to the SEP program, as the program has improved from pilot, to demonstration, to full launch.

  17. Global study of beyond-mean-field correlation energies in covariant energy density functional theory using a collective Hamiltonian method

    CERN Document Server

    Lu, K Q; Li, Z P; Yao, J M; Meng, J

    2015-01-01

    We report the first global study of dynamic correlation energies (DCEs) associated with rotational motion and quadrupole shape vibrational motion in a covariant energy density functional (CEDF) for 575 even-even nuclei with proton numbers ranging from $Z=8$ to $Z=108$ by solving a five-dimensional collective Hamiltonian, the collective parameters of which are determined from triaxial relativistic mean-field plus BCS calculation using the PC-PK1 force. After taking into account these beyond mean-field DCEs, the root-mean-square (rms) deviation with respect to nuclear masses is reduced significantly down to 1.14 MeV, which is smaller than those of other successful CEDFs: NL3* (2.96 MeV), DD-ME2 (2.39 MeV), DD-ME$\\delta$ (2.29 MeV) and DD-PC1 (2.01 MeV). Moreover, the rms deviation for two-nucleon separation energies is reduced by $\\sim34\\%$ in comparison with cranking prescription.

  18. Functional unit, technological dynamics, and scaling properties for the life cycle energy of residences.

    Science.gov (United States)

    Frijia, Stephane; Guhathakurta, Subhrajit; Williams, Eric

    2012-02-07

    Prior LCA studies take the operational phase to include all energy use within a residence, implying a functional unit of all household activities, but then exclude related supply chains such as production of food, appliances, and household chemicals. We argue that bounding the functional unit to provision of a climate controlled space better focuses the LCA on the building, rather than activities that occur within a building. The second issue explored in this article is how technological change in the operational phase affects life cycle energy. Heating and cooling equipment is replaced at least several times over the lifetime of a residence; improved efficiency of newer equipment affects life cycle energy use. The third objective is to construct parametric models to describe LCA results for a family of related products. We explore these three issues through a case study of energy use of residences: one-story and two-story detached homes, 1,500-3,500 square feet in area, located in Phoenix, Arizona, built in 2002 and retired in 2051. With a restricted functional unit and accounting for technological progress, approximately 30% of a building's life cycle energy can be attributed to materials and construction, compared to 0.4-11% in previous studies.

  19. Statistical Measurement of the Gamma-ray Source-count Distribution as a Function of Energy

    CERN Document Server

    Zechlin, Hannes-S; Donato, Fiorenza; Fornengo, Nicolao; Regis, Marco

    2016-01-01

    Statistical properties of photon count maps have recently been proven as a new tool to study the composition of the gamma-ray sky with high precision. We employ the 1-point probability distribution function of 6 years of Fermi-LAT data to measure the source-count distribution dN/dS and the diffuse components of the high-latitude gamma-ray sky as a function of energy. To that aim, we analyze the gamma-ray emission in five adjacent energy bands between 1 GeV and 171 GeV. It is demonstrated that the source-count distribution as a function of flux is compatible with a broken power law up to energies of 50 GeV. The index below the break is between 1.95 and 2.0. For higher energies, a simple power law fits the data, with an index of 2.2^{+0.7}_{-0.3} in the energy band between 50 GeV and 171 GeV. Upper limits on further possible breaks as well as the angular power of unresolved sources are derived. We find that point source populations probed by this method can explain 83^{+7}_{-13}% (81^{+52}_{-19}%) of the extrag...

  20. 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.

  1. Physiological Interactions of Nanoparticles in Energy Metabolism, Immune Function and Their Biosafety: A Review.

    Science.gov (United States)

    Gomes, Antony; Sengupta, Jayeeta; Datta, Poulami; Ghosh, Sourav; Gomes, Aparna

    2016-01-01

    Nanoparticles owing to their unique physico-chemical properties have found its application in various biological processes, including metabolic pathways taking place within the body. This review tried to focus the involvement of nanoparticles in metabolic pathways and its influence in the energy metabolism, a fundamental criteria for the survival and physiological activity of living beings. The human body utilizes energy derived from food resources through a series of biochemical reactions involving several enzymes, co-factors (metals, non-metals, vitamins etc.) through the metabolic pathways (glycolysis, tri carboxylic acid cycle, oxidative phosphorylation, electron transport chain, etc.) in cellular system. Energy metabolism is also involved in the immune networking of the body for self defence and against pathophysiology. The immune system comprises of different cells and tissues, bioactive molecules for self defence and to fight against diseases. In the recent times, it has been reported through in vivo and in vitro studies that nanoparticles have direct influence on body's immune functions, and can modulate immunity by either suppressing or enhancing it. A comprehensive overview of nanoparticles and its involvement in immune function of the body in normal and pathophysiological conditions has been discussed. Considering these perspectives on nanoparticle interaction another important area which has been highlighted is the biosafety issues which are necessary before therapeutic applications. It is expected that development of physiologically compatible nanoparticles controlling energy metabolic processes, immune functions may show new dimension in the pathophysiology linked with energy and immunity.

  2. Analytical Potential Energy Function for the Ground State X1∑+ of Lanthanum Monofluoride

    Institute of Scientific and Technical Information of China (English)

    CHEN Lin-Hong; SHANG Ren-Cheng

    2003-01-01

    The equilibrium geometry, harmonic frequency and bond dissociation energy of lanthanum monofluoride have been calculated using Density-Functional Theory (DFT), post-HF methods MP2 and CCSD(T) with the energyconsistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit of the ground state of LaF are determined based on atomic and molecular reaction statics. Potential energy curve scans for the ground state X 1∑+ have been performed at B3LYP and CCSD(T) levels, due to their better results of harmonic frequency and bond dissociation energy. We find that the potential energy calculated with CCSD(T) is about 0.6 eV larger than the bond dissociation energy, when the internuclear distance is as large as 0.8 nm. The problem that single-reference ab initio methods do not meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive the analytical Murrell-Sorbie potential energy function. Vibrotational spectroscopic constants Be, ωe, ωeχe, αe, βe, De and He obtained by the standard Dunham treatment coincide well with the results of rotational analyses on spectroscopic experiments.

  3. Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

    Science.gov (United States)

    Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

    2017-10-01

    Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

  4. Ab initio and work function and surface energy anisotropy of LaB6

    NARCIS (Netherlands)

    Uijttewaal, M. A.; de Wijs, G. A.; de Groot, R. A.

    2006-01-01

    Lanthanum hexaboride is one of the cathode materials most used in high-power electronics technology, but the many experimental results do not provide a consistent picture of the surface properties. Therefore, we report the first ab initio calculations of the work functions and surface energies of

  5. A Game for Energy-Aware Allocation of Virtualized Network Functions

    Directory of Open Access Journals (Sweden)

    Roberto Bruschi

    2016-01-01

    Full Text Available Network Functions Virtualization (NFV is a network architecture concept where network functionality is virtualized and separated into multiple building blocks that may connect or be chained together to implement the required services. The main advantages consist of an increase in network flexibility and scalability. Indeed, each part of the service chain can be allocated and reallocated at runtime depending on demand. In this paper, we present and evaluate an energy-aware Game-Theory-based solution for resource allocation of Virtualized Network Functions (VNFs within NFV environments. We consider each VNF as a player of the problem that competes for the physical network node capacity pool, seeking the minimization of individual cost functions. The physical network nodes dynamically adjust their processing capacity according to the incoming workload, by means of an Adaptive Rate (AR strategy that aims at minimizing the product of energy consumption and processing delay. On the basis of the result of the nodes’ AR strategy, the VNFs’ resource sharing costs assume a polynomial form in the workflows, which admits a unique Nash Equilibrium (NE. We examine the effect of different (unconstrained and constrained forms of the nodes’ optimization problem on the equilibrium and compare the power consumption and delay achieved with energy-aware and non-energy-aware strategy profiles.

  6. On the ground state energy of the delta-function Fermi gas

    Science.gov (United States)

    Tracy, Craig A.; Widom, Harold

    2016-10-01

    The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

  7. Novel Formalism for Energy Eigenvalue Problem with Hamiltonian Expressible as Function of Angular Momentum

    Institute of Scientific and Technical Information of China (English)

    吴颖; 罗亚军; 杨晓雪

    2003-01-01

    We present a novel formalism for energy eigenvalue problems when the corresponding Hamiltonians can be expressed as a function of an angular momentum. The problems are turned into finding operator polynomials by solving a c-number differential equation. Simple and efficient computer-aided analytical and numerical methods may be developed based on the formalism.

  8. Quaternary Structure and Functional Unit of Energy Coupling Factor (ECF)-type Transporters

    NARCIS (Netherlands)

    Beek, Josy ter; Duurkens, Ria H.; Erkens, Guus B.; Slotboom, Dirk Jan

    2011-01-01

    ATP-binding cassette (ABC) transporters mediate transport of diverse substrates across membranes. We have determined the quaternary structure and functional unit of the recently discovered ECF-type (energy coupling factor) of ABC transporters, which is widespread among prokaryotes. ECF transporters

  9. Shape Derivative of Energy Functional in an Infinite Elastic Strip with a Semi-Infinite Crack

    OpenAIRE

    Itou, Hiromichi; TANI, Atusi

    2006-01-01

    In this paper we study linear elasticity equations in an infinite elastic strip with a semi-infinite crack. We find the derivative of the energy functional as the crack shifts with an angle. Then we obtain the formula given by surface force and the angle.

  10. Low-energy enhancement in the \\gamma-ray strength functions of $^{73,74}$Ge

    CERN Document Server

    Renstrøm, T; Utsumoniya, H; Schwengner, R; Goriely, S; Larsen, A C; Filipescu, D M; Gheorghe, I; Bernstein, L A; Bleuel, D L; Glodariu, T; Görgen, A; Guttormsen, M; Hagen, T W; Kheswa, B V; Lui, Y -W; Negi, D; Ruud, I E; Shima, T; Siem, S; Takahisa, K; Tesileanu, O; Tornyi, T G; Tveten, G M; Wiedeking, M

    2015-01-01

    The $\\gamma$-ray strength functions and level densities of $^{73,74}$Ge have been extracted up to the neutron separation energy S$_n$ from particle-$\\gamma$ coincidence data using the Oslo method. Moreover, the $\\gamma$-ray strength function of $^{74}$Ge above S$_n$ has been determined from photo-neutron measurements, hence these two experiments cover the range of E$_\\gamma \\approx$ 1-13 MeV for $^{74}$Ge. The obtained data show that both $^{73,74}$Ge display an increase in strength at low $\\gamma$ energies. The experimental $\\gamma$-ray strength functions are compared with $M1$ strength functions deduced from average $B(M1)$ values calculated within the shell model for a large number of transitions. The observed low-energy enhancements in $^{73,74}$Ge are adopted in the calculations of the $^{72,73}$Ge(n,$\\gamma$) cross sections, where there are no direct experimental data. Calculated reaction rates for more neutron-rich germanium isotopes are shown to be strongly dependent on the presence of the low-energy ...

  11. Asymptotically adjusted self-consistent multiplicative parameter exchange-energy-functional method: Application to diatomic molecules

    Science.gov (United States)

    Karasiev, Valentin V.; Ludeña, Eduardo V.

    2002-03-01

    An asymptotically adjusted self-consistent α (AASCα) method is advanced for the purpose of constructing an accurate orbital-dependent local exchange potential with correct asymptotic behavior. This local potential is made up of the Slater potential plus an additional term containing a multiplicative parameter αx (a self-consistently determined orbital functional) times a local response potential that is approximated using standard exchange-energy functionals. Applications of the AASCα functionals to diatomic molecules yield significantly improved total, exchange, and atomization energies that compare quite well, but at a much lower computational cost, with those obtained by the exact orbital-dependent exchange energy treatment [S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999); A. Görling, Phys. Rev. Lett. 83, 5459 (1999)] (in fact, the present results are very close to the Hartree-Fock ones). Moreover, because in the AASCα method the exchange potential tends toward the correct (-1/r) asymptotic behavior, the ionization potentials approximated by the negative of the highest-occupied-orbital energy have a closer agreement with experimental values than those resulting from current approximate density functionals. Finally, we show that in the context of the present method it is possible to introduce some generalizations to the Gritsenko-van Leeuwen-van Lenthe-Baerends model [O. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995)].

  12. Dynamic energy landscapes of riboswitches help interpret conformational rearrangements and function.

    Directory of Open Access Journals (Sweden)

    Giulio Quarta

    Full Text Available Riboswitches are RNAs that modulate gene expression by ligand-induced conformational changes. However, the way in which sequence dictates alternative folding pathways of gene regulation remains unclear. In this study, we compute energy landscapes, which describe the accessible secondary structures for a range of sequence lengths, to analyze the transcriptional process as a given sequence elongates to full length. In line with experimental evidence, we find that most riboswitch landscapes can be characterized by three broad classes as a function of sequence length in terms of the distribution and barrier type of the conformational clusters: low-barrier landscape with an ensemble of different conformations in equilibrium before encountering a substrate; barrier-free landscape in which a direct, dominant "downhill" pathway to the minimum free energy structure is apparent; and a barrier-dominated landscape with two isolated conformational states, each associated with a different biological function. Sharing concepts with the "new view" of protein folding energy landscapes, we term the three sequence ranges above as the sensing, downhill folding, and functional windows, respectively. We find that these energy landscape patterns are conserved in various riboswitch classes, though the order of the windows may vary. In fact, the order of the three windows suggests either kinetic or thermodynamic control of ligand binding. These findings help understand riboswitch structure/function relationships and open new avenues to riboswitch design.

  13. Covariant energy density functionals: nuclear matter constraints and global ground state properties

    CERN Document Server

    Afanasjev, A V

    2016-01-01

    The correlations between global description of the ground state properties (binding energies, charge radii) and nuclear matter properties of the state-of-the-art covariant energy density functionals have been studied. It was concluded that the strict enforcement of the constraints on the nuclear matter properties (NMP) defined in Ref.\\ \\cite{RMF-nm} will not necessary lead to the functionals with good description of the binding energies and other ground and excited state properties. In addition, it will not substantially reduce the uncertainties in the predictions of the binding energies in neutron-rich systems. It turns out that the functionals, which come close to satisfying these NMP constraints, have some problems in the description of existing data. On the other hand, these problems are either absent or much smaller in the functionals which are carefully fitted to finite nuclei but which violate some NMP constraints. This is a consequence of the fact that the properties of finite nuclei are defined not o...

  14. Ab initio and work function and surface energy anisotropy of LaB6

    NARCIS (Netherlands)

    Uijttewaal, M. A.; de Wijs, G. A.; de Groot, R. A.

    2006-01-01

    Lanthanum hexaboride is one of the cathode materials most used in high-power electronics technology, but the many experimental results do not provide a consistent picture of the surface properties. Therefore, we report the first ab initio calculations of the work functions and surface energies of th

  15. The molecular structure and analytical potential energy function of HCO (X2A')

    Institute of Scientific and Technical Information of China (English)

    Wu Dong-Lan; Cheng Xin-Lu; Yang Xiang-Dong; Xie An-Dong; Ruan Wen; Yu Xiao-Guang; Wan Hui-Jun

    2007-01-01

    In this paper the equilibrium structure of HCO has been optimized by using density functional theory (DFT)/ B3P86 method and CC-PVTZ basis. It has a bent (Cs, X2A') ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO (X2A') molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO (X2A'), such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO (X2A') is reasonable and very satisfactory.

  16. Emerging operando and x-ray pair distribution function methods for energy materials development

    Energy Technology Data Exchange (ETDEWEB)

    Chapman, Karena W.

    2016-03-01

    Our energy needs drive widespread materials research. Advances in materials characterization are critical to this research effort. Using new characterization tools that allow us to probe the atomic structure of energy materials in situ as they operate, we can identify how their structure is linked to their functional properties and performance. These fundamental insights serve as a roadmap to enhance performance in the next generation of advanced materials. In the last decade, developments in synchrotron instrumentation have made the pair distribution function (PDF) method and operando x-ray studies more readily accessible tools capable of providing valuable insights into complex materials systems. Here, the emergence of the PDF method as a versatile structure characterization tool and the further enhancement of this method through developments in operando capabilities and multivariate data analytics are described. These advances in materials characterization are demonstrated by several highlighted studies focused on energy storage in batteries.

  17. Level densities of iron isotopes and lower-energy enhancement of y-strength function

    Energy Technology Data Exchange (ETDEWEB)

    Voinov, A V; Grimes, S M; Agvaanluvsan, U; Algin, E; Belgya, T; Brune, C R; Guttormsen, M; Hornish, M J; Massey, T N; Mitchell, G; Rekstad, J; Schiller, A; Siem, S

    2005-08-30

    The neutron spectrum from the {sup 55}Mn(d,n){sup 56}Fe reaction has been measured at E{sub d} = 7 MeV. The level density of {sup 56}Fe obtained from neutron evaporation spectrum has been compared to the level density from Oslo-type {sup 57}Fe({sup 3}He, a{gamma}){sup 56}Fe experiment [1]. The good agreement supports the recent results [1, 8] including an availability of a low-energy enhancement in the {gamma}-strength function for iron isotopes. The new level density function allowed us to investigate an excitation energy dependence of this enhancement, which is shown to increase with increasing excitation energy.

  18. Structural and Functional Hierarchy in Photosynthetic Energy Conversion—from Molecules to Nanostructures

    Science.gov (United States)

    Szabó, Tibor; Magyar, Melinda; Hajdu, Kata; Dorogi, Márta; Nyerki, Emil; Tóth, Tünde; Lingvay, Mónika; Garab, Győző; Hernádi, Klára; Nagy, László

    2015-12-01

    Basic principles of structural and functional requirements of photosynthetic energy conversion in hierarchically organized machineries are reviewed. Blueprints of photosynthesis, the energetic basis of virtually all life on Earth, can serve the basis for constructing artificial light energy-converting molecular devices. In photosynthetic organisms, the conversion of light energy into chemical energy takes places in highly organized fine-tunable systems with structural and functional hierarchy. The incident photons are absorbed by light-harvesting complexes, which funnel the excitation energy into reaction centre (RC) protein complexes containing redox-active chlorophyll molecules; the primary charge separations in the RCs are followed by vectorial transport of charges (electrons and protons) in the photosynthetic membrane. RCs possess properties that make their use in solar energy-converting and integrated optoelectronic systems feasible. Therefore, there is a large interest in many laboratories and in the industry toward their use in molecular devices. RCs have been bound to different carrier matrices, with their photophysical and photochemical activities largely retained in the nano-systems and with electronic connection to conducting surfaces. We show examples of RCs bound to carbon-based materials (functionalized and non-functionalized single- and multiwalled carbon nanotubes), transitional metal oxides (ITO) and conducting polymers and porous silicon and characterize their photochemical activities. Recently, we adapted several physical and chemical methods for binding RCs to different nanomaterials. It is generally found that the P+(QAQB)- charge pair, which is formed after single saturating light excitation is stabilized after the attachment of the RCs to the nanostructures, which is followed by slow reorganization of the protein structure. Measuring the electric conductivity in a direct contact mode or in electrochemical cell indicates that there is an

  19. The relation between the electron energy loss spectra of hafnia and its dielectric function

    Science.gov (United States)

    Vos, Maarten; Grande, Pedro Luis

    2014-12-01

    Recently two papers have been published deriving the dielectric function from hafnia from electron energy loss data (Jin et al. Applied Physics Letters 100 083713 (2006), Behar et al. Phys. Rev A. 80 062901 (2009)). The obtained dielectric functions are compared in their optical limit and differ considerably. Here we try to clarify the situation by presenting new experimental data and review the analysis procedure used in the earlier work. We conclude that the discrepancy is most likely caused by a shortcoming in the way that the momentum-dependence of the dielectric function is modelled.

  20. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

    DEFF Research Database (Denmark)

    Cornaton, Y.; Stoyanova, A.; Jensen, Hans Jørgen Aagaard;

    2013-01-01

    An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse and relies on a long-range-interacting wave function instead...... expression when expanded in perturbation theory. In contrast to the usual RSDH functionals, RSDHf describes the coupling between long- and short-range correlations as an orbital-dependent contribution. Calculations on the first four noble-gas dimers show that this coupling has a significant effect...

  1. Temporal energy partitions of Florida extreme sea level events as a function of Atlantic multidecadal oscillation

    Directory of Open Access Journals (Sweden)

    J. Park

    2010-06-01

    Full Text Available An energy-conservative metric based on the discrete wavelet transform is applied to assess the relative energy distribution of extreme sea level events across different temporal scales. The metric is applied to coastal events at Key West and Pensacola Florida as a function of two Atlantic Multidecadal Oscillation (AMO regimes. Under AMO warm conditions there is a small but significant redistribution of event energy from nearly static into more dynamic (shorter duration timescales at Key West, while at Pensacola the AMO-dependent changes in temporal event behaviour are less pronounced. Extreme events with increased temporal dynamics might be consistent with an increase in total energy of event forcings which may be a reflection of more energetic storm events during AMO warm phases. As dynamical models mature to the point of providing regional climate index predictability, coastal planners may be able to consider such temporal change metrics in planning scenarios.

  2. Temporal energy partitions of Florida extreme sea level events as a function of Atlantic multidecadal oscillation

    Directory of Open Access Journals (Sweden)

    J. Park

    2010-03-01

    Full Text Available An energy-conservative metric based on the discrete wavelet transform is applied to assess the relative energy distribution of non-stationary extreme sea level events across different temporal scales. The metric is applied to coastal events at Key West and Pensacola Florida as a function of two Atlantic Multidecadal Oscillation (AMO regimes. Under AMO warm conditions there is a small but significant redistribution of event energy from nearly static into more dynamic timescales at Key West, while at Pensacola the AMO-dependent changes in temporal event behaviour are less pronounced. Extreme events with increased temporal dynamics are consistent with an increase in total energy of event forcings which may be a reflection of more energetic storm events during AMO warm phases. As dynamical models mature to the point of providing regional climate index predictability, coastal planners may be able to consider such temporal change metrics in planning scenarios.

  3. Energy trapping of thickness-shear vibration modes of elastic plates with functionally graded materials.

    Science.gov (United States)

    Wang, Ji; Yang, Jiashi; Li, Jiangyu

    2007-03-01

    Energy trapping has important applications in the design of thickness-shear resonators. Considerable efforts have been made for the effective utilization and improvement of energy trapping with variations of plate configurations, such as adding electrodes and contouring. As a new approach in seeking improved energy trapping feature, we analyze thickness-shear vibrations in an elastic plate with functionally graded material (FGM) of in-plane variation of mechanical properties, such as elastic constants and density. A simple and general equation governing the thickness-shear modes is derived from a variational analysis. A plate with piecewise constant material properties is analyzed as an example. It is shown that such a plate can support thickness-shear vibration modes with obvious energy trapping. Bechmann's number for the existence of only one trapped mode also can be determined accordingly.

  4. DART: A Functional-Level Reconfigurable Architecture for High Energy Efficiency

    Directory of Open Access Journals (Sweden)

    David Raphaël

    2008-01-01

    Full Text Available Abstract Flexibility becomes a major concern for the development of multimedia and mobile communication systems, as well as classical high-performance and low-energy consumption constraints. The use of general-purpose processors solves flexibility problems but fails to cope with the increasing demand for energy efficiency. This paper presents the DART architecture based on the functional-level reconfiguration paradigm which allows a significant improvement in energy efficiency. DART is built around a hierarchical interconnection network allowing high flexibility while keeping the power overhead low. To enable specific optimizations, DART supports two modes of reconfiguration. The compilation framework is built using compilation and high-level synthesis techniques. A 3G mobile communication application has been implemented as a proof of concept. The energy distribution within the architecture and the physical implementation are also discussed. Finally, the VLSI design of a 0.13  m CMOS SoC implementing a specialized DART cluster is presented.

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

    Science.gov (United States)

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

    2017-09-27

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

  6. Electromagnetic semitransparent $\\delta$-function plate: Casimir interaction energy between parallel infinitesimally thin plates

    CERN Document Server

    Parashar, Prachi; Shajesh, K V; Schaden, M

    2012-01-01

    We derive boundary conditions for electromagnetic fields on a $\\delta$-function plate. The optical properties of such a plate are shown to necessarily be anisotropic in that they only depend on the transverse properties of the plate. We unambiguously obtain the boundary conditions for a perfectly conducting $\\delta$-function plate in the limit of infinite dielectric response. We show that a material does not "optically vanish" in the thin-plate limit. The thin-plate limit of a plasma slab of thickness $d$ with plasma frequency $\\omega_p^2=\\zeta_p/d$ reduces to a $\\delta$-function plate for frequencies ($\\omega=i\\zeta$) satisfying $\\zeta d \\ll \\sqrt{\\zeta_p d} \\ll 1$. We show that the Casimir interaction energy between two parallel perfectly conducting $\\delta$-function plates is the same as that for parallel perfectly conducting slabs. Similarly, we show that the interaction energy between an atom and a perfect electrically conducting $\\delta$-function plate is the usual Casimir-Polder energy, which is verifi...

  7. Carbon-Based Functional Materials Derived from Waste for Water Remediation and Energy Storage.

    Science.gov (United States)

    Ma, Qinglang; Yu, Yifu; Sindoro, Melinda; Fane, Anthony G; Wang, Rong; Zhang, Hua

    2017-04-01

    Carbon-based functional materials hold the key for solving global challenges in the areas of water scarcity and the energy crisis. Although carbon nanotubes (CNTs) and graphene have shown promising results in various fields of application, their high preparation cost and low production yield still dramatically hinder their wide practical applications. Therefore, there is an urgent call for preparing carbon-based functional materials from low-cost, abundant, and sustainable sources. Recent innovative strategies have been developed to convert various waste materials into valuable carbon-based functional materials. These waste-derived carbon-based functional materials have shown great potential in many applications, especially as sorbents for water remediation and electrodes for energy storage. Here, the research progress in the preparation of waste-derived carbon-based functional materials is summarized, along with their applications in water remediation and energy storage; challenges and future research directions in this emerging research field are also discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Functional genomics of bio-energy plants and related patent activities.

    Science.gov (United States)

    Jiang, Shu-Ye; Ramachandran, Srinivasan

    2013-04-01

    With dwindling fossil oil resources and increased economic growth of many developing countries due to globalization, energy driven from an alternative source such as bio-energy in a sustainable fashion is the need of the hour. However, production of energy from biological source is relatively expensive due to low starch and sugar contents of bioenergy plants leading to lower oil yield and reduced quality along with lower conversion efficiency of feedstock. In this context genetic improvement of bio-energy plants offers a viable solution. In this manuscript, we reviewed the current status of functional genomics studies and related patent activities in bio-energy plants. Currently, genomes of considerable bio-energy plants have been sequenced or are in progress and also large amount of expression sequence tags (EST) or cDNA sequences are available from them. These studies provide fundamental data for more reliable genome annotation and as a result, several genomes have been annotated in a genome-wide level. In addition to this effort, various mutagenesis tools have also been employed to develop mutant populations for characterization of genes that are involved in bioenergy quantitative traits. With the progress made on functional genomics of important bio-energy plants, more patents were filed with a significant number of them focusing on genes and DNA sequences which may involve in improvement of bio-energy traits including higher yield and quality of starch, sugar and oil. We also believe that these studies will lead to the generation of genetically altered plants with improved tolerance to various abiotic and biotic stresses.

  9. Potential applications of low-energy shock waves in functional urology.

    Science.gov (United States)

    Wang, Hung-Jen; Cheng, Jai-Hong; Chuang, Yao-Chi

    2017-08-01

    A shock wave, which carries energy and can propagate through a medium, is a type of continuous transmitted sonic wave with a frequency of 16 Hz-20 MHz. It is accompanied by processes involving rapid energy transformations. The energy associated with shock waves has been harnessed and used for various applications in medical science. High-energy extracorporeal shock wave therapy is the most successful application of shock waves, and has been used to disintegrate urolithiasis for 30 years. At lower energy levels, however, shock waves have enhanced expression of vascular endothelial growth factor, endothelial nitric oxide synthase, proliferating cell nuclear antigen, chemoattractant factors and recruitment of progenitor cells; shock waves have also improved tissue regeneration. Low-energy shock wave therapy has been used clinically with musculoskeletal disorders, ischemic cardiovascular disorders and erectile dysfunction, through the mechanisms of neovascularization, anti-inflammation and tissue regeneration. Furthermore, low-energy shock waves have been proposed to temporarily increase tissue permeability and facilitate intravesical drug delivery. The present review article provides information on the basics of shock wave physics, mechanisms of action on the biological system and potential applications in functional urology. © 2017 The Japanese Urological Association.

  10. Excitation functions of proton-proton elastic scattering at intermediate energies

    Science.gov (United States)

    Scobel, W.; Dohrmann, F.; Bisplinghoff, J.; Hinterberger, F.; Scobel, W.; Altmeier, M.; Bauer, F.; Bisplinghoff, J.; Bissel, T.; Bollmann, R.; Busch, M.; Büßer, K.; Cloth, P.; Danie, R.; Diehl, O.; Dohrmann, F.; Engelhardt, H. P.; Ernst, J.; Eversheim, P. D.; Felden, O.; Flammer, J.; Gasthuber, M.; Gebel, R.; Greiff, J.; Groß, A.; Groß-Hardt, R.; Hebbel, K.; Hinterberger, F.; Hüskes, T.; Jahn, R.; Koch, I.; Langkau, R.; Lindemann, T.; Lindlein, J.; Maier, R.; Maschuw, R.; Mayer-Kuckuk, T.; Pfuff, M.; Prasuhn, D.; Rohdjeß, H.; Rosendaal, D.; von Rossen, P.; Schirm, N.; Schulz-Rojahn, M.; Schwarz, V.; Scobel, W.; Steinbeck, S.; Sterzenbach, G.; Thomas, S.; Trelle, H. J.; Walker, M.; Weise, E.; Wellinghausen, A.; Woller, K.; Ziegler, R.; EDDA Collaboration at COSY; EDDA Collaboration

    1998-03-01

    Excitation functions of proton-proton elastic cross sections have been measured in narrow momentum steps Δp = 28 MeV/c in the kinetic energy range from 0.5 to 2.5 GeV and the angular range 35° ≤ Θcm ≤ 90° with a detector providing ΔΘcm ≈ 1.4° resolution and 82% solid angle coverage. Measurements have been performed continuously during projectile acceleration in the Cooler Synchrotron COSY with an internal CH 2 fiber target; background corrections were derived from measurements with a carbon fiber target and from Monte Carlo simulations of inelastic pp contributions. Particular care was taken to monitor the luminosity as a function of beam energy. The results provide excitation functions and angular distributions of unprecedented precision and internal consistency. The measured cross sections are compared to recent phase shift analyses, and their impact on the present solution SM97 [1] is discussed.

  11. Gyrokinetic turbulence: between idealized estimates and a detailed analysis of nonlinear energy transfers

    CERN Document Server

    Teaca, Bogdan; Told, Daniel

    2016-01-01

    Using large resolution numerical simulations of GK turbulence, spanning an interval ranging from the end of the fluid scales to the electron gyroradius, we study the energy transfers in the perpendicular direction for a proton-electron plasma in a slab magnetic geometry. In addition, to aid our understanding of the nonlinear cascade, we use an idealized test representation for the energy transfers between two scales, mimicking the dynamics of turbulence in an infinite inertial range. For GK turbulence, a detailed analysis of nonlinear energy transfers that account for the separation of energy exchanging scales is performed. We show that locality functions associated with the energy cascade across dyadic (i.e. multiple of two) separated scales achieve an asymptotic state, recovering clear values for the locality exponents. We relate these exponents to the energy exchange between two scales, diagnostics that are less computationally intensive than the locality functions. It is the first time asymptotic locality...

  12. Measurement of the electron structure function F{sub 2}{sup e} at LEP energies

    Energy Technology Data Exchange (ETDEWEB)

    Abdallah, J. [LPNHE, IN2P3-CNRS, Univ. Paris VI et VII, 4 place Jussieu, FR-75252 Paris Cedex 05 (France); Abreu, P. [LIP, IST, FCUL, Av. Elias Garcia, 14-1" o, PT-1000 Lisboa Codex (Portugal); Adam, W. [Institut für Hochenergiephysik, Österr. Akad. d. Wissensch., Nikolsdorfergasse 18, AT-1050 Vienna (Austria); Adzic, P. [Institute of Nuclear Physics, N.C.S.R. Demokritos, P.O. Box 60228, GR-15310 Athens (Greece); Albrecht, T. [Institut für Experimentelle Kernphysik, Universität Karlsruhe, Postfach 6980, DE-76128 Karlsruhe (Germany); Alemany-Fernandez, R. [CERN, CH-1211 Geneva 23 (Switzerland); Allmendinger, T. [Institut für Experimentelle Kernphysik, Universität Karlsruhe, Postfach 6980, DE-76128 Karlsruhe (Germany); Allport, P.P. [Department of Physics, University of Liverpool, P.O. Box 147, Liverpool L69 3BX (United Kingdom); Amaldi, U. [Dipartimento di Fisica, Univ. di Milano-Bicocca and INFN-Milano, Piazza della Scienza 3, IT-20126 Milan (Italy); Amapane, N. [Dipartimento di Fisica Sperimentale, Università di Torino and INFN, Via P. Giuria 1, IT-10125 Turin (Italy); Amato, S. [Univ. Federal do Rio de Janeiro, C.P. 68528 Cidade Univ., Ilha do Fundão, BR-21945-970 Rio de Janeiro (Brazil); Anashkin, E. [Dipartimento di Fisica, Università di Padova and INFN, Via Marzolo 8, IT-35131 Padua (Italy); Andreazza, A. [Dipartimento di Fisica, Università di Milano and INFN-Milano, Via Celoria 16, IT-20133 Milan (Italy); Andringa, S.; Anjos, N. [LIP, IST, FCUL, Av. Elias Garcia, 14-1" o, PT-1000 Lisboa Codex (Portugal); Antilogus, P. [LPNHE, IN2P3-CNRS, Univ. Paris VI et VII, 4 place Jussieu, FR-75252 Paris Cedex 05 (France); and others

    2014-10-07

    The hadronic part of the electron structure function F{sub 2}{sup e} has been measured for the first time, using e{sup +}e{sup −} data collected by the DELPHI experiment at LEP, at centre-of-mass energies of √(s)=91.2–209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The electron structure function F{sub 2}{sup e} data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the contribution of large target photon virtualities is significant. The data presented can serve as a cross-check of the photon structure function F{sub 2}{sup γ} analyses and help in refining existing parameterisations.

  13. Measurement of the electron structure function F2e at LEP energies

    Directory of Open Access Journals (Sweden)

    J. Abdallah

    2014-10-01

    Full Text Available The hadronic part of the electron structure function F2e has been measured for the first time, using e+e− data collected by the DELPHI experiment at LEP, at centre-of-mass energies of s=91.2–209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The electron structure function F2e data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the contribution of large target photon virtualities is significant. The data presented can serve as a cross-check of the photon structure function F2γ analyses and help in refining existing parameterisations.

  14. Energy-efficient specialization of functional units in a Coarse-Grained Reconfigurable Array

    Energy Technology Data Exchange (ETDEWEB)

    Van Essen, B; Panda, R; Wood, A; Ebeling, C; Hauck, S

    2010-12-01

    Functional units provide the backbone of any spatial accelerator by providing the computing resources. The desire for having rich and expensive functional units is in tension with producing a regular and energy-efficient computing fabric. This paper explores the design trade-off between complex, universal functional units and simpler, limited functional units. We show that a modest amount of specialization reduces the area-delay-energy product of an optimized architecture to 0.86x a baseline architecture. Furthermore, we provide a design guideline that allows an architect to customize the contents of the computing fabric just by examining the profile of benchmarks within the application domains. Functional units are the core of compute-intensive spatial accelerators. They perform the computation of interest with support from local storage and communication structures. Ideally, the functional units will provide rich functionality, supporting operations ranging from simple addition, to fused multiply-adds, to advanced transcendental functions and domain specific operations like add-compare-select. However, the total opportunity cost to support the more complex operations is a function of the cost of the hardware, the rate of occurrence of the operation in the application domain, and the inefficiency of emulating the operation with simpler operators. Examples of operations that are typically emulated in spatial accelerators are division and trigonometric functions, which can be solved using table-lookup based algorithms and the CORDIC algorithm. One reason to avoid having direct hardware support for complex operations in a tiled architecture like a Coarse-Grained Reconfigurable Array (CGRA) is that the expensive hardware will typically need to be replicated in some or all of the architecture's tiles. Tiled architecture are designed such that their tiles are either homogeneous or heterogeneous. Homogeneous architectures are simpler to design but heterogeneous

  15. Energy-Latency Tradeoff for In-Network Function Computation in Random Networks

    CERN Document Server

    Balister, Paul; Anandkumar, Animashree; Willsky, Alan

    2011-01-01

    The problem of designing policies for in-network function computation with minimum energy consumption subject to a latency constraint is considered. The scaling behavior of the energy consumption under the latency constraint is analyzed for random networks, where the nodes are uniformly placed in growing regions and the number of nodes goes to infinity. The special case of sum function computation and its delivery to a designated root node is considered first. A policy which achieves order-optimal average energy consumption in random networks subject to the given latency constraint is proposed. The scaling behavior of the optimal energy consumption depends on the path-loss exponent of wireless transmissions and the dimension of the Euclidean region where the nodes are placed. The policy is then extended to computation of a general class of functions which decompose according to maximal cliques of a proximity graph such as the $k$-nearest neighbor graph or the geometric random graph. The modified policy achiev...

  16. Optimizing weights of protein energy function to improve ab initio protein structure prediction

    CERN Document Server

    Wang, Chao; Liu, Juntao; Zhang, Haicang; Ling, Bin; Li, Shuai Cheng; Zheng, Wei-Mou; Bu, Dongbo

    2013-01-01

    Predicting protein 3D structure from amino acid sequence remains as a challenge in the field of computational biology. If protein structure homologues are not found, one has to construct 3D structural conformations from the very beginning by the so-called ab initio approach, using some empirical energy functions. A successful algorithm in this category, Rosetta, creates an ensemble of decoy conformations by assembling selected best short fragments of known protein structures and then recognizes the native state as the highly populated one with a very low energy. Typically, an energy function is a combination of a variety of terms characterizing different structural features, say hydrophobic interactions, van der Waals force, hydrogen bonding, etc. It is critical for an energy function to be capable to distinguish native-like conformations from non-native ones and to drive most initial conformations assembled from fragments to a native-like one in a conformation search process. In this paper we propose a linea...

  17. Global analysis of quadrupole shape invariants based on covariant energy density functionals

    Science.gov (United States)

    Quan, S.; Chen, Q.; Li, Z. P.; Nikšić, T.; Vretenar, D.

    2017-05-01

    Background: The coexistence of different geometric shapes at low energies presents a universal structure phenomenon that occurs over the entire chart of nuclides. Studies of the shape coexistence are important for understanding the microscopic origin of collectivity and modifications of shell structure in exotic nuclei far from stability. Purpose: The aim of this work is to provide a systematic analysis of characteristic signatures of coexisting nuclear shapes in different mass regions, using a global self-consistent theoretical method based on universal energy density functionals and the quadrupole collective model. Method: The low-energy excitation spectrum and quadrupole shape invariants of the two lowest 0+ states of even-even nuclei are obtained as solutions of a five-dimensional collective Hamiltonian (5DCH) model, with parameters determined by constrained self-consistent mean-field calculations based on the relativistic energy density functional PC-PK1, and a finite-range pairing interaction. Results: The theoretical excitation energies of the states, 21+,41+,02+,22+,23+, as well as the B (E 2 ;01+→21+) values, are in very good agreement with the corresponding experimental values for 621 even-even nuclei. Quadrupole shape invariants have been implemented to investigate shape coexistence, and the distribution of possible shape-coexisting nuclei is consistent with results obtained in recent theoretical studies and available data. Conclusions: The present analysis has shown that, when based on a universal and consistent microscopic framework of nuclear density functionals, shape invariants provide distinct indicators and reliable predictions for the occurrence of low-energy coexisting shapes. This method is particularly useful for studies of shape coexistence in regions far from stability where few data are available.

  18. Energy displacement function as a signature for octupole deformation in excited states

    CERN Document Server

    Raduta, A A; Ursu, I I

    2003-01-01

    Energies for three positive and three negative parity bands predicted by the extended coherent states model (ECSM) in sup 2 sup 2 sup 6 Ra are calculated and used to point out new signatures for octupole deformation in ground as well as in beta and gamma bands. A beat pattern is found by using a new displacement energy function which is more appropriate for a spectrum which exhibits large deviation from a linear J(J+1) dependence. The stability against octupole deformation is revisited from a new point of view. (authors)

  19. Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells

    Energy Technology Data Exchange (ETDEWEB)

    Quijada, M. [Departamento de Fisica de Materiales, Facultad de Quimicas UPV/EHU, Apartado 1072, 20080 San Sebastian (Spain); Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Borisov, A.G. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Universite Paris-Sud, Laboratoire des Collisions Atomiques et Moleculaires (France); CNRS, UMR 8625, Laboratoire des Collisions Atomiques et Moleculaires, LCAM, Batiment 351, UPS-11, Orsay, 91405 Orsay Cedex (France); Muino, R.D. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Centro de Fisica de Materiales, Centro Mixto CSIC-UPV/EHU, Edificio Korta, Avenida de Tolosa 72, 20018 San Sebastian (Spain)

    2008-06-15

    Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Modeling and simulation of ion energy distribution functions in technological plasmas

    CERN Document Server

    Mussenbrock, Thomas

    2011-01-01

    The highly advanced treatment of surfaces as etching and deposition is mainly enabled by the extraordinary properties of technological plasmas. The primary factors that influence these processes are the flux and the energy of various species, particularly ions, that impinge the substrate surface. These features can be theoretically described using the ion energy distribution function (IEDF). The article is intended to summarize the fundamental concepts of modeling and simulation of IEDFs from simplified models to self-consistent plasma simulations. Finally, concepts for controlling the IEDF are discussed.

  1. A Physically Based Analytical Model to Predict Quantized Eigen Energies and Wave Functions Incorporating Penetration Effect

    CERN Document Server

    Chowdhury, Nadim; Azim, Zubair Al; Alam, Md Hasibul; Niaz, Iftikhar Ahmad; Khosru, Quazi D M

    2014-01-01

    We propose a physically based analytical compact model to calculate Eigen energies and Wave functions which incorporates penetration effect. The model is applicable for a quantum well structure that frequently appears in modern nano-scale devices. This model is equally applicable for both silicon and III-V devices. Unlike other models already available in the literature, our model can accurately predict all the eigen energies without the inclusion of any fitting parameters. The validity of our model has been checked with numerical simulations and the results show significantly better agreement compared to the available methods.

  2. Functions of a new photoreceptor membrane. [energy conversion via halobacteria rhodopsin changes

    Science.gov (United States)

    Oesterhelt, D.; Stoeckenius, W.

    1973-01-01

    In the investigation of light responses on halobacteria phototaxis; ATP synthesis; and changes in O2 consumption, purple membrane biosynthesis, and proton translocation were found. The last three effects are discussed, which suggest that the purple membrane may function as an energy-coupling membrane for light. It is also suggested that purple membrane, through cyclic light-induced conformational changes of its bacteriorhodopsin, directly converts absorbed light energy into a proton gradient and presumably also an electric potential difference across the membrane analogous to observations in other prokaryotic cells, mitochondria, and chloroplasts.

  3. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

    OpenAIRE

    Cornaton, Yann; Stoyanova, Alexandrina; Jensen, Hans Jørgen Aa.; Fromager, Emmanuel

    2013-01-01

    An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] and relies on a long-range interacting wavefunction instead of the non-interacting Kohn-Sham one. When second-order corrections to the density are neglected, the energy expression reduces to a range-separated double-hyb...

  4. Landau parameters for energy density functionals generated by local finite-range pseudopotentials

    CERN Document Server

    Idini, Andrea; Dobaczewski, Jacek

    2016-01-01

    In Landau theory of Fermi liquids, the particle-hole interaction near the Fermi energy in different spin-isospin channels is probed in terms of an expansion over the Legendre polynomials. This provides a useful and efficient way to constrain properties of nuclear energy density functionals in symmetric nuclear matter and finite nuclei. In this study, we present general expressions for Landau parameters corresponding to a two-body central local regularized pseudopotential. We also show results obtained for two recently adjusted NLO and N$^2$LO parametrizations. Such pseudopotentials will be used to determine mean-field and beyond-mean-field properties of paired nuclei across the entire nuclear chart.

  5. Free-energy functional method for inverse problem of self assembly

    Science.gov (United States)

    Torikai, Masashi

    2015-04-01

    A new theoretical approach is described for the inverse self-assembly problem, i.e., the reconstruction of the interparticle interaction from a given structure. This theory is based on the variational principle for the functional that is constructed from a free energy functional in combination with Percus's approach [J. Percus, Phys. Rev. Lett. 8, 462 (1962)]. In this theory, the interparticle interaction potential for the given structure is obtained as the function that maximizes the functional. As test cases, the interparticle potentials for two-dimensional crystals, such as square, honeycomb, and kagome lattices, are predicted by this theory. The formation of each target lattice from an initial random particle configuration in Monte Carlo simulations with the predicted interparticle interaction indicates that the theory is successfully applied to the test cases.

  6. Fusion excitation function measurement for 6Li+64Ni at near-barrier energies

    Directory of Open Access Journals (Sweden)

    Shaikh Md. Moin

    2015-01-01

    Full Text Available Total fusion excitation function has been measured for the reaction of weakly bound 6Li projectile on medium mass 64Ni target at energies near the Coulomb barrier of the system. Online characteristic γ-ray detection method has been used to identify and determine the cross sections of the residues. No suppression of total fusion cross section (σTF is observed at above barrier energies. But enhancement of measured cross section with respect to the one-dimensional barrier penetration model (1-DBPM calculation is observed at below barrier energies. The enhancement can not be explained by coupled channels calculation with dominant projectile and target excitations as well as one-neutron stripping reaction.

  7. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

    CERN Document Server

    Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F

    2016-01-01

    We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.

  8. Description and evaluation of a net energy intake model as a function of dietary chewing index

    DEFF Research Database (Denmark)

    Jensen, L.M.; Markussen, B.; Nielsen, N.I.

    2016-01-01

    Previously, a linear relationship has been found between net energy intake (NEI) and dietary chewing index (CI) of the diet for different types of cattle. Therefore, we propose to generalize and calibrate this relationship into a new model for direct prediction of NEI by dairy cows from CI values...... and a was estimated to have a value of 2, implying a constant maximum daily chewing time. The intercept NEI0 in the regression of NEI on CINE may be interpreted as metabolic net energy intake capacity of the cows fed without physical constraints on intake. Based on experimental data, the maximum chewing time...... was estimated as 1/(4 × k). The NEI0 values were parameterized as a linear function of metabolic body size, energy-corrected milk yield (kg/d), days in milk, and days in milk squared. Prediction accuracy was evaluated by mean square prediction error (MSPE) and its decomposition into central tendency, regression...

  9. Description and evaluation of a net energy intake model as a function of dietary chewing index

    DEFF Research Database (Denmark)

    Jensen, Laura Mie; Markussen, Bo; Nielsen, N. I.

    2016-01-01

    Previously, a linear relationship has been found between net energy intake (NEI) and dietary chewing index (CI) of the diet for different types of cattle. Therefore, we propose to generalize and calibrate this relationship into a new model for direct prediction of NEI by dairy cows from CI values...... a value of 2, implying a constant maximum daily chewing time. The intercept NEI0 in the regression of NEI on CINE may be interpreted as metabolic net energy intake capacity of the cows fed without physical constraints on intake. Based on experimental data, the maximum chewing time was estimated as 1....../(4 × k). The NEI0 values were parameterized as a linear function of metabolic body size, energy-corrected milk yield (kg/d), days in milk, and days in milk squared. Prediction accuracy was evaluated by mean square prediction error (MSPE) and its decomposition into central tendency, regression...

  10. Neural-net based unstable machine identification using individual energy functions. [Transient disturbances in power systems

    Energy Technology Data Exchange (ETDEWEB)

    Djukanovic, M. (Institut Nikola Tesla, Belgrade (Yugoslavia)); Sobajic, D.J.; Yohhan Pao (Case Western Reserve Univ., Cleveland, OH (United States))

    1991-10-01

    The identification of the mode of instability plays an essential role in generating principal energy boundary hypersurfaces. We present a new method for unstable machine identification based on the use of supervised learning neural-net technology, and the adaptive pattern recognition concept. It is shown that using individual energy functions as pattern features, appropriately trained neural-nets can retrieve the reliable characterization of the transient process including critical clearing time parameter, mode of instability and energy margins. Generalization capabilities of the neural-net processing allow for these assessments to be made independently of load levels. The results obtained from computer simulations are presented using the New England power system, as an example. (author).

  11. GDP model for Chinese energy modeling based on empirical production function

    Institute of Scientific and Technical Information of China (English)

    HiroshiYAGITA; BaorenWEI; AtsushiINABA; MasayukiSAGISAKA; KeikoHIROTA; KiyoyukiMINATO

    2003-01-01

    In many energy models, GDP is an exogenous variable, so that variables within energy model are not able to change the value of GDP. Based on empirical production function, a GDP model has been established in this paper using capital stock, urbanization rate and population size as independent variables. It has been found that urbanization rate is a kind of integrated indicator of labor quantity and the education level of labors in China. And it also takes away the labor surplus in rural area in China. The forecasting results show that the model is robust. The results have the same tendency as the results from famous CGE model and the results from responsible Chinese authorities, and the numbers of GDP growth rates are also similar in 50 years. It has been concluded that the model is a good candidate for energy model as an endogenous vadable.

  12. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  13. Functional integration of vertical flight path and speed control using energy principles

    Science.gov (United States)

    Lambregts, A. A.

    1984-01-01

    A generalized automatic flight control system was developed which integrates all longitudinal flight path and speed control functions previously provided by a pitch autopilot and autothrottle. In this design, a net thrust command is computed based on total energy demand arising from both flight path and speed targets. The elevator command is computed based on the energy distribution error between flight path and speed. The engine control is configured to produce the commanded net thrust. The design incorporates control strategies and hierarchy to deal systematically and effectively with all aircraft operational requirements, control nonlinearities, and performance limits. Consistent decoupled maneuver control is achieved for all modes and flight conditions without outer loop gain schedules, control law submodes, or control function duplication.

  14. Configuration mixing within the energy density functional formalism: pathologies and cures

    CERN Document Server

    Lacroix, Denis; Duguet, Thomas

    2008-01-01

    Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy with the pure Hamiltonian case and the use of the generalized Wick theorem, is responsible for the recently observed divergences and steps in Multi-Reference calculations. We summarize here the minimal solution to this problem recently proposed [Lacroix et al, arXiv:0809.2041] and applied with success to particle number restoration[Bender et al, arXiv:0809.2045]. Such a regularization method provides suitable corrections of pathologies for EDF depending on integer powers of the density. The specific case of fractional powers of the density[Duguet et al, arXiv:0809.2049] is also discussed.

  15. libKEDF: An accelerated library of kinetic energy density functionals.

    Science.gov (United States)

    Dieterich, Johannes M; Witt, William C; Carter, Emily A

    2017-06-30

    Kinetic energy density functionals (KEDFs) approximate the kinetic energy of a system of electrons directly from its electron density. They are used in electronic structure methods that lack direct access to orbitals, for example, orbital-free density functional theory (OFDFT) and certain embedding schemes. In this contribution, we introduce libKEDF, an accelerated library of modern KEDF implementations that emphasizes nonlocal KEDFs. We discuss implementation details and assess the performance of the KEDF implementations for large numbers of atoms. We show that using libKEDF, a single computing node or (GPU) accelerator can provide easy computational access to mesoscale chemical and materials science phenomena using OFDFT algorithms. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. Free energy from stationary implementation of the DFT+EDMFT functional

    Science.gov (United States)

    Birol, Turan; Haule, Kristjan

    The workhorse of first principles calculations on crystalline solids is the Density Functional Theory at the level of Local Density Approximation (LDA). Despite its various successes, LDA is prone to an overbinding problem, which introduces an error in optimized lattice constants and other structural parameters. Various Generalized Gradient Approximations are introduced to correct for this problem, but they often fail to systematically correct it, in particular in correlated electron materials. We developed a stationary and functional derivable Embedded Dynamical Mean Field Theory combined with the DFT (EDMFT+DFT) to calculate the free energy and to optimize the structural parameters in correlated electron compounds. In our stationary formalism, the first order error in the density leads to a much smaller, second order error in the free energy. We consider the correlated metal SrVO3, Mott insulating FeO, elemental Ce, and iron chalcogenide FeSe as examples to show that EDMFT predicts the lattice constants with high accuracy.

  17. Identification of the objective function for optimization of a seasonal thermal energy storage system

    Directory of Open Access Journals (Sweden)

    Milewski Jarosław

    2014-12-01

    Full Text Available The article shows the proposed solution of the objective function for the seasonal thermal energy storage system. In order to develop this function the technological and economic assumptions were used. In order to select the optimal system configuration mathematical models of the main elements of the system were built. Using these models, and based on the selected design point, the simulation of the entire system for randomly generated outside temperatures was made. The proposed methodology and obtained relationships can be readily used for control purposes, constituting model predicted control (MPC.

  18. Alpha-decay energies of superheavy nuclei for the Fayans functional

    Energy Technology Data Exchange (ETDEWEB)

    Tolokonnikov, S.V. [National Research Centre ' ' Kurchatov Institute' ' , Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny (Russian Federation); Borzov, I.N. [National Research Centre ' ' Kurchatov Institute' ' , Moscow (Russian Federation); Joint Institute for Nuclear Research, Dubna (Russian Federation); Kortelainen, M. [University of Jyvaskyla, Department of Physics, P.O. Box 35 (YFL), Jyvaskyla (Finland); University of Helsinki, Helsinki Institute of Physics, P.O. Box 64, Helsinki (Finland); Lutostansky, Yu.S. [National Research Centre ' ' Kurchatov Institute' ' , Moscow (Russian Federation); Saperstein, E.E. [National Research Centre ' ' Kurchatov Institute' ' , Moscow (Russian Federation); National Research Nuclear University MEPhI, Moscow (Russian Federation)

    2017-02-15

    Alpha-decay energies for several chains of superheavy nuclei are calculated within the self-consistent mean-field approach by using the Fayans functional FaNDF{sup 0}. They are compared to the experimental data and predictions of two Skyrme functionals, SLy4 and SkM{sup *}, and of the macro-micro method as well. The corresponding lifetimes are calculated with the use of the semi-phenomenological formulas by Parkhomenko and Sobiczewski and by Royer and Zhang. (orig.)

  19. High energy factorization predictions for the charm structure function $F_{2}^{c}$ at HERA

    CERN Document Server

    Munier, S

    1998-01-01

    High energy factorization predictions for F2^c are derived using BFKL descriptions of the proton structure function F2 at HERA. The model parameters are fixed by a fit of F2 at small x. Two different approaches of the non perturbative proton input are shown to correspond to the factorization at the gluon or quark level, respectively. The predictions for F2^c are in agreement with the data within the present error bars. However, the photon wave-function formulation (factorization at quark level) predicts significantly higher F2^c than both gluon factorization and a next-leading order DGLAP model.

  20. From energy-density functionals to mean field potentials: a systematic derivation

    Energy Technology Data Exchange (ETDEWEB)

    Chomaz, Ph.; Hasnaoui, K.H.O. [GANIL, DSM-CEA/IN2P3-CNRS, B.P.5027, F-14076 Caen cedex 5 (France); Gulminelli, F. [LPC, IN2P3-CNRS/Ensicaen et Universite, F-14050 Caen cedex (France)

    2006-10-15

    The density functional theory (DFT) is one of the most powerful theories to deal with the intractable quantum many body problem for interacting systems with an arbitrary number of constituents. In this paper we present a systematic method to solve the variational problem of the derivation of a self-consistent Kohn-Sham field from an arbitrary local energy functional. We illustrate this formalism with an application in nuclear physics and give the general mean field associated to the widely used Skyrme effective interaction. (authors)

  1. A comparison of experimental and theoretical electron energy distribution functions in a multicusp ion source

    Energy Technology Data Exchange (ETDEWEB)

    Bretagne, J. (Paris-11 Univ., 91 - Orsay (France)); Graham, W.G. (Queen' s Univ., Belfast, Northern Ireland (UK). Dept. of Physics); Hopkins, M.B. (Dublin City Univ. (Ireland). Dept. of Physics)

    1991-05-14

    Experimental and theoretical electron energy distribution functions (EEDFS) measured in and calculated for the driver of a multicusp ion source operating in hydrogen are compared. The results show that atomic physics based theoretical models can accurately predict the EEDF in such discharges if some appropriate experimentally determined quantities are used as input parameters. The magnitude and shape of the EEDF is found to be particularly sensitive to the effective surface area to volume ratio for electrons. (author).

  2. Nuclear energy density functionals: what we can learn about/from their global performance?

    CERN Document Server

    Afanasjev, A V; Ray, D; Ring, P

    2015-01-01

    A short review of recent results on the global performance of covariant energy density functionals is presented. It is focused on the analysis of the accuracy of the description of physical observables of ground and excited states as well as to related theoretical uncertainties. In addition, a global analysis of pairing properties is presented and the impact of pairing on the position of two-neutron drip line is discussed.

  3. Energy levels in hydrogen plasmas and the Planck-Larkin partition function - A comment

    Science.gov (United States)

    Ebeling, W.; Kraeft, W. D.; Kremp, D.; Roepke, G.

    1985-03-01

    Attention is given to the objections raised by Rouse (1983) against the use of the Planck-Larkin partition function (PLPF) in the description of the ionization equilibrium. It is presently noted that, in an up-to-date version of the quantum statistics of Coulomb systems with bound states, the discrete energy states of the Bethe-Salpeter equation have to be introduced into the PLPF. The latter then becomes both temperature- and density-dependent.

  4. Composite Energy Storage System with Photovoltaic Power Generation and Uninterruptible Power Supply Function

    OpenAIRE

    Jung-Min Kwon

    2013-01-01

    A composite energy storage system (CESS) that includes a photovoltaic (PV) power generation and an uninterruptible power supply (UPS) function is proposed. This system has three operating modes, namely, a grid-connected inverter mode, a grid-connected rectifier mode, and an islanding mode. This system is composed of a boost converter, a three-phase inverter/rectifier, a bidirectional DC/DC converter, and thyristor switches. The boost converter extracts maximum power from the PV panels and sen...

  5. An Energy-Independent Pro-longevity Function of Triacylglycerol in Yeast

    OpenAIRE

    Witawas Handee; Xiaobo Li; Hall, Kevin W; Xiexiong Deng; Pan Li; Christoph Benning; Williams, Barry L; Min-Hao Kuo

    2016-01-01

    Author Summary Triacylglycerol (TAG) is a ubiquitous lipid species well-known for its roles in storing surplus energy, providing insulation, and maintaining cellular lipid homeostasis. Here we present evidence for a novel pro-longevity function of TAG in the budding yeast, a model organism for aging research. Yeast cells that are genetically engineered to store more TAG live significantly longer without suffering obvious growth defects, whereas those lean cells that are depleted of TAG die ea...

  6. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

    Science.gov (United States)

    Shin, Ilgyou; Carter, Emily A.

    2014-05-01

    We propose a new form of orbital-free (OF) kinetic energy density functional (KEDF) for semiconductors that is based on the Wang-Govind-Carter (WGC99) nonlocal KEDF. We enhance within the latter the semi-local von Weizsäcker KEDF term, which is exact for a single orbital. The enhancement factor we introduce is related to the extent to which the electron density is localized. The accuracy of the new KEDF is benchmarked against Kohn-Sham density functional theory (KSDFT) by comparing predicted energy differences between phases, equilibrium volumes, and bulk moduli for various semiconductors, along with metal-insulator phase transition pressures. We also compare point defect and (100) surface energies in silicon for a broad test of its applicability. This new KEDF accurately reproduces the exact non-interacting kinetic energy of KSDFT with only one additional adjustable parameter beyond the three parameters in the WGC99 KEDF; it exhibits good transferability between semiconducting to metallic silicon phases and between various III-V semiconductors without parameter adjustment. Overall, this KEDF is more accurate than previously proposed OF KEDFs (e.g., the Huang-Carter (HC) KEDF) for semiconductors, while the computational efficiency remains at the level of the WGC99 KEDF (several hundred times faster than the HC KEDF). This accurate, fast, and transferable new KEDF holds considerable promise for large-scale OFDFT simulations of metallic through semiconducting materials.

  7. Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Ilgyou [Department of Chemistry, Princeton University, Princeton, New Jersey 08544-1009 (United States); Carter, Emily A., E-mail: eac@princeton.edu [Department of Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and Andlinger Center for Energy and the Environment, Princeton University, Princeton, New Jersey 08544-5263 (United States)

    2014-05-14

    We propose a new form of orbital-free (OF) kinetic energy density functional (KEDF) for semiconductors that is based on the Wang-Govind-Carter (WGC99) nonlocal KEDF. We enhance within the latter the semi-local von Weizsäcker KEDF term, which is exact for a single orbital. The enhancement factor we introduce is related to the extent to which the electron density is localized. The accuracy of the new KEDF is benchmarked against Kohn-Sham density functional theory (KSDFT) by comparing predicted energy differences between phases, equilibrium volumes, and bulk moduli for various semiconductors, along with metal-insulator phase transition pressures. We also compare point defect and (100) surface energies in silicon for a broad test of its applicability. This new KEDF accurately reproduces the exact non-interacting kinetic energy of KSDFT with only one additional adjustable parameter beyond the three parameters in the WGC99 KEDF; it exhibits good transferability between semiconducting to metallic silicon phases and between various III-V semiconductors without parameter adjustment. Overall, this KEDF is more accurate than previously proposed OF KEDFs (e.g., the Huang-Carter (HC) KEDF) for semiconductors, while the computational efficiency remains at the level of the WGC99 KEDF (several hundred times faster than the HC KEDF). This accurate, fast, and transferable new KEDF holds considerable promise for large-scale OFDFT simulations of metallic through semiconducting materials.

  8. The molecular structure and the analytical potential energy function of S-2 and S-3

    Institute of Scientific and Technical Information of China (English)

    Liu Yu-Fang; Li Jun-Yu; Han Xiao-Qin; Sun Jin-Feng

    2007-01-01

    In this paper, the equilibrium geometry, harmonic frequency and dissociation energy of S-2 and S-3 have been calculated at QCISD/6-311++G(3d2f) and B3P86/6-311++G(3d2f) level. The S-2 ground state is of 2Ⅱg, the S-3 ground state is of 2B1 and S-3 has a bent (C2V) structure with an angle of 115.65° The results are in good agreement with these reported in other literature. For S-3 ion, the vibration frequencies and the force constants have also been calculated. Base on the general principles of microscopic reversibility, the dissociation limits has been deduced. The Murrell-Sorbie potential energy function for S-2 has been derived according to the ab initio data through the leastsquares fitting. The force constants and spectroscopic data for S-2 have been calculated, then compared with other theoretical data. The analytical potential energy function of S-3 have been obtained based on the many-body expansion theory. The structure and energy can correctly reappear on the potential surface.

  9. Cardiac Function Evaluation Analyzing Spectral Components due to the Consumption of Energy Drinks

    Directory of Open Access Journals (Sweden)

    Md. Bashir Uddin

    2014-05-01

    Full Text Available The aim of this study is to investigate the effect of energy drinks consumption on cardiac function of human being by analyzing the spectral components of pulse and ECG of several healthy people. Using pulse transducer connected with MP36 (Biopac, USA data acquisition unit, pulse recordings were performed. With electrode lead set connected to the same MP36 data acquisition unit, ECG recordings were also performed. At before and after the consumption of energy drinks available in Bangladesh, pulse and ECG recordings as well as analysis were performed with Biopac software. After having energy drinks, the spectral components such as power of spectral density and amplitude of fast Fourier transform of pulse signal decreased about 47.5 and 37%, respectively. In case of ECG signal, the spectral components such as power of spectral density and amplitude of fast Fourier transform increased about 17 and 7.5% within a short interval about 0-20 min, then effective decrements about 10 and 18.5%, respectively started for long duration. Analyzing spectral parameters, the findings highlight the adverse impacts on cardiac function which may cause cardiac abnormality as well as severe cardiac disease due to the regular consumption of energy drinks.

  10. Dietary Energy Density, Renal Function, and Progression of Chronic Kidney Disease

    Directory of Open Access Journals (Sweden)

    Mohammad Hossein Rouhani

    2016-01-01

    Full Text Available Background. There is evidence of the association between dietary energy density and chronic diseases. However, no report exists regarding the relation between DED and chronic kidney disease (CKD. Objective. To examine the association between dietary energy density (DED, renal function, and progression of chronic kidney disease (CKD. Design. Cross-sectional. Setting. Three nephrology clinics. Subjects. Two hundred twenty-one subjects with diagnosed CKD. Main Outcome Measure. Dietary intake of patients was assessed by a validated food frequency questionnaire. DED (in kcal/g was calculated with the use of energy content and weight of solid foods and energy yielding beverages. Renal function was measured by blood urea nitrogen (BUN, serum creatinine (Cr, and estimated glomerular filtration rate (eGFR. Results. Patients in the first tertile of DED consumed more amounts of carbohydrate, dietary fiber, potassium, phosphorus, zinc, magnesium, calcium, folate, vitamin C, and vitamin B2. After adjusting for confounders, we could not find any significant trend for BUN and Cr across tertiles of DED. In multivariate model, an increased risk of being in the higher stage of CKD was found among those in the last tertile of DED (OR: 3.15; 95% CI: 1.30, 7.63; P=0.01. Conclusion. We observed that lower DED was associated with better nutrient intake and lower risk of CKD progression.

  11. Dietary Energy Density, Renal Function, and Progression of Chronic Kidney Disease

    Science.gov (United States)

    Rouhani, Mohammad Hossein; Najafabadi, Mojgan Mortazavi; Esmaillzadeh, Ahmad; Feizi, Awat

    2016-01-01

    Background. There is evidence of the association between dietary energy density and chronic diseases. However, no report exists regarding the relation between DED and chronic kidney disease (CKD). Objective. To examine the association between dietary energy density (DED), renal function, and progression of chronic kidney disease (CKD). Design. Cross-sectional. Setting. Three nephrology clinics. Subjects. Two hundred twenty-one subjects with diagnosed CKD. Main Outcome Measure. Dietary intake of patients was assessed by a validated food frequency questionnaire. DED (in kcal/g) was calculated with the use of energy content and weight of solid foods and energy yielding beverages. Renal function was measured by blood urea nitrogen (BUN), serum creatinine (Cr), and estimated glomerular filtration rate (eGFR). Results. Patients in the first tertile of DED consumed more amounts of carbohydrate, dietary fiber, potassium, phosphorus, zinc, magnesium, calcium, folate, vitamin C, and vitamin B2. After adjusting for confounders, we could not find any significant trend for BUN and Cr across tertiles of DED. In multivariate model, an increased risk of being in the higher stage of CKD was found among those in the last tertile of DED (OR: 3.15; 95% CI: 1.30, 7.63; P = 0.01). Conclusion. We observed that lower DED was associated with better nutrient intake and lower risk of CKD progression. PMID:27819022

  12. Analytical potential energy function and spectroscopyparameters for B1Ⅱ state of KH

    Institute of Scientific and Technical Information of China (English)

    Jingjuan Liang; Chuanlu Yang; Lizhi Wang; Qinggang Zhang

    2011-01-01

    Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B1II state of KH molecule. To investigate the correlation effect of core-valence electrons, five schemes are employed which include the different correlated electrons and different active spaces. The PECs are fitted into analytical potential energy functions (APEFs). The spectroscopic parameters, ro-vibrational levels, and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data. The molecular properties for B1II obtained in this letter, which are better than those available in literature, can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.%Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B1Ⅱ state of KH molecule.To investigate the correlation effect of core-valence electrons,five schemes are employed which include the different correlated electrons and different active spaces.The PECs are fitted into analytical potential energy functions (APEFs).The spectroscopic parameters,ro-vibrational levels,and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data.The molecular properties for B1Ⅱ obtained in this letter,which are better than those available in literature,can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.

  13. Study of the Dielectric Function of Graphene from Spectroscopic Ellipsometry and Electron Energy Loss Spectroscopy

    Science.gov (United States)

    Nelson, Florence

    For more than 60 years, semiconductor research has been advancing up the periodic table. The first transistor was made from germanium. This later gave way to silicon-based devices due to the latter's ability to form an excellent interface with thermally-grown oxide. Now for the last ˜8 years, the focus has moved up one more row to carbon for post-CMOS devices in order to comply with the scaling limitations of Moore's law. However, for each of these, the measurements of film properties and dimensions have always been required for technological applications. These measurement methods often incorporate the use of light or electrons in order to take advantage of a wavelength that is on the order of, or smaller than, the feature sizes of interest. This thesis compares the dielectric function of graphene measured by an optical method to that obtained from an electron energy loss method in order to observe the effect of contamination and substrate on the optical properties of graphene exposed to the environment. Whether viewed in terms of how light affects a material (dielectric function) or how a material affects light (refractive index), the optical response is a quantity that may be used to obtain information about a film's thickness, energy structure, and the types of excitations that are responsible for energy loss. The three main experimental methods used in this thesis work are spectroscopic ellipsometry (SE), scanning transmission electron microscopy (STEM), and electron energy loss spectroscopy (EELS). SE is commonly used in clean-room environments for optical measurement over the energy range of ˜0-5 eV. This method is used to study graphene's dielectric function from the ultraviolet (UV) through infrared (IR) regions through use of an oscillator dispersion model. A nearly constant absorbance over the IR and into the visible region is observed due to vertical transitions between graphene's linearly dispersed pi-bands at the Dirac points. An exciton

  14. Smart Polyacrylonitrile (PAN) Nanofibers with Thermal Energy Storage and Retrieval Functionality

    Science.gov (United States)

    Cherry, De'Andre James

    Phase change materials (PCMs) are generally substances with a high heat of fusion in the process of solid to liquid phase change. The nature of PCMs make them efficient materials to store and retrieve large amounts of thermal energy. Presently, high efficiency thermal energy storage/retrieval in applications where flexibility and space saving are required, such as smart textiles, still remains as a challenge. In this study, lauric acid (LA) and myristic acid (MA) were combined to prepare a specific binary fatty acid eutectic (LA-MA) with a melting point near the operating body temperature of a human being and then encapsulated in polyacrylonitrile (PAN) nanofibers through the electrospinning technique. Functionalized PCM-enhanced PAN nanofibers containing LA-MA at 30%, 50%, 70% and 100% of the weight of the PAN were successfully synthesized. The morphological structures and thermal energy storage capacity of the PCM-enhanced PAN nanofibers were characterized by electron microscopy (EM) and differential scanning calorimetry (DSC). The novel PCM-enhanced PAN nanofibers maintained their cylindrical fiber morphology after multiple heating-cooling cycles and retained their latent heat storage functionality. Thus, it is envisioned that the prepared PCM-enhanced PAN nanofibers will find use in applications such as smart textiles where temperature regulation functionality is required.

  15. Online platform for simulations of ion energy distribution functions behind a plasma boundary sheath

    Science.gov (United States)

    Wollny, Alexander; Shihab, Mohammed; Brinkmann, Ralf Peter

    2012-10-01

    Plasma processes, particularly plasma etching and plasma deposition are crucial for a large variety of industrial manufacturing purposes. For these processes the knowledge of the ion energy distribution function plays a key role. Measurements of the ion energy and ion angular distribution functions (IEDF, IADF) are at least challenging and often impossible in industrial processes. An alternative to measurements of the IEDF are simulations. With this contribution we present a self-consistent model available online for everyone. The simulation of ion energy and ion angular distribution functions involves the well known plasma boundary sheath model by Brinkmann [1-4], which is controlled via a web interface (http://sheath.tet.rub.de). After a successful simulation run all results are evaluable within the browser and ready for download for further analysis.[4pt] [1] R.P. Brinkmann, J. Phys. D: Appl. Phys. 44, 042002 (2011)[0pt] [2] R.P. Brinkmann, J. Phys. D: Appl. Phys. 42, 194009 (2009)[0pt] [3] R.P. Brinkmann, J. App. Phys. 102, 093303 (2007)[0pt] [4] M. Kratzer et al., J. Appl. Phys. 90, 2169 (2001)

  16. Many-body Expanded Analytical Potential Energy Function for Ground State PuOH Molecule

    Institute of Scientific and Technical Information of China (English)

    LI Yue-Xun; GAO Tao; ZHU Zheng-He

    2006-01-01

    Using the density functional method B3LYP with relativistic effective core potential (RECP) for Pu atom, the low-lying excited states (4∑+, 6∑+, 8∑+) for three structures of PuOH molecule were optimized. The results show that the ground state is X6∑+of the linear Pu-O-H (C∞v), its corresponding equilibrium geometry and dissociation energy are RPu-O=0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH (Cs) and H-Pu-O (C∞v)] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.

  17. New statistical potential for quality assessment of protein models and a survey of energy functions

    Directory of Open Access Journals (Sweden)

    Rykunov Dmitry

    2010-03-01

    Full Text Available Abstract Background Scoring functions, such as molecular mechanic forcefields and statistical potentials are fundamentally important tools in protein structure modeling and quality assessment. Results The performances of a number of publicly available scoring functions are compared with a statistical rigor, with an emphasis on knowledge-based potentials. We explored the effect on accuracy of alternative choices for representing interaction center types and other features of scoring functions, such as using information on solvent accessibility, on torsion angles, accounting for secondary structure preferences and side chain orientation. Partially based on the observations made, we present a novel residue based statistical potential, which employs a shuffled reference state definition and takes into account the mutual orientation of residue side chains. Atom- and residue-level statistical potentials and Linux executables to calculate the energy of a given protein proposed in this work can be downloaded from http://www.fiserlab.org/potentials. Conclusions Among the most influential terms we observed a critical role of a proper reference state definition and the benefits of including information about the microenvironment of interaction centers. Molecular mechanical potentials were also tested and found to be over-sensitive to small local imperfections in a structure, requiring unfeasible long energy relaxation before energy scores started to correlate with model quality.

  18. Analytic model of energy-absorption response functions in compound X-ray detector materials.

    Science.gov (United States)

    Yun, Seungman; Kim, Ho Kyung; Youn, Hanbean; Tanguay, Jesse; Cunningham, Ian A

    2013-10-01

    The absorbed energy distribution (AED) in X-ray imaging detectors is an important factor that affects both energy resolution and image quality through the Swank factor and detective quantum efficiency. In the diagnostic energy range (20-140 keV), escape of characteristic photons following photoelectric absorption and Compton scatter photons are primary sources of absorbed-energy dispersion in X-ray detectors. In this paper, we describe the development of an analytic model of the AED in compound X-ray detector materials, based on the cascaded-systems approach, that includes the effects of escape and reabsorption of characteristic and Compton-scatter photons. We derive analytic expressions for both semi-infinite slab and pixel geometries and validate our approach by Monte Carlo simulations. The analytic model provides the energy-dependent X-ray response function of arbitrary compound materials without time-consuming Monte Carlo simulations. We believe this model will be useful for correcting spectral distortion artifacts commonly observed in photon-counting applications and optimal design and development of novel X-ray detectors.

  19. Excitation energies from range-separated time-dependent density and density matrix functional theory.

    Science.gov (United States)

    Pernal, Katarzyna

    2012-05-14

    Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other

  20. Energy

    CERN Document Server

    Foland, Andrew Dean

    2007-01-01

    Energy is the central concept of physics. Unable to be created or destroyed but transformable from one form to another, energy ultimately determines what is and isn''t possible in our universe. This book gives readers an appreciation for the limits of energy and the quantities of energy in the world around them. This fascinating book explores the major forms of energy: kinetic, potential, electrical, chemical, thermal, and nuclear.

  1. Relative importance of energy dependent diffuseness parameter and barrier position in the analysis of fusion excitation function data

    Directory of Open Access Journals (Sweden)

    Kharab Rajesh

    2014-03-01

    Full Text Available We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position.

  2. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems.

    Science.gov (United States)

    Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J

    2009-03-21

    Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.

  3. Fisher matrix forecast on cosmological parameters from the dark energy survey 2-point angular correlation function

    Energy Technology Data Exchange (ETDEWEB)

    Sobreira, F.; Rosenfeld, R. [Universidade Estadual Paulista Julio de Mesquita Filho (IFT/UNESP), Sao Paulo, SP (Brazil). Inst. Fisica Teorica; Simoni, F. de; Costa, L.A.N. da; Gaia, M.A.G.; Ramos, B.; Ogando, R.; Makler, M. [Laboratorio Interinstitucional de e-Astronomia (LIneA), Rio de Janeiro, RJ (Brazil)

    2011-07-01

    Full text: We study the cosmological constraints expected for the upcoming project Dark Energy Survey (DES) with the full functional form of the 2-point angular correlation function. The angular correlation function model applied in this work includes the effects of linear redshift-space distortion, photometric redshift errors (assumed to be Gaussian) and non-linearities prevenient from gravitational infall. The Fisher information matrix is constructed with the full covariance matrix, which takes the correlation between nearby redshift shells in a proper manner. The survey was sliced into 20 redshift shells in the range 0:4 {<=} z {<=} 1:40 with a variable angular scale in order to search only the scale around the signal from the baryon acoustic oscillation, therefore well within the validity of the non-linear model employed. We found that under those assumptions and with a flat {Lambda}CDM WMAP7 fiducial model, the DES will be able to constrain the dark energy equation of state parameter w with a precision of {approx} 20% and the cold dark matter with {approx} 11% when marginalizing over the other 25 parameters (bias is treated as a free parameter for each shell). When applying WMAP7 priors on {Omega}{sub baryon}, {Omega} c{sub dm}, n{sub s}, and HST priors on the Hubble parameter, w is constrained with {approx} 9% precision. This shows that the full shape of the angular correlation function with DES data will be a powerful probe to constrain cosmological parameters. (author)

  4. Neudesin as a unique secreted protein with multi-functional roles in neural functions, energy metabolism, and tumorigenesis

    Directory of Open Access Journals (Sweden)

    Hiroya eOhta

    2015-05-01

    Full Text Available Neudesin was originally identified as a secreted protein with neurotrophic activity, and, thereafter, was also termed neuron-derived neurotrophic factor (NENF or the candidate oncogene GIG47. Neudesin with a conserved cytochrome 5-like heme/steroid-binding domain activates intracellular signaling pathways possibly through the activation of G protein-coupled receptors. In the brain, hypothalamic Neudesin decreases food intake. Neudesin knockout mice also exhibit anxiety-like behavior, indicating its roles in the hippocampal anxiety circuitry. Neudesin is also expressed in various peripheral tissues. Neudesin knockout mice are strongly resistant to high-fat diet-induced obesity due to elevated systemic sympathetic activity, heat production, and adipocytic lipolysis. Neudesin, which is over-expressed or induced by DNA hypomethylation in multiple human cancers, also stimulates tumorigenesis. These findings indicate that Neudesin plays roles in neural functions, energy metabolism, and tumorigenesis and is expected to be a novel target for obesity and anti-cancer treatments.

  5. Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues

    Science.gov (United States)

    Cerezo, J.; Bastida, A.; Requena, A.; Zúñiga, J.

    2014-11-01

    Rovibrational energy levels, partition functions and relative abundances of the stable isotopologues of CO2 in gas phase at equilibrium are calculated using an empirical Morse-cosine potential energy surface (PES) refined by fitting to the updated pure (l2 = 0) vibrational frequencies observed for the main 12C16O2 isotopologue. The rovibrational energy levels are calculated variationally using a system of optimized hyperspherical normal coordinates, and from these the vibrational terms Gv and rotational constants Bv of the isotopologues are determined. The refined potential surface is shown to be clearly superior to the original potential surface, with the former reproducing the observed values of the spectroscopic constants Gv and Bv with accuracies of about 0.1 cm-1 and 0.00020 cm-1, respectively, for levels with l2 ≥ 0 up to 10,000 cm-1 above the ground state. The internal partition functions of the isotopologues are calculated by approximated direct summation over the rovibrational energies and compared with both previous partition sums and values obtained from analytical expressions based on the harmonic oscillator and rigid rotor models. The partition functions calculated by approximated direct summation are then used to determine the abundances of the CO2 isotopologues at thermodynamic equilibrium using the method developed by Wang et al. [74]. Significant variations in the relative abundances of some of the CO2 multiple substituted isotopologues at terrestrial temperatures with respect to those provided by the classical harmonic-based Urey theory are found, which may be of relevance in geochemical processes.

  6. Aromatic Lateral Substituents Influence the Excitation Energies of Hexaaza Lanthanide Macrocyclic Complexes: A Wave Function Theory and Density Functional Study.

    Science.gov (United States)

    Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

    2015-09-24

    The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region.

  7. Beyond the local density approximation : improving density functional theory for high energy density physics applications.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Ann Elisabet; Modine, Normand Arthur; Desjarlais, Michael Paul; Muller, Richard Partain; Sears, Mark P.; Wright, Alan Francis

    2006-11-01

    A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

  8. Optical function spectra and bandgap energy of Cu{sub 2}SnSe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Choi, S. G., E-mail: sukgeun.choi@nrel.gov; Kang, J.; Beall, C.; Wei, S.-H.; Christensen, S. T.; Repins, I. L. [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Li, J.; Haneef, H.; Podraza, N. J. [Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, University of Toledo, Toledo, Ohio 43606 (United States)

    2015-01-26

    We present the optical function spectra of Cu{sub 2}SnSe{sub 3} determined from 0.30 to 6.45 eV by spectroscopic ellipsometry (SE) at room temperature. We analyze the SE data using the Tauc-Lorentz model and obtain the direct-bandgap energy of 0.49 ± 0.02 eV, which is much smaller than the previously known value of 0.84 eV for the monoclinic-phase Cu{sub 2}SnSe{sub 3}. We also perform density-functional theory calculations to obtain the complex dielectric function data, and the results show good agreement with the experimental spectrum. Finally, we discuss the electronic origin of the main optical structures.

  9. Level density of $^{56}$Fe and low-energy enhancement of $\\gamma$-strength function

    CERN Document Server

    Voinov, A V; Agvaanluvsan, U; Algin, E; Belgya, T; Brune, C R; Guttormsen, M; Hornish, M J; Massey, T; Mitchell, G E; Rekstad, J; Schiller, A; Siem, S

    2006-01-01

    The $^{55}$Mn$(d,n)^{56}$Fe differential cross section is measured at $E_d=7$ MeV\\@. The $^{56}$Fe level density obtained from neutron evaporation spectra is compared to the level density extracted from the $^{57}$Fe$(^3$He,$\\alpha\\gamma)^{56}$Fe reaction by the Oslo-type technique. Good agreement is found between the level densities determined by the two methods. With the level density function obtained from the neutron evaporation spectra, the $^{56}$Fe $\\gamma$-strength function is also determined from the first-generation $\\gamma$ matrix of the Oslo experiment. The good agreement between the past and present results for the $\\gamma$-strength function supports the validity of both methods and is consistent with the low-energy enhancement of the $\\gamma$ strength below $\\sim 4$ MeV first discovered by the Oslo method in iron and molybdenum isotopes.

  10. Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

    Science.gov (United States)

    Tran, Fabien; Blaha, Peter

    2017-05-04

    Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

  11. Potential energy function from differential cross-section data: An inverse quantum scattering theory approach

    Science.gov (United States)

    Lemes, N. H. T.; Borges, E.; Sousa, R. V.; Braga, J. P.

    Important physical and chemical information can be extracted from scattering experiments data. This kind of problem is usually ill-posed in the sense that one of the three conditions, existence, uniqueness, and continuity, is not satisfied. For example, the inversion of intermolecular potential functions from scattering data, such as experimental cross section, is an ill-posed problem which can be modeled as a Fredholm integral equation. In this work, an inversion method based on recursive neural networks is proposed to solve this inverse quantum scattering problem within the Born approximation. As physical example, the repulsive component of the potential function for the interaction Ar-Ar is obtained from differential cross-section data. The sensitivity of the potential energy function to be inverted, in relation to the differential cross-section data, is also analyzed. The present approach is simple, general, and numerically stable.

  12. Unified Green's function retrieval by cross-correlation; connection with energy principles.

    Science.gov (United States)

    Snieder, Roel; Wapenaar, Kees; Wegler, Ulrich

    2007-03-01

    It has been shown theoretically and observationally that the Green's function for acoustic and elastic waves can be retrieved by cross-correlating fluctuations recorded at two locations. We extend the concept of the extraction of the Green's function to a wide class of scalar linear systems. For systems that are not invariant under time reversal, the fluctuations must be excited by volume sources in order to satisfy the energy balance (equipartitioning) that is needed to extract the Green's function. The general theory for retrieving the Green's function is illustrated with examples that include the diffusion equation, Schrödinger's equation, a vibrating string, the acoustic wave equation, a vibrating beam, and the advection equation. Examples are also shown of situations where the Green's function cannot be extracted from ambient fluctuations. The general theory opens up new applications for the extraction of the Green's function from field correlations that include flow in porous media, quantum mechanics, and the extraction of the response of mechanical structures such as bridges.

  13. Tensor polarization dependent fragmentation functions and e+e-→V π X at high energies

    Science.gov (United States)

    Chen, Kai-bao; Yang, Wei-hua; Wei, Shu-yi; Liang, Zuo-tang

    2016-08-01

    We present the systematic results for three-dimensional fragmentation functions of spin-1 hadrons defined via the quark-quark correlator. There are totally 72 such fragmentation functions, among them 18 are twist-2, 36 are twist-3 and 18 are twist-4. We also present the relationships between the twist-3 parts and those defined via the quark-gluon-quark correlator obtained from the QCD equation of motion. We show that the two particle semi-inclusive hadron production process e+e-→V π X at high energies is one of the best places to study the three-dimensional tensor polarization dependent fragmentation functions. We present the general kinematic analysis of this process and show that the cross section should be expressed in terms of 81 independent structure functions. After that we present parton model results for the hadronic tensor, the structure functions, and the azimuthal and spin asymmetries in terms of these gauge invariant fragmentation functions at the leading order perturbative quantum chromodynamics up to twist-3.

  14. Tensor polarization dependent fragmentation functions and e+e-\\to V \\pi X at high energies

    CERN Document Server

    Chen, Kai-bao; Wei, Shu-yi; Liang, Zuo-tang

    2016-01-01

    We present the systematic results for three dimensional fragmentation functions of spin one hadrons defined via quark-quark correlator. There are totally 72 such fragmentation functions, among them 18 are twist-2, 36 are twist-3 and 18 are twist-4. We also present the relationships between the twist-3 parts and those defined via quark-gluon-quark correlator obtained from the QCD equation of motion. We show that two particle semi-inclusive hadron production process $e^+e^-\\to V\\pi X$ at high energies is one of the best places to study the three-dimensional tensor polarization dependent fragmentation functions. We present the general kinematic analysis of this process and show that the cross section should be expressed in terms of 81 independent structure functions. After that we present parton model results for the hadronic tensor, the structure functions, the azimuthal and spin asymmetries in terms of these gauge invariant fragmentation functions at the leading order pQCD up to twist-3.

  15. Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy

    Science.gov (United States)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2015-12-01

    We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.

  16. Modern money theory and ecological tax reform: A functional finance approach to energy conservation

    Science.gov (United States)

    McConnell, Scott L. B.

    This dissertation contributes to heterodox economics by developing a theoretical and policy-relevant link that will promote the conservation of energy while driving the value of the domestic currency. The analysis relies upon the theoretical foundation of modern money theory and functional finance, which states that "taxes-drive-money" where the value of a sovereign nation's currency is imputed through the acceptance by the sovereign nation of the currency in payment of taxation. This theoretical perspective lends itself to various public policy prescriptions, such as government employment policies or the employer of last resort (ELR), which has been discussed at length elsewhere (Wray 1998; Tcherneva 2007, Forstater 2003). This research contributes to this overall program by arguing that the basis for taxation under modern money theory allows public policy makers various alternatives regarding the make-up of the tax system in place. In particular, following functional finance, taxes do not have the sole purpose of paying for government spending, but rather drive the value of the currency and may be designed to perform other functions as well, such as penalizing socially undesirable behavior. The focus in this dissertation is on the amelioration of pollution and increasing energy conservation. The research question for this dissertation is this: what federally implemented tax would best serve the multiple criteria of 1) driving the value of the currency, 2) promoting energy conservation and 3) ameliorating income and wealth disparities inherent in a monetary production economy? This dissertation provides a suggestion for such a tax that would be part of a much larger overall policy program based upon the tenets of modern money theory and functional finance. Additionally, this research seeks to provide an important theoretical contribution to the emerging Post Keynesian and ecological economics dialog.

  17. Potential energy curves for P2 and P2+ constructed from a strictly N-representable natural orbital functional

    CERN Document Server

    Piris, Mario

    2016-01-01

    The potential energy curves of P2 and P2+ have been calculated using an approximate, albeit strictly N-representable, energy functional of the one-particle reduced density matrix: PNOF5. Quite satisfactory accord is found for the equilibrium bond lengths and dissociation energies for both species. The predicted vertical ionization energy for P2 by means of the extended Koopmans' theorem is 10.57 eV in good agreement with the experimental data. Comparison of the vibrational energies and anharmonicities with their corresponding experimental values supports the quality of the resultant potential energy curves.

  18. Microscopic description of fission in neutron-rich Radium isotopes with the Gogny energy density functional

    CERN Document Server

    Rodriguez-Guzman, R R

    2015-01-01

    Mean field calculations, based on the D1S, D1N and D1M parametrizations of the Gogny energy density functional, have been carried out to obtain the potential energy surfaces relevant to fission in several Ra isotopes with the neutron number 144 $\\le$ N $\\le$ 176. Inner and outer barrier heights as well as first and second isomer excitation energies are given. The existence of a well developed third minimum along the fission paths of Ra nuclei, is analyzed in terms of the energetics of the "fragments" defining such elongated configuration. The masses and charges of the fission fragments are studied as functions of the neutron number in the parent Ra isotope. The comparison between fission and $\\alpha$-decay half-lives, reveals that the former becomes faster for increasing neutron numbers. Though there exists a strong variance of the results with respect to the parameters used in the computation of the spontaneous fission rate, a change in tendency is observed at N=164 with a steady increase that makes heavier ...

  19. Structure of krypton isotopes within the interacting boson model derived from the Gogny energy density functional

    Science.gov (United States)

    Nomura, K.; Rodríguez-Guzmán, R.; Humadi, Y. M.; Robledo, L. M.; Abusara, H.

    2017-09-01

    The evolution and coexistence of the nuclear shapes as well as the corresponding low-lying collective states and electromagnetic transition rates are investigated along the krypton isotopic chain within the framework of the interacting boson model (IBM). The IBM Hamiltonian is determined through mean-field calculations based on the several parametrizations of the Gogny energy density functional and the relativistic mean-field Lagrangian. The mean-field energy surfaces, as functions of the axial β and triaxial γ quadrupole deformations, are mapped onto the expectation value of the interacting-boson Hamiltonian that explicitly includes the particle-hole excitations. The resulting boson Hamiltonian is then used to compute low-energy excitation spectra as well as E 2 and E 0 transition probabilities for Kr-10070. Our results point to a number of examples of prolate-oblate shape transitions and coexistence both on the neutron-deficient and neutron-rich sides. A reasonable agreement with the available experimental data is obtained for the considered nuclear properties.

  20. Microscopic description of fission in neutron-rich radium isotopes with the Gogny energy density functional

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Guzman, R. [Kuwait University, Physics Department, Kuwait (Kuwait); Robledo, L.M. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)

    2016-01-15

    Mean-field calculations, based on the D1S, D1N and D1M parametrizations of the Gogny energy density functional, have been carried out to obtain the potential energy surfaces relevant to fission in several Ra isotopes with the neutron number 144 ≤ N ≤ 176. Inner and outer barrier heights as well as first and second isomer excitation energies are given. The existence of a well-developed third minimum along the fission paths of Ra nuclei is analyzed in terms of the energetics of the ''fragments'' defining such elongated configuration. The masses and charges of the fission fragments are studied as functions of the neutron number in the parent Ra isotope. The comparison between fission and α-decay half-lives, reveals that the former becomes faster for increasing neutron numbers. Though there exists a strong variance of the results with respect to the parameters used in the computation of the spontaneous fission rate, a change in tendency is observed at N = 164 with a steady increase that makes heavier neutron-rich Ra isotopes stable against fission, diminishing the importance of fission recycling in the r-process. (orig.)

  1. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    Science.gov (United States)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  2. On the energy response function of a CdTe Medipix2 Hexa detector

    Energy Technology Data Exchange (ETDEWEB)

    Koenig, Thomas, E-mail: t.koenig@dkfz.de [German Cancer Research Center (DKFZ), Im Neuenheimer Feld 280, 69120 Heidelberg (Germany); Zwerger, Andreas [Freiburg Materials Research Center (FMF), Stefan-Meier-Strasse 21, 79104 Freiburg (Germany); Zuber, Marcus; Schuenke, Patrick; Nill, Simeon [German Cancer Research Center (DKFZ), Im Neuenheimer Feld 280, 69120 Heidelberg (Germany); Guni, Ewald [Erlangen Centre for Astroparticle Physics (ECAP), Erwin-Rommel-Strasse 1, 91058 Erlangen (Germany); Fauler, Alex; Fiederle, Michael [Freiburg Materials Research Center (FMF), Stefan-Meier-Strasse 21, 79104 Freiburg (Germany); Oelfke, Uwe [German Cancer Research Center (DKFZ), Im Neuenheimer Feld 280, 69120 Heidelberg (Germany)

    2011-08-21

    X-ray imaging based on photon counting pixel detectors has received increased interest during the past years. Attached to a semiconductor of choice, some of these devices enable to resolve the spectral components of an image. This work presents the results from measuring the energy response function of a Medipix2 MXR Hexa detector, where six individual Medipix detectors were bump bonded to a 1 mm thick cadmium telluride sensor in order to form a 3x2 array of 4.2x2.8 cm{sup 2} size. The average FWHM of the photo peak of an {sup 241}Am source was found to be 2.2 and 2.1 keV for single pixels and bias voltages of 200 and 350 V, respectively, across the whole Hexa detector. This corresponds to a relative energy resolution of less than 4%. Adding up all pixel spectra of individual chips lead to an only small deterioration of energy resolution, with line widths of 2.7 and 2.5 keV. In general, a lower detection efficiency was observed for the lower voltage setting, along with a shift of the peak position towards lower energies.

  3. The effects of energy drinks alone and with alcohol on neuropsychological functioning.

    Science.gov (United States)

    Curry, Kim; Stasio, Michael J

    2009-08-01

    Caffeinated energy drinks-alone or with alcohol-are heavily marketed to young adults, many of whom believe that caffeine counteracts some negative effects of alcohol intoxication. While the effects of caffeine and alcohol have been widely investigated, few studies have examined neuropsychological performance after consumption of a beverage containing both ingredients. In a double-blind, placebo-controlled design, 27 non-caffeine-deprived female participants were randomly assigned to consume a caffeinated energy drink alone, one containing alcohol, or a non-alcoholic, non-caffeinated control beverage. Pre- and post-test assessments were conducted using alternate forms of the Repeatable Battery for the Assessment of Neuropsychological Status (RBANS). Participants who consumed the energy drink plus alcohol evidenced significantly lower post-test performance on a global score of neuropsychological status. Specifically, deficits were found in both visuospatial/constructional and language performance scores. While participants who consumed the caffeinated beverage alone trended toward improved attention scores, neuropsychological status did not show meaningful changes from the pre- to post-test. Consumption of an energy drink containing 6% alcohol by volume negatively influenced performance on a global measure of cognitive functioning. 2009 John Wiley & Sons, Ltd.

  4. DART: A Functional-Level Reconfigurable Architecture for High Energy Efficiency

    Directory of Open Access Journals (Sweden)

    Sébastien Pillement

    2007-12-01

    Full Text Available Flexibility becomes a major concern for the development of multimedia and mobile communication systems, as well as classical high-performance and low-energy consumption constraints. The use of general-purpose processors solves flexibility problems but fails to cope with the increasing demand for energy efficiency. This paper presents the DART architecture based on the functional-level reconfiguration paradigm which allows a significant improvement in energy efficiency. DART is built around a hierarchical interconnection network allowing high flexibility while keeping the power overhead low. To enable specific optimizations, DART supports two modes of reconfiguration. The compilation framework is built using compilation and high-level synthesis techniques. A 3G mobile communication application has been implemented as a proof of concept. The energy distribution within the architecture and the physical implementation are also discussed. Finally, the VLSI design of a 0.13 μm CMOS SoC implementing a specialized DART cluster is presented.

  5. The origin of neutron biological effectiveness as a function of energy

    Science.gov (United States)

    Baiocco, G.; Barbieri, S.; Babini, G.; Morini, J.; Alloni, D.; Friedland, W.; Kundrát, P.; Schmitt, E.; Puchalska, M.; Sihver, L.; Ottolenghi, A.

    2016-01-01

    The understanding of the impact of radiation quality in early and late responses of biological targets to ionizing radiation exposure necessarily grounds on the results of mechanistic studies starting from physical interactions. This is particularly true when, already at the physical stage, the radiation field is mixed, as it is the case for neutron exposure. Neutron Relative Biological Effectiveness (RBE) is energy dependent, maximal for energies ~1 MeV, varying significantly among different experiments. The aim of this work is to shed light on neutron biological effectiveness as a function of field characteristics, with a comprehensive modeling approach: this brings together transport calculations of neutrons through matter (with the code PHITS) and the predictive power of the biophysical track structure code PARTRAC in terms of DNA damage evaluation. Two different energy dependent neutron RBE models are proposed: the first is phenomenological and based only on the characterization of linear energy transfer on a microscopic scale; the second is purely ab-initio and based on the induction of complex DNA damage. Results for the two models are compared and found in good qualitative agreement with current standards for radiation protection factors, which are agreed upon on the basis of RBE data. PMID:27654349

  6. DOE Energy Frontiers Research Center for Heterogeneous Functional Materials; the “HeteroFoaM Center”

    Energy Technology Data Exchange (ETDEWEB)

    Reifsnider, Kenneth Leonard [Univ. of South Carolina, Columbia, SC (United States)

    2016-11-03

    Synopsis of five year accomplishments: Devices that convert and store energy are generally made from heterogeneous constituent materials that act and interact to selectively conduct, transport, and separate mass, heat, and charge. Controlling these actions and interactions enables the technical breakthroughs that have made fuel cells, batteries, and solid state membranes, for example, essential parts of our society. In the biological sense, these materials are ‘vascular’ rather than primitive ‘cellular’ materials, in which the arrangements and configurations of the constituents (including their void phases) play essential and definitive roles in their functional capabilities. In 2009 a group of investigators, with lifetime investments of effort in the understanding of heterogeneous materials, recognized that the design of such material systems is not an optimization problem as such. Local interactions of the constituents create “emergent” properties and responses that are not part of the formal set of constituent characteristics, in much the same sense that society and culture is created by the group interactions of the people involved. The design of emergent properties is an open question in all formal science, but for energy materials the lack of this foundation science relegates development tasks to Edisonian trial and error, with anecdotal success and frequent costly failures. That group defined, for the first time, multi-scale heterogeneous functional materials with functional disordered and void phase regions as “HeteroFoaM,” and formed the first multidisciplinary research team to define and codify the foundation science of that material class. The primary goal of the HeteroFoaM Center was, and is, to create and establish the multi-scale fundamental knowledge and related methodology required for the rational and systematic multiphysics design of heterogeneous functional materials and their interfaces and surfaces for applications in energy

  7. Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.

    Science.gov (United States)

    Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J

    2007-07-14

    Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).

  8. Formation of Triboelectric Series via Atomic-Level Surface Functionalization for Triboelectric Energy Harvesting.

    Science.gov (United States)

    Shin, Sung-Ho; Bae, Young Eun; Moon, Hyun Kyung; Kim, Jungkil; Choi, Suk-Ho; Kim, Yongho; Yoon, Hyo Jae; Lee, Min Hyung; Nah, Junghyo

    2017-06-27

    Triboelectric charging involves frictional contact of two different materials, and their contact electrification usually relies on polarity difference in the triboelectric series. This limits the choices of materials for triboelectric contact pairs, hindering research and development of energy harvest devices utilizing triboelectric effect. A progressive approach to resolve this issue involves modification of chemical structures of materials for effectively engineering their triboelectric properties. Here, we describe a facile method to change triboelectric property of a polymeric surface via atomic-level chemical functionalizations using a series of halogens and amines, which allows a wide spectrum of triboelectric series over single material. Using this method, tunable triboelectric output power density is demonstrated in triboelectric generators. Furthermore, molecular-scale calculation using density functional theory unveils that electrons transferred through electrification are occupying the PET group rather than the surface functional group. The work introduced here would open the ability to tune triboelectric property of materials by chemical modification of surface and facilitate the development of energy harvesting devices and sensors exploiting triboelectric effect.

  9. Functional changes of the coronary microvasculature with aging regarding glucose tolerance, energy metabolism, and oxidative stress.

    Science.gov (United States)

    Mourmoura, Evangelia; Couturier, Karine; Hininger-Favier, Isabelle; Malpuech-Brugère, Corinne; Azarnoush, Kasra; Richardson, Melanie; Demaison, Luc

    2014-01-01

    This study was aimed at characterizing the functional progression of the endothelial (ECs) and smooth muscle cells (SMCs) of the coronary microvasculature between youth and old age, as well as at determining the mechanisms of the observed changes on the basis of the glucose tolerance, mitochondrial energy metabolism, and oxidative stress. Male rats were divided into four age groups (3, 6, 11, and 17 months for the young (Y), young adult (YA), middle-aged (MA), and old (O) animals). The cardiac mechanical function, endothelial-dependent dilatation (EDD) and endothelial-independent dilatation (EID) of the coronary microvasculature were determined in a Langendorff preparation. The mitochondrial respiration and H2O2 production were evaluated and completed by ex vivo measurements of oxidative stress. EDD progressively decreased from youth to old age. The relaxation properties of the SMCs, although high in the Y rats, decreased drastically between youth and young adulthood and stabilized thereafter, paralleling the reduction of mitochondrial oxidative phosphorylation. The ECs dilatation activity, low at youth, was stimulated in YA animals and returned to their initial level at middle age. That parameter followed faithfully the progression of the amount of active cardiac endothelial nitric oxide synthase and whole body glucose intolerance. In conclusion, the progressive decrease in EDD occurring with aging is due to different functional behaviors of the ECs and SMCs, which appear to be associated with the systemic glucose intolerance and cardiac energy metabolism.

  10. Carbon Nanofibers Functionalized with Active Screen Plasma-Deposited Metal Nanoparticles for Electrical Energy Storage Devices.

    Science.gov (United States)

    Corujeira Gallo, Santiago; Li, Xiaoying; Fütterer, Klaus; Charitidis, Constantinos A; Dong, Hanshan

    2017-07-12

    Supercapacitors are energy storage devices with higher energy densities than conventional capacitors but lower than batteries or fuel cells. There is a strong interest in increasing the volumetric and gravimetric capacitance of these devices to meet the growing demands of the electrical and electronic sectors. The capacitance depends largely on the electrode material, and carbon nanofibers (CNFs) have attracted much attention because of their relatively low cost, large surface area, and good electrical conductivity as well as chemical and thermal stability. The deposition of metal nanoparticles on CNFs is a promising way to increase their surface properties and, ultimately, the capacitance of the devices. In this study, nickel and silver nanoparticles were deposited on CNFs using the active screen plasma technology. The CNFs were characterized, and their electrochemical performance was assessed in a three-electrode cell. The results show significant improvements over the untreated CNFs, particularly after functionalization with silver nanoparticles.

  11. Photoemission and density functional theory study of Ir(111); energy band gap mapping.

    Science.gov (United States)

    Pletikosić, I; Kralj, M; Sokčević, D; Brako, R; Lazić, P; Pervan, P

    2010-04-07

    We have performed combined angle-resolved photoemission spectroscopy (ARPES) experiments and density functional theory (DFT) calculations of the electronic structure of the Ir(111) surface, with the focus on the existence of energy band gaps. The investigation was motivated by the experimental results suggesting Ir(111) as an ideal support for the growth of weakly bonded graphene. Therefore, our prime interest was electronic structure around the [Formula: see text] symmetry point. In accordance with DFT calculations, ARPES has shown a wide energy band gap with the shape of a parallelogram centred around the [Formula: see text] point. Within the gap three surface states were identified; one just below the Fermi level and two spin-orbit split surface states at the bottom of the gap.

  12. Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach

    Science.gov (United States)

    Gil, G.; Corni, S.; Delgado, A.; Bertoni, A.; Goldoni, G.

    2016-02-01

    We develop a novel approach to treat excitation energy transfer in hybrid nanosystems composed by an organic molecule attached to a semiconductor nanoparticle. Our approach extends the customary Förster theory by considering interaction between transition multipole moments of the nanoparticle at all orders and a point-like transition dipole moment representing the molecule. Optical excitations of the nanoparticle are described through an envelope-function configuration interaction method for a single electron-hole pair. We applied the method to the prototypical case of a core/shell CdSe/ZnS semiconductor quantum dot which shows a complete suppression of the energy transfer for specific transitions which could not be captured by Förster theory.

  13. Dual-energy lung perfusion computed tomography: a novel pulmonary functional imaging method.

    Science.gov (United States)

    Thieme, Sven F; Johnson, Thorsten R C; Reiser, Maximilian F; Nikolaou, Konstantin

    2010-08-01

    Dual-energy computed tomography (DECT) can be used for visualization of pulmonary microvascular contrast material distribution, representing regional perfusion. It is performed as DECT angiography and allows for the reconstruction of morphologic images as well as of "perfusion maps." The authors of previous studies have shown its potential to reliably depict perfusion defects, mainly in the context of pulmonary embolism. Also in the diagnostic work-up of other pulmonary diseases, there might be additional functional information provided by dual-energy acquisition techniques. This review focuses on the physical and technical background and the potential clinical value of pulmonary DECT. Technical improvements of a second-generation dual-source CT system are elucidated.

  14. Hydrogen atom wave function and eigen energy in the Rindler space

    CERN Document Server

    Dai, De-Chang

    2016-01-01

    We study the hydrogen atom eigenstate energy and wave function in the Rindler space. The probability distribution is tilted because the electric field of the nucleus is no longer spherically symmetric. The hydrogen atom therefore cannot be treated exactly in the same way as what it is in an inertial frame. We also find that if the external force accelerates only the nucleus and then the nucleus accelerates its surrounding electrons through electromagnetic force, the electrons can tunnel through the local energy gap and split the hydrogen atom into an ion. This is similar to what one expects from the Stark effect. However, the critical acceleration is about $3\\times 10^{22} m/s^2$. It is well beyond the gravitational acceleration on a regular star surface.

  15. Modification Of The Electron Energy Distribution Function During Lithium Experiments On The National Spherical Torus Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Jaworski, M A; Gray, T K; Kaita, R; Kallman, J; Kugel, H; LeBlanc, B; McLean, A; Sabbagh, S A; Soukanovskii, V; Stotler, D P

    2011-06-03

    The National Spherical Torus Experiment (NSTX) has recently studied the use of a liquid lithium divertor (LLD). Divertor Langmuir probes have also been installed for making measurements of the local plasma conditions. A non-local probe interpretation method is used to supplement the classical probe interpretation and obtain measurements of the electron energy distribution function (EEDF) which show the occurrence of a hot-electron component. Analysis is made of two discharges within a sequence that exhibited changes in plasma fueling efficiency. It is found that the local electron temperature increases and that this increase is most strongly correlated with the energy contained within the hot-electron population. Preliminary interpretative modeling indicates that kinetic effects are likely in the NSTX.

  16. Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, DaDi [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zheng, Xiao, E-mail: xz58@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Li, Chen [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China)

    2015-04-21

    We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scaling correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.

  17. Determination of the electron energy distribution function of a low temperature plasma from optical emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dodt, Dirk Hilar

    2009-01-05

    The experimental determination of the electron energy distribution of a low pressure glow discharge in neon from emission spectroscopic data has been demonstrated. The spectral data were obtained with a simple overview spectrometer and analyzed using a strict probabilistic, Bayesian data analysis. It is this Integrated Data Analysis (IDA) approach, which allows the significant extraction of non-thermal properties of the electron energy distribution function (EEDF). The results bear potential as a non-invasive alternative to probe measurements. This allows the investigation of spatially inhomogeneous plasmas (gradient length smaller than typical probe sheath dimensions) and plasmas with reactive constituents. The diagnostic of reactive plasmas is an important practical application, needed e.g. for the monitoring and control of process plasmas. Moreover, the experimental validation of probe theories for magnetized plasmas as a long-standing topic in plasma diagnostics could be addressed by the spectroscopic method. (orig.)

  18. Hydrogen atom wave function and eigen energy in the Rindler space

    Science.gov (United States)

    Dai, De-Chang

    2016-10-01

    We study the hydrogen atom eigenstate energy and wave function in the Rindler space. The probability distribution is tilted because the electric field of the nucleus is no longer spherically symmetric. The hydrogen atom therefore cannot be treated exactly in the same way as what it is in an inertial frame. We also find that if the external force accelerates only the nucleus and then the nucleus accelerates its surrounding electrons through electromagnetic force, the electrons can tunnel through the local energy gap and split the hydrogen atom into an ion. This is similar to what one expects from the Stark effect. However, the critical acceleration is about 3 ×1022 m /s2. It is well beyond the gravitational acceleration on a regular star surface.

  19. Electron energy distribution functions for modelling the plasma kinetics in dielectric barrier discharges

    Energy Technology Data Exchange (ETDEWEB)

    Carman, R.J. [Department of Physics, Division of Information and Communications Sciences, Macquarie University, Sydney, NSW (Australia)). E-mail: rcarman@physics.mq.edu.au; Mildren, R.P. [Centre for Lasers and Applications, Division of Information and Communications Sciences, Macquarie University, Sydney, NSW (Australia)

    2000-10-07

    In modelling the plasma kinetics in dielectric barrier discharges (DBDs), the electron energy conservation equation is often included in the rate equation analysis (rather than utilizing the local-field approximation) with the assumption that the electron energy distribution function (EEDF) has a Maxwellian profile. We show that adopting a Maxwellian EEDF leads to a serious overestimate of the calculated ionization/excitation rate coefficients and the electron mobility for typical plasma conditions in a xenon DBD. Alternative EEDF profiles are trialed (Druyvesteyn, bi-Maxwellian and bi-Druyvesteyn) and benchmarked against EEDFs obtained from solving the steady-state Boltzmann equation. A bi-Druyvesteyn EEDF is shown to be more inherently accurate for modelling simulations of xenon DBDs. (author)

  20. LDRD final report : energy conversion using chromophore-functionalized carbon nanotubes.

    Energy Technology Data Exchange (ETDEWEB)

    Vance, Andrew L.; Zifer, Thomas; Zhou, Xinjian; Leonard, Francois Leonard; Wong, Bryan Matthew; Kane, Alexander; Katzenmeyer, Aaron Michael; Krafcik, Karen Lee

    2010-09-01

    With the goal of studying the conversion of optical energy to electrical energy at the nanoscale, we developed and tested devices based on single-walled carbon nanotubes functionalized with azobenzene chromophores, where the chromophores serve as photoabsorbers and the nanotube as the electronic read-out. By synthesizing chromophores with specific absorption windows in the visible spectrum and anchoring them to the nanotube surface, we demonstrated the controlled detection of visible light of low intensity in narrow ranges of wavelengths. Our measurements suggested that upon photoabsorption, the chromophores isomerize to give a large change in dipole moment, changing the electrostatic environment of the nanotube. All-electron ab initio calculations were used to study the chromophore-nanotube hybrids, and show that the chromophores bind strongly to the nanotubes without disturbing the electronic structure of either species. Calculated values of the dipole moments supported the notion of dipole changes as the optical detection mechanism.

  1. AIScore chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes.

    Science.gov (United States)

    Raub, Stephan; Steffen, Andreas; Kämper, Andreas; Marian, Christel M

    2008-07-01

    In this work we report on a novel scoring function that is based on the LUDI model and focuses on the prediction of binding affinities. AIScore extends the original FlexX scoring function using a chemically diverse set of hydrogen-bonded interactions derived from extensive quantum chemical ab initio calculations. Furthermore, we introduce an algorithmic extension for the treatment of multifurcated hydrogen bonds (XFurcate). Charged and resonance-assisted hydrogen bond energies and hydrophobic interactions as well as a scaling factor for implicit solvation were fitted to experimental data. To this end, we assembled a set of 101 protein-ligand complexes with known experimental binding affinities. Tightly bound water molecules in the active site were considered to be an integral part of the binding pocket. Compared to the original FlexX scoring function, AIScore significantly improves the prediction of the binding free energies of the complexes in their native crystal structures. In combination with XFurcate, AIScore yields a Pearson correlation coefficient of R P = 0.87 on the training set. In a validation run on the PDBbind test set we achieved an R P value of 0.46 for 799 attractively scored complexes, compared to a value of R P = 0.17 and 739 bound complexes obtained with the FlexX original scoring function. The redocking capability of AIScore, on the other hand, does not fully reach the good performance of the original FlexX scoring function. This finding suggests that AIScore should rather be used for postscoring in combination with the standard FlexX incremental ligand construction scheme.

  2. Dynamic kinetic energy potential for orbital-free density functional theory.

    Science.gov (United States)

    Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang

    2011-04-14

    A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.

  3. Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

    Science.gov (United States)

    Harris, Robert C; Deng, Nanjie; Levy, Ronald M; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-12-23

    Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simpler Hamiltonian and connecting this free energy surface to the target free energy surface with free energy calculations. Here, we show that the free energy legs of the cycle can be replaced with energy representation (ER) density functional approximations. We compute: (1) The conformational free energy changes for alanine dipeptide transitioning from the right-handed free energy basin to the left-handed basin and (2) the free energy difference between the open and closed conformations of β-cyclodextrin, a "host" molecule that serves as a model for molecular recognition in host-guest binding. β-cyclodextrin contains 147 atoms compared to 22 atoms for alanine dipeptide, making β-cyclodextrin a large molecule for which to compute solvation free energies by free energy perturbation or integration methods and the largest system for which the ER method has been compared to exact free energy methods. The ER method replaced the 28 simulations to compute each coupling free energy with two endpoint simulations, reducing the computational time for the alanine dipeptide calculation by about 70% and for the β-cyclodextrin by > 95%. The method works even when the distribution of conformations on the auxiliary free energy surface differs substantially from that on the target free energy surface, although some degree of overlap between the two surfaces is required. © 2016 Wiley Periodicals, Inc.

  4. Energy

    CERN Document Server

    Robertson, William C

    2002-01-01

    Confounded by kinetic energy? Suspect that teaching about simple machines isn t really so simple? Exasperated by electricity? If you fear the study of energy is beyond you, this entertaining book will do more than introduce you to the topic. It will help you actually understand it. At the book s heart are easy-to-grasp explanations of energy basics work, kinetic energy, potential energy, and the transformation of energy and energy as it relates to simple machines, heat energy, temperature, and heat transfer. Irreverent author Bill Robertson suggests activities that bring the basic concepts of energy to life with common household objects. Each chapter ends with a summary and an applications section that uses practical examples such as roller coasters and home heating systems to explain energy transformations and convection cells. The final chapter brings together key concepts in an easy-to-grasp explanation of how electricity is generated. Energy is the second book in the Stop Faking It! series published by NS...

  5. Coarse-grained free energy functions for studying protein conformational changes: a double-well network model.

    Science.gov (United States)

    Chu, Jhih-Wei; Voth, Gregory A

    2007-12-01

    In this work, a double-well network model (DWNM) is presented for generating a coarse-grained free energy function that can be used to study the transition between reference conformational states of a protein molecule. Compared to earlier work that uses a single, multidimensional double-well potential to connect two conformational states, the DWNM uses a set of interconnected double-well potentials for this purpose. The DWNM free energy function has multiple intermediate states and saddle points, and is hence a "rough" free energy landscape. In this implementation of the DWNM, the free energy function is reduced to an elastic-network model representation near the two reference states. The effects of free energy function roughness on the reaction pathways of protein conformational change is demonstrated by applying the DWNM to the conformational changes of two protein systems: the coil-to-helix transition of the DB-loop in G-actin and the open-to-closed transition of adenylate kinase. In both systems, the rough free energy function of the DWNM leads to the identification of distinct minimum free energy paths connecting two conformational states. These results indicate that while the elastic-network model captures the low-frequency vibrational motions of a protein, the roughness in the free energy function introduced by the DWNM can be used to characterize the transition mechanism between protein conformations.

  6. Thermodynamic constraints on effective energy and mass transfer and catchment function

    Science.gov (United States)

    Rasmussen, C.

    2012-03-01

    Understanding how water, energy and carbon are partitioned to primary production and effective precipitation is central to quantifying the limits on critical zone evolution. Recent work suggests quantifying energetic transfers to the critical zone in the form of effective precipitation and primary production provides a first order approximation of critical zone process and structural organization. However, explicit linkage of this effective energy and mass transfer (EEMT; W m-2) to critical zone state variables and well defined physical limits remains to be developed. The objective of this work was to place EEMT in the context of thermodynamic state variables of temperature and vapor pressure deficit, with explicit definition of EEMT physical limits using a global climate dataset. The relation of EEMT to empirical measures of catchment function was also examined using a subset of the Model Parameter Estimation Experiment (MOPEX) catchments. The data demonstrated three physical limits for EEMT: (i) an absolute vapor pressure deficit threshold of 1200 Pa above which EEMT is zero; (ii) a temperature dependent vapor pressure deficit limit following the saturated vapor pressure function up to a temperature of 292 K; and (iii) a minimum precipitation threshold required from EEMT production at temperatures greater than 292 K. Within these limits, EEMT scales directly with precipitation, with increasing conversion of the precipitation to EEMT with increasing temperature. The state-space framework derived here presents a simplified framework with well-defined physical limits that has the potential for directly integrating regional to pedon scale heterogeneity in effective energy and mass transfer relative to critical zone structure and function within a common thermodynamic framework.

  7. Thermodynamic constraints on effective energy and mass transfer and catchment function

    Directory of Open Access Journals (Sweden)

    C. Rasmussen

    2011-07-01

    Full Text Available Understanding how water, energy and carbon are partitioned to primary production and effective precipitation is central to quantifying the limits on critical zone evolution. Recent work suggests quantifying energetic transfers to the critical zone in the form of effective precipitation and primary production provides a first order approximation of critical zone process and structural organization. However, explicit linkage of this effective energy and mass transfer (EEMT; W m−2 to critical zone state variables and well defined physical limits remains to be developed. The objective of this work was to place EEMT in the context of thermodynamic state variables of temperature and vapor pressure deficit, with explicit definition of EEMT physical limits using a global climate dataset. The relation of EEMT to empirical measures of catchment function was also examined using a subset of the Model Parameter Estimation Experiment (MOPEX catchments. The data demonstrated three physical limits for EEMT: (i an absolute vapor pressure deficit threshold of 1200 Pa above which EEMT is zero; (ii a temperature dependent vapor pressure deficit limit following the saturated vapor pressure function up to a temperature of 292 K; and (iii a minimum precipitation threshold required from EEMT production at temperatures greater than 292 K. Within these limits, EEMT scales directly with precipitation, with increasing conversion of the precipitation to EEMT with increasing temperature. The state-space framework derived here presents a simplified framework with well-defined physical limits that has the potential for directly integrating regional to pedon scale heterogeneity in effective energy and mass transfer relative to critical zone structure and function within a common thermodynamic framework.

  8. Thermodynamic constraints on effective energy and mass transfer and catchment function

    Directory of Open Access Journals (Sweden)

    C. Rasmussen

    2012-03-01

    Full Text Available Understanding how water, energy and carbon are partitioned to primary production and effective precipitation is central to quantifying the limits on critical zone evolution. Recent work suggests quantifying energetic transfers to the critical zone in the form of effective precipitation and primary production provides a first order approximation of critical zone process and structural organization. However, explicit linkage of this effective energy and mass transfer (EEMT; W m−2 to critical zone state variables and well defined physical limits remains to be developed. The objective of this work was to place EEMT in the context of thermodynamic state variables of temperature and vapor pressure deficit, with explicit definition of EEMT physical limits using a global climate dataset. The relation of EEMT to empirical measures of catchment function was also examined using a subset of the Model Parameter Estimation Experiment (MOPEX catchments. The data demonstrated three physical limits for EEMT: (i an absolute vapor pressure deficit threshold of 1200 Pa above which EEMT is zero; (ii a temperature dependent vapor pressure deficit limit following the saturated vapor pressure function up to a temperature of 292 K; and (iii a minimum precipitation threshold required from EEMT production at temperatures greater than 292 K. Within these limits, EEMT scales directly with precipitation, with increasing conversion of the precipitation to EEMT with increasing temperature. The state-space framework derived here presents a simplified framework with well-defined physical limits that has the potential for directly integrating regional to pedon scale heterogeneity in effective energy and mass transfer relative to critical zone structure and function within a common thermodynamic framework.

  9. “Multi-functional Agriculture - Agriculture as a Resource for Energy and Environmental Preservation

    Directory of Open Access Journals (Sweden)

    the Editors

    2008-10-01

    Full Text Available In the present global situation, agriculture plays a major role in the interaction between socio-economic and biophysical processes. In addition to its principal and fundamental role of providing food, it now also needs to consider other ecosystem services provided by agriculture and to explore the new frontiers for the the future. In the 50’s of the 20th century the major topic was the introduction of inorganic fertilizers, in the 60’s the use of synthetic compounds for plant protection (insecticides, herbicides, fungicides, in the 70’s industrial crops, in the 80’s organic farming and the environmental impact of agronomic practices, and in the 90’s genetically modified crops (herbicide tolerance, insect resistance. In the current decade the themes are: land and water degradation, the production of agricultural biomass for bio-energy, and the increased expression of functional compounds in crops. The Bologna X Congress of ESA “Multi-functional Agriculture - Agriculture as a Resource for Energy and Environmental Preservation”, will meet the needs of finding tools to deal with environmental problems coupled with the increasing demand for food, and filling the knowledge gap on the physiological relationships between functional compound bio-synthesis and agricultural practices. Members of the European Society for Agronomy already have a deep knowledge of these issues, and the Bologna ESA Congress will provide an opportunity to develop them further particularly in regard to innovative agricultural techniques, new energy sources and better environmental monitoring.

  10. Simulation studies of hadron energy resolution as a function of iron plate thickness at INO-ICAL

    Science.gov (United States)

    Lakshmi, S. M.; Ghosh, A.; Devi, M. M.; Kaur, D.; Choubey, S.; Dighe, A.; Indumathi, D.; Murthy, M. V. N.; Naimuddin, Md

    2014-09-01

    We report on a detailed simulation study of the hadron energy resolution as a function of the thickness of the absorber plates for the proposed Iron Calorimeter (ICAL) detector at the India-based Neutrino Observatory (INO). We compare the hadron resolutions obtained with absorber thicknesses in the range 1.5-8 cm for neutrino interactions in the energy range 2-15 GeV, which is relevant to hadron production in atmospheric neutrino interactions. We find that at lower energies, the thickness dependence of energy resolution is steeper than at higher energies, however there is a thickness-independent contribution that dominates at the lower thicknesses discussed in this work. As a result, the gain in hadron energy resolution with decreasing plate thickness is marginal. We present the results in the form of fits to a function with energy-dependent exponent.

  11. Tribo-Mechanical Investigation of the Functional Components used in Flexible Energy Harvesting Devices

    Science.gov (United States)

    Morris, Nicholas J.

    During the previous decade, the development of energy harvesting devices based on piezoelectric materials has garnered great interest. The ability to capture ambient mechanical energy and convert it to useable electricity is a potential solution to the ever-growing energy crisis. One of the most attractive functional materials used in these devices is zinc oxide (ZnO). This material's relative low cost and ease of large-area processing has spurred numerous device designs based around it. The ability to grow ZnO nanostructures of various geometries with low-temperature chemical methods makes this material even more attractive for flexible devices. Although numerous device architectures have been developed, the long-term mechanical reliability has not been addressed. This work focuses on the fabrication and mechanical failure analysis of the flexible components typically used in piezoelectric energy harvesting devices. A three-phase iterative design process was used to fabricate prototypical piezoelectric nanogenerators, based on ZnO nanowires. An output of several millivolts was achieved under normal contact and microtensile loading, but device failure occurred after only a few loading cycles, in all cases. Ex situ failure analysis confirmed the primary sources of failure, which became the focus of further, component-level studies. Failure was primarily seen in the flexible electrodes of the nanogenerating devices, but was also observed in the functional piezoelectric layer itself. Flexible electrodes comprised of polyester substrates with transparent conductive oxide (TCO) coatings were extensively investigated under various loading scenarios to mimic tribo-mechanical stresses applied during fabrication and use in flexible contact-based devices. The durability of these films was explored using microtensile testing, spherical nanoindentation, controlled mechanical buckling, stress corrosion cracking, and shear-contact reciprocating wear. The electro

  12. Wire transfer function analysis for castellated dual-energy x-ray detectors.

    Science.gov (United States)

    Chan, Jer Wang; Evans, James Paul Owain; Yong, Yen San; Monteith, Andrew

    2004-12-10

    An investigation into the spatial resolving power of a castellated linear dual-energy x-ray detector array is reported. The detector was developed for use in aviation security screening applications. Experiments employing different gauges of lead wire are used to plot a wire transfer function. A numerical simulation is developed to predict and underpin the empirical results. The suitable processing of the castellated detector signals helps to maintain spatial resolving power while affording a 50% reduction in x-ray sensing elements. This encouraging result has formed the basis for an ongoing investigation into materials discrimination capability of the castellated detector array.

  13. Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment

    Directory of Open Access Journals (Sweden)

    Diana E. Proffit

    2010-11-01

    Full Text Available Doping limits, band gaps, work functions and energy band alignments of undoped and donor-doped transparent conducting oxides Zn0, In2O3, and SnO2 as accessed by X-ray and ultraviolet photoelectron spectroscopy (XPS/UPS are summarized and compared. The presented collection provides an extensive data set of technologically relevant electronic properties of photovoltaic transparent electrode materials and illustrates how these relate to the underlying defect chemistry, the dependence of surface dipoles on crystallographic orientation and/or surface termination, and Fermi level pinning.

  14. Role of triaxiality in 76Ge and 76Se nuclei studied with Gogny energy density functionals

    Science.gov (United States)

    Rodríguez, Tomás R.

    2017-03-01

    The structure of the nuclei 76Ge and 76Se is studied with symmetry conserving configuration mixing methods based on the Gogny D1S interaction. These two nuclei are of key importance in the search for neutrinoless double-beta decay. The energy density functionals used here include symmetry restorations (particle number and angular momentum) and shape mixing within the generator coordinate method. The comparison with the experimental data shows a good qualitative agreement when triaxial shapes are included, revealing the important role played by this degree of freedom in these two nuclei.

  15. The tensor part of the Skyrme energy density functional. I. Spherical nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Lesinski, T.; Meyer, J. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France); Bender, M. [DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France)]|[Universite Bordeaux, CNRS/IN2P3, Centre d' Etudes Nucleaires de Bordeaux Gradignan, UMR5797, Chemin du Solarium, BP120, F-33175 Gradignan (France); Bennaceur, K. [Universite de Lyon, F-69003 Lyon (France)]|[Institut de Physique Nucleaire de Lyon, CNRS/IN2P3, Universite Lyon 1, F-69622 Villeurbanne (France)]|[DSM/DAPNIA/SPhN, CEA Saclay, F-91191 Gif-sur-Yvette Cedex (France); Duguet, T. [National Superconducting Cyclotron Laboratory and Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

    2007-04-15

    We perform a systematic study of the impact of the J-vector{sup 2} tensor term in the Skyrme energy functional on properties of spherical nuclei. In the Skyrme energy functional, the tensor terms originate both from zero-range central and tensor forces. We build a set of 36 parameterizations which cover a wide range of the parameter space of the isoscalar and isovector tensor term coupling constants with a fit protocol very similar to that of the successful SLy parameterizations. We analyze the impact of the tensor terms on a large variety of observables in spherical mean-field calculations, such as the spin-orbit splittings and single-particle spectra of doubly-magic nuclei, the evolution of spin-orbit splittings along chains of semi-magic nuclei, mass residuals of spherical nuclei, and known anomalies of radii. The major findings of our study are (i) tensor terms should not be added perturbatively to existing parameterizations, a complete refit of the entire parameter set is imperative. (ii) The free variation of the tensor terms does not lower the {chi}{sup 2} within a standard Skyrme energy functional. (iii) For certain regions of the parameter space of their coupling constants, the tensor terms lead to instabilities of the spherical shell structure, or even the coexistence of two configurations with different spherical shell structure. (iv) The standard spin-orbit interaction does not scale properly with the principal quantum number, such that single-particle states with one or several nodes have too large spin-orbit splittings, while those of node-less intruder levels are tentatively too small. Tensor terms with realistic coupling constants cannot cure this problem. (v) Positive values of the coupling constants of proton-neutron and like-particle tensor terms allow for a qualitative description of the evolution of spin-orbit splittings in chains of Ca, Ni and Sn isotopes. (vi) For the same values of the tensor term coupling constants, however, the overall

  16. Evaluating C-RAN Fronthaul Functional Splits in Terms of Network Level Energy and Cost Savings

    DEFF Research Database (Denmark)

    Checko, Aleksandra; Popovska Avramova, Andrijana; Berger, Michael Stübert

    2016-01-01

    The placement of the complete baseband processing in a centralized pool results in high data rate requirement and inflexibility of the fronthaul network, which challenges the energy and cost effectiveness of the cloud radio access network (C-RAN). Recently, redesign of the C-RAN through functional...... on designing an efficient fronthaul network.Based on the obtained results, we derive a principle for fronthaul dimensioning based on the traffic profile. This principle allows for efficient radio access network with respect to multiplexing gains while achieving the expected users' quality of service....

  17. Electron energy probability function and L-p similarity in low pressure inductively coupled bounded plasma

    OpenAIRE

    Chatterjee, Sanghamitro; Bhattacharjee, Sudeep; Charles, Christine; Boswell, Rod

    2015-01-01

    Particle-In-Cell (PIC) simulations are carried out to investigate the effect of discharge length (L) and pressure (p) on Electron Energy Probability Function (EEPF) in a low pressure radio frequency (rf) inductively coupled plasma (ICP) at 13.56 MHz. It is found that for both cases of varying L (0.1–0.5 m) and p (1–10 mTorr), the EEPF is a bi-Maxwellian with a step in the bounded direction (x) and non-Maxwellian with a hot tail in the symmetric unbounded directions (y, z). The plasma space po...

  18. The spectral shift function for planar obstacle scattering at low energy

    CERN Document Server

    McGillivray, I E

    2011-01-01

    Let $H$ signify the free non-negative Laplacian on $\\mathbb{R}^2$ and $H_Y$ the non-negative Dirichlet Laplacian on the complement $Y$ of a nonpolar compact subset $K$ in the plane. We derive the low-energy expansion for the Krein spectral shift function (scattering phase) for the obstacle scattering system $\\{\\,H_Y,\\,H\\,\\}$ including detailed expressions for the first three coefficients. We use this to investigate the large time behaviour of the expected volume of the pinned Wiener sausage associated to $K$.

  19. How Energy Metabolism Supports Cerebral Function: Insights from (13)C Magnetic Resonance Studies In vivo.

    Science.gov (United States)

    Sonnay, Sarah; Gruetter, Rolf; Duarte, João M N

    2017-01-01

    Cerebral function is associated with exceptionally high metabolic activity, and requires continuous supply of oxygen and nutrients from the blood stream. Since the mid-twentieth century the idea that brain energy metabolism is coupled to neuronal activity has emerged, and a number of studies supported this hypothesis. Moreover, brain energy metabolism was demonstrated to be compartmentalized in neurons and astrocytes, and astrocytic glycolysis was proposed to serve the energetic demands of glutamatergic activity. Shedding light on the role of astrocytes in brain metabolism, the earlier picture of astrocytes being restricted to a scaffold-associated function in the brain is now out of date. With the development and optimization of non-invasive techniques, such as nuclear magnetic resonance spectroscopy (MRS), several groups have worked on assessing cerebral metabolism in vivo. In this context, (1)H MRS has allowed the measurements of energy metabolism-related compounds, whose concentrations can vary under different brain activation states. (1)H-[(13)C] MRS, i.e., indirect detection of signals from (13)C-coupled (1)H, together with infusion of (13)C-enriched glucose has provided insights into the coupling between neurotransmission and glucose oxidation. Although these techniques tackle the coupling between neuronal activity and metabolism, they lack chemical specificity and fail in providing information on neuronal and glial metabolic pathways underlying those processes. Currently, the improvement of detection modalities (i.e., direct detection of (13)C isotopomers), the progress in building adequate mathematical models along with the increase in magnetic field strength now available render possible detailed compartmentalized metabolic flux characterization. In particular, direct (13)C MRS offers more detailed dataset acquisitions and provides information on metabolic interactions between neurons and astrocytes, and their role in supporting neurotransmission. Here

  20. How Energy Metabolism Supports Cerebral Function: Insights from 13C Magnetic Resonance Studies In vivo

    Directory of Open Access Journals (Sweden)

    Sarah Sonnay

    2017-05-01

    Full Text Available Cerebral function is associated with exceptionally high metabolic activity, and requires continuous supply of oxygen and nutrients from the blood stream. Since the mid-twentieth century the idea that brain energy metabolism is coupled to neuronal activity has emerged, and a number of studies supported this hypothesis. Moreover, brain energy metabolism was demonstrated to be compartmentalized in neurons and astrocytes, and astrocytic glycolysis was proposed to serve the energetic demands of glutamatergic activity. Shedding light on the role of astrocytes in brain metabolism, the earlier picture of astrocytes being restricted to a scaffold-associated function in the brain is now out of date. With the development and optimization of non-invasive techniques, such as nuclear magnetic resonance spectroscopy (MRS, several groups have worked on assessing cerebral metabolism in vivo. In this context, 1H MRS has allowed the measurements of energy metabolism-related compounds, whose concentrations can vary under different brain activation states. 1H-[13C] MRS, i.e., indirect detection of signals from 13C-coupled 1H, together with infusion of 13C-enriched glucose has provided insights into the coupling between neurotransmission and glucose oxidation. Although these techniques tackle the coupling between neuronal activity and metabolism, they lack chemical specificity and fail in providing information on neuronal and glial metabolic pathways underlying those processes. Currently, the improvement of detection modalities (i.e., direct detection of 13C isotopomers, the progress in building adequate mathematical models along with the increase in magnetic field strength now available render possible detailed compartmentalized metabolic flux characterization. In particular, direct 13C MRS offers more detailed dataset acquisitions and provides information on metabolic interactions between neurons and astrocytes, and their role in supporting neurotransmission. Here

  1. eProS--a database and toolbox for investigating protein sequence-structure-function relationships through energy profiles.

    Science.gov (United States)

    Heinke, Florian; Schildbach, Stefan; Stockmann, Daniel; Labudde, Dirk

    2013-01-01

    Gaining information about structural and functional features of newly identified proteins is often a difficult task. This information is crucial for understanding sequence-structure-function relationships of target proteins and, thus, essential in comprehending the mechanisms and dynamics of the molecular systems of interest. Using protein energy profiles is a novel approach that can contribute in addressing such problems. An energy profile corresponds to the sequence of energy values that are derived from a coarse-grained energy model. Energy profiles can be computed from protein structures or predicted from sequences. As shown, correspondences and dissimilarities in energy profiles can be applied for investigations of protein mechanics and dynamics. We developed eProS (energy profile suite, freely available at http://bioservices.hs-mittweida.de/Epros/), a database that provides ∼76 000 pre-calculated energy profiles as well as a toolbox for addressing numerous problems of structure biology. Energy profiles can be browsed, visualized, calculated from an uploaded structure or predicted from sequence. Furthermore, it is possible to align energy profiles of interest or compare them with all entries in the eProS database to identify significantly similar energy profiles and, thus, possibly relevant structural and functional relationships. Additionally, annotations and cross-links from numerous sources provide a broad view of potential biological correspondences.

  2. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Uck [Univ. of Ulsan, Ulsan (Korea, Republic of)

    2013-08-15

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.

  3. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

  4. Functional materials for information and energy technology: Insights by photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Müller, Martina [Peter Grünberg Institut (PGI-6), Forschungszentrum Jülich, 52425 Jülich (Germany); JARA Jülich-Aachen Research Alliance, Forschungszentrum Jülich, 52425 Jülich (Germany); Fakultät für Physik, Universität Duisburg-Essen, 47048 Duisburg (Germany); Nemšák, Slavomír; Plucinski, Lukasz [Peter Grünberg Institut (PGI-6), Forschungszentrum Jülich, 52425 Jülich (Germany); JARA Jülich-Aachen Research Alliance, Forschungszentrum Jülich, 52425 Jülich (Germany); Schneider, Claus M., E-mail: c.m.schneider@fz-juelich.de [Peter Grünberg Institut (PGI-6), Forschungszentrum Jülich, 52425 Jülich (Germany); JARA Jülich-Aachen Research Alliance, Forschungszentrum Jülich, 52425 Jülich (Germany); Fakultät für Physik, Universität Duisburg-Essen, 47048 Duisburg (Germany)

    2016-04-15

    Highlights: • Photoemission spectro/microscopy studies of functional material systems. • Hard X-ray photoemission spectroscopy from magnetic semiconductors and insulators. • Information depth studies in hard X-ray photoemission microscopy. • Soft X-ray standing wave ambient pressure photoemission spectroscopy from liquid films. - Abstract: The evolution of both information and energy technology is intimately connected to complex condensed matter systems, the properties of which are determined by electronic and chemical interactions and processes on a broad range of length and time scales. Dedicated photoelectron spectroscopy and spectromicroscopy experiments can provide important insights into fundamental phenomena and applied functionalities. We discuss some recent methodological developments with application to relevant questions in spintronics, and towards operando studies of resistive switching and electrochemical processes.

  5. A Calculus for Conformal Hypersurfaces and new higher Willmore energy functionals

    CERN Document Server

    Gover, A Rod

    2016-01-01

    The invariant theory for conformal hypersurfaces is studied by treating these as the conformal infinity of a conformally compact manifold: For a given conformal hypersurface embedding, a distinguished ambient metric is found (within its conformal class) by solving a singular version of the Yamabe problem. Using existence results for asymptotic solutions to this problem, we develop the details of how to proliferate conformal hypersurface invariants. In addition we show how to compute the the solution's asymptotics. We also develop a calculus of conformal hypersurface invariant differential operators and in particular, describe how to compute extrinsically coupled analogues of conformal Laplacian powers. Our methods also enable the study of integrated conformal hypersurface invariants and their functional variations. As a main application we develop new higher dimensional analogues of the Willmore energy for embedded surfaces. This complements recent progress on the existence and construction of such functional...

  6. The Van der Waals interaction of the hydrogen molecule an exact local energy density functional

    CERN Document Server

    Choy, T C

    1999-01-01

    We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W''= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants A=6.4990267..., B=124.3990835 ... and C=1135.2140398... (in Hartree units) first obtained approximately by Pauling and Beach (PB) [1] using a linear variational method, can be shown to be obtainable to any desired accuracy via our exact solution. In addition we shall show that a local energy density functional can be obtained, whose variational solution rederives the exact solution for this problem. This demonstrates explicitly that a static local density functional theory exists for this system. We conclude with remarks about generalising the method to other hydrogenic systems and also to helium.

  7. The radiation energy component of the Hubble function and a LCDM cosmological simulation

    CERN Document Server

    Aceves, Hector

    2013-01-01

    We study some effects the inclusion of the radiation energy component in the universe, Omega_r, can have on several quantities of interest for the large-scale structure of the universe in a LCDM cosmological simulation; started at a very high redshift (z=500). In particular we compute the power spectrum density, the halo mass function, and the concentration-mass relation for haloes. We find that Omega_r has an important contribution in the long-term nonlinear evolution of structures in the universe. For instance, a lower matter density power, by approx 50%, in all scales is obtained when compared with a simulation without the radiation term. Also, haloes formed with the Omega_r taken into account are approx 20% less concentrated than when not included in the Hubble function.

  8. Calculation of Multisphere Neutron Spectrometer Response Functions in Energy Range up to 20 MeV

    CERN Document Server

    Martinkovic, J

    2005-01-01

    Multisphere neutron spectrometer is a basic instrument of neutron measurements in the scattered radiation field at charged-particles accelerators for radiation protection and dosimetry purposes. The precise calculation of the spectrometer response functions is a necessary condition of the propriety of neutron spectra unfolding. The results of the response functions calculation for the JINR spectrometer with LiI(Eu) detector (a set of 6 homogeneous and 1 heterogeneous moderators, "bare" detector within cadmium cover and without it) at two geometries of the spectrometer irradiation - in uniform monodirectional and uniform isotropic neutron fields - are given. The calculation was carried out by the code MCNP in the neutron energy range 10$^{-8}$-20 MeV.

  9. High-Resolution Rotational Spectrum, Dunham Coefficients, and Potential Energy Function of NaCl

    Science.gov (United States)

    Cabezas, C.; Cernicharo, J.; Quintana-Lacaci, G.; Peña, I.; Agundez, M.; Prieto, L. Velilla; Castro-Carrizo, A.; Zuñiga, J.; Bastida, A.; Alonso, J. L.; Requena, A.

    2016-01-01

    We report laboratory spectroscopy for the first time of the J = 1–0 and J = 2–1 lines of Na35Cl and Na37Cl in several vibrational states. The hyperfine structure has been resolved in both transitions for all vibrational levels, which permit us to predict with high accuracy the hyperfine splitting of the rotational transitions of the two isotopologues at higher frequencies. The new data have been merged with all previous works at microwave, millimeter, and infrared wavelengths and fitted to a series of mass-independent Dunham parameters and to a potential energy function. The obtained parameters have been used to compute a new dipole moment function, from which the dipole moment for infrared transitions up to Δv = 8 has been derived. Frequency and intensity predictions are provided for all rovibrational transitions up to J = 150 and v = 8, from which the ALMA data of evolved stars can be modeled and interpreted.

  10. High Energy QCD at NLO: from light-cone wave function to JIMWLK evolution

    CERN Document Server

    Lublinsky, Michael

    2016-01-01

    Soft components of the light cone wave-function of a fast moving projectile hadron is computed in perturbation theory to third order in QCD coupling constant. At this order, the Fock space of the soft modes consists of one-gluon, two-gluon, and a quark-antiquark states. The hard component of the wave-function acts as a non-Abelian background field for the soft modes and is represented by a valence charge distribution that accounts for non-linear density effects in the projectile. When scattered off a dense target, the diagonal element of the S-matrix reveals the Hamiltonian of high energy evolution, the JIMWLK Hamiltonian. This way we provide a new direct derivation of the JIMWLK Hamiltonian at the Next-to-Leading Order.

  11. Analytical structure and properties of Coulomb wave functions for real and complex energies

    Science.gov (United States)

    Humblet, J.

    1984-07-01

    The radical Coulomb wave functions are analysed in their dependence on the energy E considered as a complex parameter. Repulsive and attractive fields are both considered. First turning to the function Φl ∝ r- l-1 Fl introduced by Briet, slightly modifying its definition, and assuming that the angular momentum is also a complex parameter, for which the notation L is used, it is proved that ΦL is an entire function of both E and L. From an expansion of the regular Whittaker function given by Buchholz, the Taylor expansion of ΦL in powers of E and a simple recurrence relation for its coefficients are easily obtained. The expansion of the regular function Fl is readily obtained from that of ΦL for L = l, but the irregular function Gl contains Φl and ∂Φ L/∂L for L = l and - l-1. Having proved that the expansion obtained for ΦL in powers of E can also be regarded as a uniformly convergent series of entire functions of L, the derivative ∂Φ L/∂L can be obtained by term-by-term derivation. This method for obtaining the expansion of Gl is straightforward and leads to a final result involving essentially: (i) the conventional function h(η) = 1/2ψ(1 + iη) + 1/2ψ(1 - iη) - ln η which is singular at η = ∞, i.e., at k = 0; (ii) two entire functions of E, namely Φl and Ψl; the terms of the expansion of the latter in powers of E contain only Bessel functions multiplied by Bernoulli numbers and coefficients easily obtained from a simple recurrence relation. As an application of the above results, the last sections contain: (i) an alternate from of Gl expansion useful in numerical computations; (ii) the definition and expansion of two linearly independent solutions of the Coulomb equation which are entire in E; (iii) the expansion and threshold properties of the outgoing and incoming solutions, Ol and Il, corresponding to those we have obtained for Fl and Gl.

  12. Gas composition influence on ion energy distribution functions in an industrial ICP reactor with biased cathode

    Science.gov (United States)

    Peterson, David; Shannon, Steven; Coumou, David; White, Scott

    2016-09-01

    An industrial ICP reactor consisting of a top planar coil and RF biased lower electrode has been characterized using a hairpin resonator probe and gridded ion energy analyzer to measure electron density in the bulk plasma and ion energy distribution function (IEDF) at the surface of the biased cathode. Argon and oxygen were run at constant total flow with 20mTorr downstream pressure control with varying flow ratios between the two gases ranging from 0% to 100% oxygen content. ICP and bias power were adjusted to maintain constant electron density and sheath bias over this mixing matrix at four different setpoints reflecting high density / high bias, high density / low bias, low density / high bias, and low density / low bias. Although the fundamental parameters governing RF sheath behavior were held constant, several trends in ion energy distribution are observed with respect to gas composition (aside from the obvious influence of ion mass) that show considerable variation in measured IEDF particularly that can be attributed to ion collisions in the sheath as well as gas heating variation due to gas composition.

  13. Active surface model improvement by energy function optimization for 3D segmentation.

    Science.gov (United States)

    Azimifar, Zohreh; Mohaddesi, Mahsa

    2015-04-01

    This paper proposes an optimized and efficient active surface model by improving the energy functions, searching method, neighborhood definition and resampling criterion. Extracting an accurate surface of the desired object from a number of 3D images using active surface and deformable models plays an important role in computer vision especially medical image processing. Different powerful segmentation algorithms have been suggested to address the limitations associated with the model initialization, poor convergence to surface concavities and slow convergence rate. This paper proposes a method to improve one of the strongest and recent segmentation algorithms, namely the Decoupled Active Surface (DAS) method. We consider a gradient of wavelet edge extracted image and local phase coherence as external energy to extract more information from images and we use curvature integral as internal energy to focus on high curvature region extraction. Similarly, we use resampling of points and a line search for point selection to improve the accuracy of the algorithm. We further employ an estimation of the desired object as an initialization for the active surface model. A number of tests and experiments have been done and the results show the improvements with regards to the extracted surface accuracy and computational time of the presented algorithm compared with the best and recent active surface models.

  14. Strain and Cohesive Energy of TiN Deposit on Al(001) Surface: Density Functional Calculation

    Science.gov (United States)

    Ren, Yuan; Liu, Xuejie

    2016-07-01

    To apply the high hardness of TiN film to soft and hard multilayer composite sheets, we constructed a new type of composite structural material with ultra-high strength. The strain of crystal and cohesive energy between the atoms in the eight structures of N atom, Ti atom, 2N2Ti island and TiN rock salt deposited on the Al(001) surface were calculated with the first-principle ultra-soft pseudopotential approach of the plane wave based on the density functional theory. The calculations of the cohesive energy showed that N atoms could be deposited in the face-centered-cubic vacancy position of the Al(001) surface and results in a cubic structure AlN surface. The TiN film could be deposited on the interface of β-AlN. The calculations of the strains showed that the strain in the TiN film deposited on the Al(001) surface was less than that in the 2N2Ti island deposited on the Al(001) surface. The diffusion behavior of interface atom N was investigated by a nudged elastic band method. Diffusion energy calculation showed that the N atom hardly diffused to the substrate Al layer.

  15. Multi-functional electrospun nanofibres for advances in tissue regeneration, energy conversion & storage, and water treatment.

    Science.gov (United States)

    Peng, Shengjie; Jin, Guorui; Li, Linlin; Li, Kai; Srinivasan, Madhavi; Ramakrishna, Seeram; Chen, Jun

    2016-03-07

    Tissue regeneration, energy conversion & storage, and water treatment are some of the most critical challenges facing humanity in the 21st century. In order to address such challenges, one-dimensional (1D) materials are projected to play a key role in developing emerging solutions for the increasingly complex problems. Eletrospinning technology has been demonstrated to be a simple, versatile, and cost-effective method in fabricating a rich variety of materials with 1D nanostructures. These include polymers, composites, and inorganic materials with unique chemical and physical properties. In this tutorial review, we first give a brief introduction to electrospun materials with a special emphasis on the design, fabrication, and modification of 1D functional materials. Adopting the perspective of chemists and materials scientists, we then focus on the recent significant progress made in the domains of tissue regeneration (e.g., skin, nerve, heart and bone) and conversion & storage of clean energy (e.g., solar cells, fuel cells, batteries, and supercapacitors), where nanofibres have been used as active nanomaterials. Furthermore, this review's scope also includes the advances in the use of electrospun materials for the removal of heavy metal ions, organic pollutants, gas and bacteria in water treatment applications. Finally a conclusion and perspective is provided, in which we discuss the remaining challenges for 1D electrospun nanomaterials in tissue regeneration, energy conversion & storage, and water treatment.

  16. Dual-Functional Energy-Harvesting and Vibration Control: Electromagnetic Resonant Shunt Series Tuned Mass Dampers.

    Science.gov (United States)

    Zuo, Lei; Cui, Wen

    2013-10-01

    This paper proposes a novel retrofittable approach for dual-functional energy-harvesting and robust vibration control by integrating the tuned mass damper (TMD) and electromagnetic shunted resonant damping. The viscous dissipative element between the TMD and primary system is replaced by an electromagnetic transducer shunted with a resonant RLC circuit. An efficient gradient based numeric method is presented for the parameter optimization in the control framework for vibration suppression and energy harvesting. A case study is performed based on the Taipei 101 TMD. It is found that by tuning the TMD resonance and circuit resonance close to that of the primary structure, the electromagnetic resonant-shunt TMD achieves the enhanced effectiveness and robustness of double-mass series TMDs, without suffering from the significantly amplified motion stroke. It is also observed that the parameters and performances optimized for vibration suppression are close to those optimized for energy harvesting, and the performance is not sensitive to the resistance of the charging circuit or electrical load.

  17. Complex carbohydrates as a possible source of high energy to formulate functional feeds.

    Science.gov (United States)

    Ochoa, Leonel; Paniagua Michel, José de Jesús; Olmos-Soto, Jorge

    2014-01-01

    Carbohydrates (CHOs) are the most abundant organic compounds found in living organisms and are a great source of metabolic energy, both for plants and animals. Besides of CHOs great potential to solve animal's energy requirements and diminishing high feed cost, we first must to understand its digestibility and assimilation to avoid several inconvenients. Today, CHOs feed animal inclusions are of great concern about cost-benefits, animal's health status, and environmental pollution. In this chapter, we make a brief description about sugars (DP1-2), oligosaccharides (DP3-9), polysaccharides (DP ≥10), and their essential characteristics to understand the role of marine and terrestrial CHOs in animal nutrition. Subsequently, we talk about basic concepts, CHOs functional benefits, suggestions about their application and successful cases. This information will contribute to produce a new generation of high-quality and energetic functional feed formulations for livestock and aquaculture farms; which must be of low cost, healthy, and environmentally friendly, with the inclusion of prebiotics and probiotics.

  18. Building a Universal Nuclear Energy Density Functional (UNEDF): SciDAC-2 Project

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, Joe; Furnstahl, Dick; Lusk, Rusty; Nazarewicz, Witek; Ng, Esmond; Thompson, Ian; Vary, James

    2012-06-30

    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. 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; and third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

  19. Convexity of Energy-Like Functions: Theoretical Results and Applications to Power System Operations

    Energy Technology Data Exchange (ETDEWEB)

    Dvijotham, Krishnamurthy [California Inst. of Technology (CalTech), Pasadena, CA (United States); Low, Steven [California Inst. of Technology (CalTech), Pasadena, CA (United States); Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-01-12

    Power systems are undergoing unprecedented transformations with increased adoption of renewables and distributed generation, as well as the adoption of demand response programs. All of these changes, while making the grid more responsive and potentially more efficient, pose significant challenges for power systems operators. Conventional operational paradigms are no longer sufficient as the power system may no longer have big dispatchable generators with sufficient positive and negative reserves. This increases the need for tools and algorithms that can efficiently predict safe regions of operation of the power system. In this paper, we study energy functions as a tool to design algorithms for various operational problems in power systems. These have a long history in power systems and have been primarily applied to transient stability problems. In this paper, we take a new look at power systems, focusing on an aspect that has previously received little attention: Convexity. We characterize the domain of voltage magnitudes and phases within which the energy function is convex in these variables. We show that this corresponds naturally with standard operational constraints imposed in power systems. We show that power of equations can be solved using this approach, as long as the solution lies within the convexity domain. We outline various desirable properties of solutions in the convexity domain and present simple numerical illustrations supporting our results.

  20. A closed parameterization of DNA-damage by charged particles as a function of energy

    CERN Document Server

    D, Frank Van den Heuvel Ph

    2013-01-01

    Purpose: To present a closed formalism calculating charged particle radiation damage induced in DNA, based on a simplified molecular model. The formalism is valid for all types of charged particles and due to its closed nature is suited to provide fast conversion of dose to DNA-damage. Methods: The induction of complex DNA--damaged is modelled using the standard scattering theory with a simplified effective potential. This leads to a proposal to use the Breit-Wigner expression to model the probability of the complex damage inelastic scatter as a function of kinetic energy of the scattered particle. A microscopic phenomenological Monte Carlo code is used to predict the damage to a DNA molecule embedded in a cell. The model is fit to the result of the simulation for four particles: electrons, protons, alpha--particles, and Carbon ions. The model is then used to predict the damage in a cell as a function of kinetic energy. Finally, a framework is proposed and implemented to provide data that can be assessed expe...

  1. Convexity of Energy-Like Functions: Theoretical Results and Applications to Power System Operations

    Energy Technology Data Exchange (ETDEWEB)

    Dvijotham, Krishnamurthy [California Inst. of Technology (CalTech), Pasadena, CA (United States); Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Low, Steven [California Inst. of Technology (CalTech), Pasadena, CA (United States)

    2015-01-22

    Power systems are undergoing unprecedented transformations with increased adoption of renewables and distributed generation, as well as the adoption of demand response programs. All of these changes, while making the grid more responsive and potentially more efficient, pose significant challenges for power systems operators. Conventional operational paradigms are no longer sufficient as the power system may no longer have big dispatchable generators with sufficient positive and negative reserves. This increases the need for tools and algorithms that can efficiently predict safe regions of operation of the power system. In this paper, we study energy functions as a tool to design algorithms for various operational problems in power systems. These have a long history in power systems and have been primarily applied to transient stability problems. In this paper, we take a new look at power systems, focusing on an aspect that has previously received little attention: Convexity. We characterize the domain of voltage magnitudes and phases within which the energy function is convex in these variables. We show that this corresponds naturally with standard operational constraints imposed in power systems. We show that power of equations can be solved using this approach, as long as the solution lies within the convexity domain. We outline various desirable properties of solutions in the convexity domain and present simple numerical illustrations supporting our results.

  2. On the evaluation of the non-interacting kinetic energy in density functional theory.

    Science.gov (United States)

    Peach, Michael J G; Griffiths, David G J; Tozer, David J

    2012-04-14

    The utility of both an orbital-free and a single-orbital expression for computing the non-interacting kinetic energy in density functional theory is investigated for simple atomic systems. The accuracy of both expressions is governed by the extent to which the Kohn-Sham equation is solved for the given exchange-correlation functional and so special attention is paid to the influence of finite Gaussian basis sets. The orbital-free expression is a statement of the virial theorem and its accuracy is quantified. The accuracy of the single-orbital expression is sensitive to the choice of Kohn-Sham orbital. The use of particularly compact orbitals is problematic because the failure to solve the Kohn-Sham equation exactly in regions where the orbital has decayed to near-zero leads to unphysical behaviour in regions that contribute to the kinetic energy, rendering it inaccurate. This problem is particularly severe for core orbitals, which would otherwise appear attractive due to their formally nodeless nature. The most accurate results from the single-orbital expression are obtained using the relatively diffuse, highest occupied orbitals, although special care is required at orbital nodes.

  3. Microscopic distribution functions, structure, and kinetic energy of liquid and solid neon: quantum Monte Carlo simulations.

    Science.gov (United States)

    Neumann, Martin; Zoppi, Marco

    2002-03-01

    We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good.

  4. Altered mitochondrial function and energy metabolism is associated with a radioresistant phenotype in oesophageal adenocarcinoma.

    Science.gov (United States)

    Lynam-Lennon, Niamh; Maher, Stephen G; Maguire, Aoife; Phelan, James; Muldoon, Cian; Reynolds, John V; O'Sullivan, Jacintha

    2014-01-01

    Neoadjuvant chemoradiation therapy (CRT) is increasingly the standard of care for locally advanced oesophageal cancer. A complete pathological response to CRT is associated with a favourable outcome. Radiation therapy is important for local tumour control, however, radioresistance remains a substantial clinical problem. We hypothesise that alterations in mitochondrial function and energy metabolism are involved in the radioresistance of oesophageal adenocarcinoma (OAC). To investigate this, we used an established isogenic cell line model of radioresistant OAC. Radioresistant cells (OE33 R) demonstrated significantly increased levels of random mitochondrial mutations, which were coupled with alterations in mitochondrial function, size, morphology and gene expression, supporting a role for mitochondrial dysfunction in the radioresistance of this model. OE33 R cells also demonstrated altered bioenergetics, demonstrating significantly increased intracellular ATP levels, which was attributed to enhanced mitochondrial respiration. Radioresistant cells also demonstrated metabolic plasticity, efficiently switching between the glycolysis and oxidative phosphorylation energy metabolism pathways, which were accompanied by enhanced clonogenic survival. This data was supported in vivo, in pre-treatment OAC tumour tissue. Tumour ATP5B expression, a marker of oxidative phosphorylation, was significantly increased in patients who subsequently had a poor pathological response to neoadjuvant CRT. This suggests for the first time, a role for specific mitochondrial alterations and metabolic remodelling in the radioresistance of OAC.

  5. Altered mitochondrial function and energy metabolism is associated with a radioresistant phenotype in oesophageal adenocarcinoma.

    Directory of Open Access Journals (Sweden)

    Niamh Lynam-Lennon

    Full Text Available Neoadjuvant chemoradiation therapy (CRT is increasingly the standard of care for locally advanced oesophageal cancer. A complete pathological response to CRT is associated with a favourable outcome. Radiation therapy is important for local tumour control, however, radioresistance remains a substantial clinical problem. We hypothesise that alterations in mitochondrial function and energy metabolism are involved in the radioresistance of oesophageal adenocarcinoma (OAC. To investigate this, we used an established isogenic cell line model of radioresistant OAC. Radioresistant cells (OE33 R demonstrated significantly increased levels of random mitochondrial mutations, which were coupled with alterations in mitochondrial function, size, morphology and gene expression, supporting a role for mitochondrial dysfunction in the radioresistance of this model. OE33 R cells also demonstrated altered bioenergetics, demonstrating significantly increased intracellular ATP levels, which was attributed to enhanced mitochondrial respiration. Radioresistant cells also demonstrated metabolic plasticity, efficiently switching between the glycolysis and oxidative phosphorylation energy metabolism pathways, which were accompanied by enhanced clonogenic survival. This data was supported in vivo, in pre-treatment OAC tumour tissue. Tumour ATP5B expression, a marker of oxidative phosphorylation, was significantly increased in patients who subsequently had a poor pathological response to neoadjuvant CRT. This suggests for the first time, a role for specific mitochondrial alterations and metabolic remodelling in the radioresistance of OAC.

  6. Energy differences between density-functional-theory functional values for the near-exact and the Hartree-Fock densities by the line-integral method

    Science.gov (United States)

    Karasiev, V.; López-Boada, R.

    1998-09-01

    The line-integral method developed by van Leeuwen and Baerends [Phys. Rev. A 51, 170 (1995)] is applied to the calculation of the differences of correlation energy functional values ΔEDFTc=EDFTc[ρHF]- EDFTc[ρexact], where ρHF is the Hartree-Fock density and ρexact is the near-exact one (DFT is density-functional theory). From the Kohn-Sham wave functions yielding Hartree-Fock and the near-exact densities, the corresponding noninteracting kinetic energies and the exchange energies are calculated. An approximate relation between EDFTc[ρHF] and the conventional quantum chemistry correlation energy is presented, accurate to <=4μ hartree for the isoelectronic series of He, and Li, and for the Be atom.

  7. Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

    Science.gov (United States)

    Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

    2008-07-01

    We derive an analytic form of the Wang-Govind-Carter (WGC) [Wang , Phys. Rev. B 60, 16350 (1999)] kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.

  8. On the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function.

    Science.gov (United States)

    Li, Lin; Li, Chuan; Alexov, Emil

    2014-05-01

    Traditional implicit methods for modeling electrostatics in biomolecules use a two-dielectric approach: a biomolecule is assigned low dielectric constant while the water phase is considered as a high dielectric constant medium. However, such an approach treats the biomolecule-water interface as a sharp dielectric border between two homogeneous dielectric media and does not account for inhomogeneous dielectric properties of the macromolecule as well. Recently we reported a new development, a smooth Gaussian-based dielectric function which treats the entire system, the solute and the water phase, as inhomogeneous dielectric medium (J Chem Theory Comput. 2013 Apr 9; 9(4): 2126-2136.). Here we examine various aspects of the modeling of polar solvation energy in such inhomogeneous systems in terms of the solute-water boundary and the inhomogeneity of the solute in the absence of water surrounding. The smooth Gaussian-based dielectric function is implemented in the DelPhi finite-difference program, and therefore the sensitivity of the results with respect to the grid parameters is investigated, and it is shown that the calculated polar solvation energy is almost grid independent. Furthermore, the results are compared with the standard two-media model and it is demonstrated that on average, the standard method overestimates the magnitude of the polar solvation energy by a factor 2.5. Lastly, the possibility of the solute to have local dielectric constant larger than of a bulk water is investigated in a benchmarking test against experimentally determined set of pKa's and it is speculated that side chain rearrangements could result in local dielectric constant larger than 80.

  9. Pharmacologic activation of estrogen receptor β increases mitochondrial function, energy expenditure, and brown adipose tissue.

    Science.gov (United States)

    Ponnusamy, Suriyan; Tran, Quynh T; Harvey, Innocence; Smallwood, Heather S; Thiyagarajan, Thirumagal; Banerjee, Souvik; Johnson, Daniel L; Dalton, James T; Sullivan, Ryan D; Miller, Duane D; Bridges, Dave; Narayanan, Ramesh

    2017-01-01

    Most satiety-inducing obesity therapeutics, despite modest efficacy, have safety concerns that underscore the need for effective peripherally acting drugs. An attractive therapeutic approach for obesity is to optimize/maximize energy expenditure by increasing energy-utilizing thermogenic brown adipose tissue. We used in vivo and in vitro models to determine the role of estrogen receptor β (ER-β) and its ligands on adipose biology. RNA sequencing and metabolomics were used to determine the mechanism of action of ER-β and its ligands. Estrogen receptor β (ER-β) and its selective ligand reprogrammed preadipocytes and precursor stem cells into brown adipose tissue and increased mitochondrial respiration. An ER-β-selective ligand increased markers of tricarboxylic acid-dependent and -independent energy biogenesis and oxygen consumption in mice without a concomitant increase in physical activity or food consumption, all culminating in significantly reduced weight gain and adiposity. The antiobesity effects of ER-β ligand were not observed in ER-β-knockout mice. Serum metabolite profiles of adult lean and juvenile mice were comparable, while that of adult obese mice was distinct, indicating a possible impact of obesity on age-dependent metabolism. This phenotype was partially reversed by ER-β-selective ligand. These data highlight a new role for ER-β in adipose biology and its potential to be a safer alternative peripheral therapeutic target for obesity.-Ponnusamy, S., Tran, Q. T., Harvey, I., Smallwood, H. S., Thiyagarajan, T., Banerjee, S., Johnson, D. L., Dalton, J. T., Sullivan, R. D., Miller, D. D., Bridges, D., Narayanan, R. Pharmacologic activation of estrogen receptor β increases mitochondrial function, energy expenditure, and brown adipose tissue. © FASEB.

  10. Characterization of anisotropic elastic properties of the arteries by exponential and polynomial strain energy functions.

    Science.gov (United States)

    Hudetz, A G; Monos, E

    1981-01-01

    Three-dimensional quasi-static mechanical measurements were carried out on cylindrical segments of the dog carotid and iliac arteries for determination of the passive anisotropic elastic properties of the vessel wall. On the basis of passive characteristics of outer diameter vs. intraluminal pressure, and axial extending force vs. intraluminal pressure, picked up at various fixed initial vascular length values, the incremental Young moduli and poisson ratios of the vessel wall were calculated in the 0--33 kPa (0--250 mm Hg) pressure range. The strain energy function of the arteries was approximated by polynomial and exponential models. We found that an exponential energy function with 4-parameters gives more accurate results than the 7- or 12-parameter polynomial functions. According to the results the axial modulus reaches higher values than the tangential and radial moduli at a low tangential stretch level, while at high tangential stretch the tangential modulus is the highest in both carotid and iliac arteries. After elevation of the initial tangential stretch the increase in the tangential modulus is the most pronounced, while the values of radial and axial moduli increased less. A change in the initial axial stretch influences the axial and radial moduli to a similar extent, but has no substantial effect on the value of the tangential modulus. The values of corresponding poisson ratios depend in a similar way on the initial deformation state. The different behaviour of the two Poisson ratios characterizing the mechanical coupling between tangential and axial directions, indicates that the structural coupling between the two main directions is asymmetrical. It is assumed that this property of the passive vascular structure can be explained by the network arrangement of collagen fibres in the vessel wall.

  11. Functional Single-walled Carbon Nanotube Electrodes for Solar Energy Conversion

    Science.gov (United States)

    Blackburn, Jeffrey

    2010-03-01

    In this presentation, we discuss our progress in producing high surface area electrodes from single-walled carbon nanotubes (SWNTs) and the utilization of these electrodes in solar energy conversion devices. SWNTs have several fundamental properties that make them attractive for functional electrodes, including high electron and hole mobilities, a tunable work function with an energy range relevant to many photovoltaic devices, and optical transitions in the visible and near infrared that may be useful for solar driven photochemical reactions. Additionally, they possess numerous properties amenable to practical, scalable, and economic electrode deposition including abundant source material, a natural disposition for solution processing, and high surface area and flexibility. All of these features make them extremely attractive for replacing conventional electrodes, such as tin-doped indium oxide (ITO), which suffer from questionable world supply, high temperature/low pressure deposition requirements, and brittleness. We will present our development of a versatile and scalable ultrasonic spray process for producing SWNT electrodes with high transparency, high conductivity, and very low surface roughness. This method can be adapted for aqueous and organic solvents, allowing SWNT electrodes to be sprayed on a variety of different substrates, including directly on photovoltaic devices. The performance of PV devices incorporating our electrodes is nearly equivalent to devices incorporating traditional transparent conducting oxides. Finally, we demonstrate that this method can be extended to the production of a variety of different functional SWNT electrodes, including bio-hybrid electrodes for the production of hydrogen fuel. These electrodes achieve electrolytic current densities close to that of platinum at a fraction of the cost. We will discuss devices incorporating bulk SWNTs as well as SWNTs enriched in specific electronic structures.

  12. Graphene nanoplatelets with selectively functionalized edges as electrode material for electrochemical energy storage.

    Science.gov (United States)

    Bhattacharjya, Dhrubajyoti; Jeon, In-Yup; Park, Hyean-Yeol; Panja, Tandra; Baek, Jong-Beom; Yu, Jong-Sung

    2015-05-26

    In recent years, graphene-based materials have been in the forefront as electrode material for electrochemical energy generation and storage. Despite this prevalent interest, synthesis procedures have not attained three important efficiency requirements, that is, cost, energy, and eco-friendliness. In this regard, in the present work, graphene nanoplatelets with selectively functionalized edges (XGnPs) are prepared through a simple, eco-friendly and efficient method, which involves ball milling of graphite in the presence of hydrogen (H2), bromine (Br2), and iodine (I2). The resultant HGnP, BrGnP, and IGnP reveal significant exfoliation of graphite layers, as evidenced by high BET surface area of 414, 595, and 772 m(2) g(-1), respectively, in addition to incorporation of H, Br, and I along with other oxygen-containing functional groups at the graphitic edges. The BrGnP and IGnP are also found to contain 4.12 and 2.20 at % of Br and I, respectively in the graphene framework. When tested as supercapacitor electrode, all XGnPs show excellent electrochemical performance in terms of specific capacitance and durability at high current density and long-term operation. Among XGnPs, IGnP delivers superior performance of 172 F g(-1) at 1 A g(-1) compared with 150 F g(-1) for BrGnP and 75 F g(-1) for HGnP because the large surface area and high surface functionality in the IGnP give rise to the outstanding capacitive performance. Moreover, all XGnPs show excellent retention of capacitance at high current density of 10 A g(-1) and for long-term operation up to 1000 charge-discharge cycles.

  13. Beam-energy dependence of charge balance functions from Au + Au collisions at energies available at the BNL Relativistic Heavy Ion Collider

    Science.gov (United States)

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; Aggarwal, M. M.; Ahammed, Z.; Alekseev, I.; Alford, J.; Aparin, A.; Arkhipkin, D.; Aschenauer, E. C.; Averichev, G. S.; Banerjee, A.; Bellwied, R.; Bhasin, A.; Bhati, A. K.; Bhattarai, P.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Bordyuzhin, I. G.; Bouchet, J.; Brandin, A. V.; Bunzarov, I.; Burton, T. P.; Butterworth, J.; Caines, H.; Calderón de la Barca Sánchez, M.; Campbell, J. M.; Cebra, D.; Cervantes, M. C.; Chakaberia, I.; Chaloupka, P.; Chang, Z.; Chattopadhyay, S.; Chen, J. H.; Chen, H. F.; Cheng, J.; Cherney, M.; Christie, W.; Codrington, M. J. M.; Contin, G.; Crawford, H. J.; Cui, X.; Das, S.; De Silva, L. C.; Debbe, R. R.; Dedovich, T. G.; Deng, J.; Derevschikov, A. A.; Derradi de Souza, R.; di Ruzza, B.; Didenko, L.; Dilks, C.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Du, C. M.; Dunkelberger, L. E.; Dunlop, J. C.; Efimov, L. G.; Engelage, J.; Eppley, G.; Esha, R.; Evdokimov, O.; Eyser, O.; Fatemi, R.; Fazio, S.; Federic, P.; Fedorisin, J.; Feng, Filip, P.; Fisyak, Y.; Flores, C. E.; Gagliardi, C. A.; Garand, D.; Geurts, F.; Gibson, A.; Girard, M.; Greiner, L.; Grosnick, D.; Gunarathne, D. S.; Guo, Y.; Gupta, A.; Gupta, S.; Guryn, W.; Hamad, A.; Hamed, A.; Han, L.-X.; Haque, R.; Harris, J. W.; Heppelmann, S.; Hirsch, A.; Hoffmann, G. W.; Hofman, D. J.; Horvat, S.; Huang, B.; Huang, X.; Huang, H. Z.; Huck, P.; Humanic, T. J.; Igo, G.; Jacobs, W. W.; Jang, H.; Judd, E. G.; Kabana, S.; Kalinkin, D.; Kang, K.; Kauder, K.; Ke, H. W.; Keane, D.; Kechechyan, A.; Khan, Z. H.; Kikola, D. P.; Kisel, I.; Kisiel, A.; Klein, S. R.; Koetke, D. D.; Kollegger, T.; Kosarzewski, L. K.; Kotchenda, L.; Kraishan, A. F.; Kravtsov, P.; Krueger, K.; Kulakov, I.; Kumar, L.; Kycia, R. A.; Lamont, M. A. C.; Landgraf, J. M.; Landry, K. D.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, J. H.; Li, Z. M.; Li, X.; Li, W.; Li, Y.; Li, X.; Li, C.; Lisa, M. A.; Liu, F.; Ljubicic, T.; Llope, W. J.; Lomnitz, M.; Longacre, R. S.; Luo, X.; Ma, G. L.; Ma, R. M.; Ma, Y. G.; Magdy, N.; Mahapatra, D. P.; Majka, R.; Manion, A.; Margetis, S.; Markert, C.; Masui, H.; Matis, H. S.; McDonald, D.; Minaev, N. G.; Mioduszewski, S.; Mohanty, B.; Mondal, M. M.; Morozov, D. A.; Mustafa, M. K.; Nandi, B. K.; Nasim, Md.; Nayak, T. K.; Nigmatkulov, G.; Nogach, L. V.; Noh, S. Y.; Novak, J.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Oh, K.; Okorokov, V.; Olvitt, D. L.; Page, B. S.; Pan, Y. X.; Pandit, Y.; Panebratsev, Y.; Pawlak, T.; Pawlik, B.; Pei, H.; Perkins, C.; Pile, P.; Planinic, M.; Pluta, J.; Poljak, N.; Poniatowska, K.; Porter, J.; Poskanzer, A. M.; Pruthi, N. K.; Przybycien, M.; Putschke, J.; Qiu, H.; Quintero, A.; Ramachandran, S.; Raniwala, R.; Raniwala, S.; Ray, R. L.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Roy, A.; Ruan, L.; Rusnak, J.; Rusnakova, O.; Sahoo, N. R.; Sahu, P. K.; Sakrejda, I.; Salur, S.; Sandacz, A.; Sandweiss, J.; Sarkar, A.; Schambach, J.; Scharenberg, R. P.; Schmah, A. M.; Schmidke, W. B.; Schmitz, N.; Seger, J.; Seyboth, P.; Shah, N.; Shahaliev, E.; Shanmuganathan, P. V.; Shao, M.; Sharma, B.; Shen, W. Q.; Shi, S. S.; Shou, Q. Y.; Sichtermann, E. P.; Simko, M.; Skoby, M. J.; Smirnov, N.; Smirnov, D.; Solanki, D.; Song, L.; Sorensen, P.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Stock, R.; Strikhanov, M.; Stringfellow, B.; Sumbera, M.; Summa, B. J.; Sun, X. M.; Sun, Z.; Sun, Y.; Sun, X.; Surrow, B.; Svirida, D. N.; Szelezniak, M. A.; Takahashi, J.; Tang, Z.; Tang, A. H.; Tarnowsky, T.; Tawfik, A. N.; Thomas, J. H.; Timmins, A. R.; Tlusty, D.; Tokarev, M.; Trentalange, S.; Tribble, R. E.; Tribedy, P.; Tripathy, S. K.; Trzeciak, B. A.; Tsai, O. D.; Turnau, J.; Ullrich, T.; Underwood, D. G.; Upsal, I.; Van Buren, G.; van Nieuwenhuizen, G.; Vandenbroucke, M.; Varma, R.; Vasconcelos, G. M. S.; Vasiliev, A. N.; Vertesi, R.; Videbæk, F.; Viyogi, Y. P.; Vokal, S.; Voloshin, S. A.; Vossen, A.; Wang, J. S.; Wang, X. L.; Wang, Y.; Wang, H.; Wang, F.; Wang, G.; Webb, G.; Webb, J. C.; Wen, L.; Westfall, G. D.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y. F.; Xiao, Z.; Xie, W.; Xin, K.; Xu, N.; Xu, Z.; Xu, H.; Xu, Y.; Xu, Q. H.; Yan, W.; Yang, Y.; Yang, C.; Yang, Y.; Ye, Z.; Yepes, P.; Yi, L.; Yip, K.; Yoo, I.-K.; Yu, N.; Zbroszczyk, H.; Zha, W.; Zhang, X. P.; Zhang, Z. P.; Zhang, J. B.; Zhang, J. L.; Zhang, Y.; Zhang, S.; Zhao, F.; Zhao, J.; Zhong, C.; Zhu, Y. H.; Zhu, X.; Zoulkarneeva, Y.; Zyzak, M.; STAR Collaboration

    2016-08-01

    Balance functions have been measured in terms of relative pseudorapidity (Δ η ) for charged particle pairs at the BNL Relativistic Heavy Ion Collider from Au + Au collisions at √{sNN}=7.7 GeV to 200 GeV using the STAR detector. These results are compared with balance functions measured at the CERN Large Hadron Collider from Pb + Pb collisions at √{sNN}=2.76 TeV by the ALICE Collaboration. The width of the balance function decreases as the collisions become more central and as the beam energy is increased. In contrast, the widths of the balance functions calculated using shuffled events show little dependence on centrality or beam energy and are larger than the observed widths. Balance function widths calculated using events generated by UrQMD are wider than the measured widths in central collisions and show little centrality dependence. The measured widths of the balance functions in central collisions are consistent with the delayed hadronization of a deconfined quark gluon plasma (QGP). The narrowing of the balance function in central collisions at √{sNN}=7.7 GeV implies that a QGP is still being created at this relatively low energy.

  14. Synthesis and application of functional branched macromolecules: From site isolation and energy harvesting to catalysis

    Science.gov (United States)

    Hecht, Stefan

    The symbiosis of our understanding of structure property relationships in many biological macromolecules and our increased ability to prepare large synthetic macromolecules with exquisite structural precision has generated a new area of research where chemistry and materials science join with biology. For example, numerous biological systems utilize the concept of site isolation whereby an active center or catalytic site is encapsulated, frequently within a protein, to afford properties that would not be encountered in the bulk state. The ability of a dendritic shell to encapsulate functional core moieties and to create specific site-isolated nanoenvironments, thereby affecting molecular properties, not only mimics natural systems but affords novel materials with unique characteristics. Furthermore, introduction of donor chromophores at periphery of dendrimers having a central acceptor dye enables spatial and spectral energy concentration at the core. Continuing the effort towards designing bio-inspired macromolecules, this dissertation describes the use of different polymer architectures to encapsulate active sites that have either photophysical, photochemical, or catalytic functions and the evaluation of site isolation using a variety of different techniques. While the first part is mainly concerned with different synthetic approaches towards site isolation of porphyrin moieties, the second part describes the design of light-driven catalytic systems incorporating both light harvesting and energy conversion. The fundamental knowledge that can be gleaned from such investigations has implications that range from the preliminary design of artificial enzymes to the construction of molecular-scale devices. After an overview of dendritically encapsulated functions (Chapter 1) and a brief account of a novel synthetic approach to benzene core dendrimers (Chapter 2), site isolation of porphyrin moieties within dendrimers, their linear structural isomers, and branched star

  15. Dye-sensitized solar cell with energy storage function through PVDF/ZnO nanocomposite counter electrode.

    Science.gov (United States)

    Zhang, Xi; Huang, Xuezhen; Li, Chensha; Jiang, Hongrui

    2013-08-14

    Dye-sensitized solar cells with an energy storage function are demonstrated by modifying its counter electrode with a poly (vinylidene fluoride)/ZnO nanowire array composite. This simplex device could still function as an ordinary solar cell with a steady photocurrent output even after being fully charged. An energy storage density of 2.14 C g(-1) is achieved, while simultaneously a 3.70% photo-to-electric conversion efficiency is maintained.

  16. The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set

    NARCIS (Netherlands)

    Kadantsev, Eugene S.; Klooster, Rob; De Boeij, Paul L.; Ziegler, Tom

    2007-01-01

    Analytic energy gradients with respect to atomic coordinates for systems with translational invariance are formulated within the framework of Kohn-Sham Density Functional Theory. The energy gradients are implemented in the BAND program for periodic DFT calculations which directly employs a Bloch bas

  17. Energy and Protein Intake and Its Relationship with Pulmonary Function in Chronic Obstructive Pulmonary Disease (COPD Patients

    Directory of Open Access Journals (Sweden)

    Leila Yazdanpanah

    2010-12-01

    Full Text Available Chronic Obstructive Pulmonary Disease (COPD is a public health problem worldwide. Increased energy and protein needs, decreased energy and protein intake are common in COPD patients. Adequate intake is essential to improve pulmonary function and immune system, prevention of weight loss and maintaining muscle mass and strength. Assessment of energy and protein intake and its relationship with pulmonary function in COPD patients was performed in this study. The study group included 63 COPD patients. For all subjects, evaluation of energy and protein intake by Food Frequency Questionnaire (FFQ and 24-hour recall, spirometry for measuring pulmonary function and determining disease severity were performed. The subjects were divided into three groups based on disease severity according to the Global Initiative for Chronic Obstructive Lung Disease (GOLD stages. Relationship between energy and protein intake with pulmonary function was assessed. Energy and protein intake were lower than the calculated energy and protein demand for all groups. Significant relationship was found between the amount of protein intake extrapolated from food frequency questionnaire with Forced Vital Capacity (FVC (r=0.2, P=0.02 and Vital Capacity (VC (r=0.3, P=0.008. The results of the study suggest that accurate evaluation of protein and energy intake and requirements should be included in the goals of medical treatment of COPD patients.

  18. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L.; Perdew, John P.

    2016-06-13

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  19. 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.

  20. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

    Science.gov (United States)

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L.; Perdew, John P.

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  1. Energy

    Science.gov (United States)

    2003-01-01

    Canada, Britain, and Spain. We found that the energy industry is not in crisis ; however, U.S. government policies, laws, dollars, and even public...CEIMAT (Centro de Investagaciones Energeticas , Medioambeintales y Tecnologicas) Research and development Page 3 of 28ENERGY 8/10/04http://www.ndu.edu...meet an emerging national crisis (war), emergency (natural disaster), or major impact event (Y2K). Certain resources are generally critical to the

  2. A comparison of global optimization algorithms with standard benchmark functions and real-world applications using Energy Plus

    Energy Technology Data Exchange (ETDEWEB)

    Kamph, Jerome Henri; Robinson, Darren; Wetter, Michael

    2009-09-01

    There is an increasing interest in the use of computer algorithms to identify combinations of parameters which optimise the energy performance of buildings. For such problems, the objective function can be multi-modal and needs to be approximated numerically using building energy simulation programs. As these programs contain iterative solution algorithms, they introduce discontinuities in the numerical approximation to the objective function. Metaheuristics often work well for such problems, but their convergence to a global optimum cannot be established formally. Moreover, different algorithms tend to be suited to particular classes of optimization problems. To shed light on this issue we compared the performance of two metaheuristics, the hybrid CMA-ES/HDE and the hybrid PSO/HJ, in minimizing standard benchmark functions and real-world building energy optimization problems of varying complexity. From this we find that the CMA-ES/HDE performs well on more complex objective functions, but that the PSO/HJ more consistently identifies the global minimum for simpler objective functions. Both identified similar values in the objective functions arising from energy simulations, but with different combinations of model parameters. This may suggest that the objective function is multi-modal. The algorithms also correctly identified some non-intuitive parameter combinations that were caused by a simplified control sequence of the building energy system that does not represent actual practice, further reinforcing their utility.

  3. A two-scale second-order moment two-phase turbulence model for simulating dense gas-particle flows

    Institute of Scientific and Technical Information of China (English)

    Zhuoxiong Zeng; Lixing Zhou; Jian Zhang; Keren Wang

    2005-01-01

    A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concepts of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision and through a unified treatment of these two kinds of fluctuations. The proposed model is used to simulate gas-particle flows in a channel and in a downer. Simulation results are in agreement with the experimental results reported in references and are near the results obtained using the single-scale second-order moment two-phase turbulence model superposed with a particle collision model (USM-θ model)in most regions.

  4. EFFECT OF EMPIRICAL COEFFICIENTS ON SIMULATION IN TWO-SCALE SECOND-ORDER MOMENT PARTICLE-PHASE TURBULENCE MODEL

    Institute of Scientific and Technical Information of China (English)

    HU Chun-bo; ZENG Zhuo-xiong

    2006-01-01

    A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concept of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision. The proposed model is used to simulate gas-particle downer reactor flows. The computationsl results of both particle volume fraction and mean velocity are in agreement with the experimental results. After analyzing effects of empirical coefficient on prediction results, we can come to a conclusion that, inside the limit range of empirical coefficient, the predictions do not reveal a large sensitivity to the empirical coefficient in the downer reactor, but a relatively great change of the constants has important effect on the prediction.

  5. Item-response-theory analysis of two scales for self-efficacy for exercise behavior in people with arthritis.

    Science.gov (United States)

    Mielenz, Thelma J; Edwards, Michael C; Callahan, Leigh F

    2011-07-01

    Benefits of physical activity for those with arthritis are clear, yet physical activity is difficult to initiate and maintain. Self-efficacy is a key modifiable psychosocial determinant of physical activity. This study examined two scales for self-efficacy for exercise behavior (SEEB) to identify their strengths and weaknesses using item response theory (IRT) from community-based randomized controlled trials of physical activity programs in adults with arthritis. The 2 SEEB scales included the 9-item scale by Resnick developed with older adults and the 5-item scale by Marcus developed with employed adults. All IRT analyses were conducted using the graded-response model. IRT assumptions were assessed using both exploratory and confirmatory factor analysis. The IRT analyses indicated that these scales are precise and reliable measures for identifying people with arthritis and low SEEB. The Resnick SEEB scale is slightly more precise at lower levels of self-efficacy in older adults with arthritis.

  6. Fast adaptive principal component extraction based on a generalized energy function

    Institute of Scientific and Technical Information of China (English)

    欧阳缮; 保铮; 廖桂生

    2003-01-01

    By introducing an arbitrary diagonal matrix, a generalized energy function (GEF) is proposed for searching for the optimum weights of a two layer linear neural network. From the GEF, we derive a recur- sive least squares (RLS) algorithm to extract in parallel multiple principal components of the input covari-ance matrix without designing an asymmetrical circuit. The local stability of the GEF algorithm at the equilibrium is analytically verified. Simulation resultsshow that the GEF algorithm for parallel multiple principal components extraction exhibits the fast convergence and has the improved robustness resis- tance tothe eigenvalue spread of the input covariance matrix as compared to the well-known lateral inhi- bition model (APEX) and least mean square error reconstruction(LMSER) algorithms.

  7. Heavy-ion fusion and scattering with Skyrme energy density functional

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In our recent studies,an empirical barrier distribution was proposed for a unified description of the fusion cross sections of light and medium-heavy fusion systems,the capture cross sections of the reactions leading to superheavy nuclei,and the large-angle quasi-elastic scattering cross sections based on the Skyrme energy-density functional approach.In this paper,we first give a brief review of these results.Then,by examining the barrier distributions in detail,we find that the fusion cross sections depend more strongly on the shape of the left side of the barrier distribution while the quasi-elastic scattering cross sections depend more strongly on the right side.Furthermore,by combining these studies and the HIVAP calculations for the survival probability,the formation probability of the compound nucleus is deduced from the measured evaporation residue cross sections for "cold" and "hot" fusion reactions.

  8. Nonlocal energy density functionals for pairing and beyond-mean-field calculations

    CERN Document Server

    Bennaceur, K; Dobaczewski, J; Dobaczewski, P; Kortelainen, M; Raimondi, F

    2016-01-01

    We propose to use two-body regularized finite-range pseudopotential to generate nuclear energy density functional (EDF) in both particle-hole and particle-particle channels, which makes it free from self-interaction and self-pairing, and also free from singularities when used beyond mean field. We derive a sequence of pseudopotentials regularized up to next-to-leading order (NLO) and next-to-next-to-leading order (N2LO), which fairly well describe infinite-nuclear-matter properties and finite open-shell paired and/or deformed nuclei. Since pure two-body pseudopotentials cannot generate sufficiently large effective mass, the obtained solutions constitute a preliminary step towards future implementations, which will include, e.g., EDF terms generated by three-body pseudopotentials.

  9. Turbulent magnetic energy spectrum and the cancellation function of solar photospheric magnetic fields

    CERN Document Server

    Marschalkó, G

    2014-01-01

    A simple analytical relation of form {\\alpha} = 2 {\\kappa} -1 between the magnetic energy spectral exponent {\\alpha} of the turbulent magnetic field in the solar photosphere and its magnetic flux cancellation exponent {\\kappa}, valid under certain restrictive assumptions, is tested and extended outside its range of validity in a series of Monte Carlo simulations. In these numerical tests artificial "magnetograms" are constructed in 1D and 2D by superposing a discrete set of Fourier modes of the magnetic field distribution with amplitudes following a power law spectrum and measuring the cancellation function on these simulated magnetograms. Our results confirm the validity of the analytical relation and extend it to the domain {\\alpha} 0 as {\\alpha} ---> - infinity. The observationally derived upper limit of 0.38 on {\\kappa} implies {\\alpha} < -0.24 in the granular size range, apparently at odds with a small scale dynamo driven in the inertial range.

  10. Petroleum hydrocarbon persistence following the Deepwater Horizon oil spill as a function of shoreline energy.

    Science.gov (United States)

    Evans, Meredith; Liu, Jiqing; Bacosa, Hernando; Rosenheim, Brad E; Liu, Zhanfei

    2017-02-15

    An important aspect of oil spill science is understanding how the compounds within spilled oil, especially toxic components, change with weathering. In this study we follow the evolution of petroleum hydrocarbons, including n-alkanes, polycyclic aromatic hydrocarbons (PAHs) and alkylated PAHs, on a Louisiana beach and salt marsh for three years following the Deepwater Horizon spill. Relative to source oil, we report overall depletion of low molecular weight n-alkanes and PAHs in all locations with time. The magnitude of depletion, however, depends on the sampling location, whereby sites with highest wave energy have highest compound depletion. Oiled sediment from an enclosed bay shows high enrichment of high molecular weight PAHs relative to 17α(H),21β(H)-hopane, suggesting the contribution from sources other than the Deepwater Horizon spill, such as fossil fuel burning. This insight into hydrocarbon persistence as a function of hydrography and hydrocarbon source can inform policy and response for future spills.

  11. Low energy cooling of the White Tower, functioning as a contemporary museum

    Energy Technology Data Exchange (ETDEWEB)

    Papadopoulos, A.M.; Avgelis, A.; Anastaselos, D. [Laboratory of Heat Transfer and Environmental Engineering, Department of Mechanical Engineering, School of Engineering, Aristotle University of Thessaloniki, Thessaloniki (Greece)

    2008-07-01

    Historical buildings are of significance not only because they preserve the cultural heritage of nations but also because of their representative character. However, as buildings they not necessarily provide satisfactory comfort and health conditions, despite the fact that they can be high-energy consumers. The Museum of Byzantine Culture in Thessaloniki has decided to convert the White Tower, a six-floor fortress dating back to the 15th century, into a contemporary city museum with means of audiovisual, virtual and information technologies. A study has been carried out in 2005-2006 to determine the possibilities, given the restrictions applying, to implement measures in order to establish and maintain satisfactory thermal comfort and indoor air quality conditions in the White Tower, whilst ensuring its unobstructed function as a contemporary city museum. The measurements and simulations carried out, together with the resulting suggested interventions are discussed in this paper. (author)

  12. Departure from equilibrium of the quasiparticle distribution functions in high-energy nuclear collisions

    Science.gov (United States)

    Chakraborty, P.; Kapusta, J. I.

    2017-01-01

    In simulations of high energy heavy ion collisions that employ viscous hydrodynamics, single particle distributions are distorted from their thermal equilibrium form due to gradients in the flow velocity. These are closely related to the formulas for the shear and bulk viscosities in the quasiparticle approximation. Distorted single particle distributions are now commonly used to calculate the emission of photons and dilepton pairs, and in the late stage to calculate the conversion of a continuous fluid to individual particles. We show how distortions of the single particle distribution functions due to both shear and bulk viscous effects can be done rigorously in the quasiparticle approximation and illustrate it with the linear σ model at finite temperature.

  13. Multidimensionally constrained covariant density functional theories—nuclear shapes and potential energy surfaces

    Science.gov (United States)

    Zhou, Shan-Gui

    2016-06-01

    The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES’s) and fission barriers. In order to describe microscopically and self-consistently nuclear shapes and PES’s with as many shape degrees of freedom as possible included, we developed multidimensionally constrained covariant density functional theories (MDC-CDFTs). In MDC-CDFTs, the axial symmetry and the reflection symmetry are both broken and all deformations characterized by {β }λ μ with even μ are considered. We have used the MDC-CDFTs to study PES’s and fission barriers of actinides, the non-axial octupole Y 32 correlations in N = 150 isotones and shapes of hypernuclei. In this Review we will give briefly the formalism of MDC-CDFTs and present the applications to normal nuclei.

  14. A unified perspective on robot control - The energy Lyapunov function approach

    Science.gov (United States)

    Wen, John T.

    1990-01-01

    A unified framework for the stability analysis of robot tracking control is presented. By using an energy-motivated Lyapunov function candidate, the closed-loop stability is shown for a large family of control laws sharing a common structure of proportional and derivative feedback and a model-based feedforward. The feedforward can be zero, partial or complete linearized dynamics, partial or complete nonlinear dynamics, or linearized or nonlinear dynamics with parameter adaptation. As result, the dichotomous approaches to the robot control problem based on the open-loop linearization and nonlinear Lyapunov analysis are both included in this treatment. Furthermore, quantitative estimates of the trade-offs between different schemes in terms of the tracking performance, steady state error, domain of convergence, realtime computation load and required a prior model information are derived.

  15. Regulation of energy metabolism by the extracytoplasmic function (ECF σ factors of Arcobacter butzleri.

    Directory of Open Access Journals (Sweden)

    Irati Martinez-Malaxetxebarria

    Full Text Available The extracytoplasmic function (ECF σ factors are fundamental for bacterial adaptation to distinct environments and for survival under different stress conditions. The emerging pathogen Arcobacter butzleri possesses seven putative pairs of σ/anti-σ factors belonging to the ECF family. Here, we report the identification of the genes regulated by five out of the seven A. butzleri ECF σ factors. Three of the ECF σ factors play an apparent role in transport, energy generation and the maintenance of redox balance. Several genes like the nap, sox and tct genes are regulated by more than one ECF σ factor, indicating that the A. butzleri ECF σ factors form a network of overlapping regulons. In contrast to other eubacteria, these A. butzleri ECF regulons appear to primarily regulate responses to changing environments in order to meet metabolic needs instead of an obvious role in stress adaptation.

  16. Multidimensionally-constrained covariant density functional theories --- nuclear shapes and potential energy surfaces

    CERN Document Server

    Zhou, Shan-Gui

    2016-01-01

    The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe microscopically and self-consistently nuclear shapes and PES's with as many shape degrees of freedom as possible included, we developed multidimensionally-constrained covariant density functional theories (MDC-CDFTs). In MDC-CDFTs, the axial symmetry and the reflection symmetry are both broken and all deformations characterized by $\\beta_{\\lambda\\mu}$ with even $\\mu$ are considered. We have used the MDC-CDFTs to study PES's and fission barriers of actinides, the non-axial octupole $Y_{32}$ correlations in $N = 150$ isotones and shapes of hypernuclei. In this Review we will give briefly the formalism of MDC-CDFTs and present the applications to normal nuclei.

  17. Energetics of the AK13 Semi-Local Kohn-Sham Exchange Energy Functional

    CERN Document Server

    Lindmaa, A

    2016-01-01

    The recent non-empirical semi-local exchange functional of Armiento and K\\"ummel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theory. The AK13 potential behaves analogously with the discontinuous jump associated with the derivative discontinuity at integer particle numbers. Recent works have established that AK13 gives a qualitatively improved orbital description compared to other semi-local methods, and reproduces a band structure closer to higher-order theory. However, its energies and energetics are inaccurate. The present work further investigates the deficiency in energetics. In addition to AK13 results, we find that applying the local-density approximation (LDA) non-self-consistently on the converged AK13 density gives very reasonable energetics with equilibrium lattice constants and bulk moduli well described across 14 systems. We also confirm that the attractive orbital features of AK13 are retained even after full structural relaxation. Hence, the de...

  18. Environmental dependence of the galaxy stellar mass function in the Dark Energy Survey Science Verification Data

    Science.gov (United States)

    Etherington, J.; Thomas, D.; Maraston, C.; Sevilla-Noarbe, I.; Bechtol, K.; Pforr, J.; Pellegrini, P.; Gschwend, J.; Carnero Rosell, A.; Maia, M. A. G.; da Costa, L. N.; Benoit-Lévy, A.; Swanson, M. E. C.; Hartley, W. G.; Abbott, T. M. C.; Abdalla, F. B.; Allam, S.; Bernstein, R. A.; Bertin, E.; Brooks, D.; Buckley-Geer, E.; Carrasco Kind, M.; Carretero, J.; Castander, F. J.; Crocce, M.; Cunha, C. E.; Desai, S.; Doel, P.; Eifler, T. F.; Evrard, A. E.; Fausti Neto, A.; Finley, D. A.; Flaugher, B.; Fosalba, P.; Frieman, J.; Gerdes, D. W.; Gruen, D.; Gruendl, R. A.; Gutierrez, G.; Honscheid, K.; James, D. J.; Kuehn, K.; Kuropatkin, N.; Lahav, O.; Lima, M.; Martini, P.; Melchior, P.; Miquel, R.; Mohr, J. J.; Nord, B.; Ogando, R.; Plazas, A. A.; Romer, A. K.; Rykoff, E. S.; Sanchez, E.; Scarpine, V.; Schubnell, M.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Tarle, G.; Vikram, V.; Walker, A. R.; Zhang, Y.

    2017-04-01

    Measurements of the galaxy stellar mass function are crucial to understand the formation of galaxies in the Universe. In a hierarchical clustering paradigm, it is plausible that there is a connection between the properties of galaxies and their environments. Evidence for environmental trends has been established in the local Universe. The Dark Energy Survey (DES) provides large photometric data sets that enable further investigation of the assembly of mass. In this study, we use ∼3.2 million galaxies from the (South Pole Telescope) SPT-East field in the DES science verification (SV) data set. From grizY photometry, we derive galaxy stellar masses and absolute magnitudes, and determine the errors on these properties using Monte Carlo simulations using the full photometric redshift probability distributions. We compute galaxy environments using a fixed conical aperture for a range of scales. We construct galaxy environment probability distribution functions and investigate the dependence of the environment errors on the aperture parameters. We compute the environment components of the galaxy stellar mass function for the redshift range 0.15 < z < 1.05. For z < 0.75, we find that the fraction of massive galaxies is larger in high-density environment than in low-density environments. We show that the low-density and high-density components converge with increasing redshift up to z ∼ 1.0 where the shapes of the mass function components are indistinguishable. Our study shows how high-density structures build up around massive galaxies through cosmic time.

  19. Concentration-dependent Sildenafil citrate (Viagra) effects on ROS production, energy status, and human sperm function.

    Science.gov (United States)

    Sousa, Maria Inês; Amaral, Sandra; Tavares, Renata Santos; Paiva, Carla; Ramalho-Santos, João

    2014-04-01

    Literature regarding the effects of sildenafil citrate on sperm function remains controversial. In the present study, we specifically wanted to determine if mitochondrial dysfunction, namely membrane potential, reactive oxygen species production, and changes in energy content, are involved in in vitro sildenafil-induced alterations of human sperm function. Sperm samples of healthy men were incubated in the presence of 0.03, 0.3, and 3 μM sildenafil citrate in a phosphate buffered saline (PBS)-based medium for 2, 3, 12, and 24 hours. Sperm motility and viability were evaluated and mitochondrial function, i.e., mitochondrial membrane potential and mitochondrial superoxide production were assessed using flow-cytometry. Additionally, adenosine triphosphate (ATP) levels were determined by high performance liquid chromatography (HPLC) analysis. Results show a decrease in sperm motility correlated with the level of mitochondria-generated superoxide, without a visible effect on mitochondrial membrane potential or viability upon exposure to sildenafil. The effect on both motility and superoxide production was higher for the intermediate concentration of sildenafil (0.3 µM) indicating that the in vitro effects of sildenafil on human sperm do not vary linearly with drug concentration. Adenosine triphosphate levels also decreased following sildenafil exposure, but this decrease was only detected after a decrease in motility was already evident. These results suggest that along with the level of ATP and mitochondrial function other factors are involved in the early sildenafil-mediated decline in sperm motility. However, the further decrease in ATP levels and increase in mitochondria-generated reactive oxygen species after 24 hours of exposure might further contribute towards declining sperm motility.

  20. The extended distributed microstructure model for gradient-driven transport: A two-scale model for bypassing effective parameters

    Science.gov (United States)

    Carr, E. J.; Perré, P.; Turner, I. W.

    2016-12-01

    Numerous problems involving gradient-driven transport processes-e.g., Fourier's and Darcy's law-in heterogeneous materials concern a physical domain that is much larger than the scale at which the coefficients vary spatially. To overcome the prohibitive computational cost associated with such problems, the well-established Distributed Microstructure Model (DMM) provides a two-scale description of the transport process that produces a computationally cheap approximation to the fine-scale solution. This is achieved via the introduction of sparsely distributed micro-cells that together resolve small patches of the fine-scale structure: a macroscopic equation with an effective coefficient describes the global transport and a microscopic equation governs the local transport within each micro-cell. In this paper, we propose a new formulation, the Extended Distributed Microstructure Model (EDMM), where the macroscopic flux is instead defined as the average of the microscopic fluxes within the micro-cells. This avoids the need for any effective parameters and more accurately accounts for a non-equilibrium field in the micro-cells. Another important contribution of the work is the presentation of a new and improved numerical scheme for performing the two-scale computations using control volume, Krylov subspace and parallel computing techniques. Numerical tests are carried out on two challenging test problems: heat conduction in a composite medium and unsaturated water flow in heterogeneous soils. The results indicate that while DMM is more efficient, EDMM is more accurate and is able to capture additional fine-scale features in the solution.

  1. Diffusive Particle Acceleration in Shocked, Viscous Accretion Disks: Green's Function Energy Distribution

    Science.gov (United States)

    Becker, Peter A.; Das, Santabrata; Le, Truong

    2011-12-01

    The acceleration of relativistic particles in a viscous accretion disk containing a standing shock is investigated as a possible explanation for the energetic outflows observed around radio-loud black holes. The energy/space distribution of the accelerated particles is computed by solving a transport equation that includes the effects of first-order Fermi acceleration, bulk advection, spatial diffusion, and particle escape. The velocity profile of the accreting gas is described using a model for shocked viscous disks recently developed by the authors, and the corresponding Green's function distribution for the accelerated particles in the disk and the outflow is obtained using a classical method based on eigenfunction analysis. The accretion-driven, diffusive shock acceleration scenario explored here is conceptually similar to the standard model for the acceleration of cosmic rays at supernova-driven shocks. However, in the disk application, the distribution of the accelerated particles is much harder than would be expected for a plane-parallel shock with the same compression ratio. Hence the disk environment plays a key role in enhancing the efficiency of the shock acceleration process. The presence of the shock helps to stabilize the disk by reducing the Bernoulli parameter, while channeling the excess binding energy into the escaping relativistic particles. In applications to M87 and Sgr A*, we find that the kinetic power in the jet is {\\sim}0.01\\,\\dot{M} c^2, and the outflowing relativistic particles have a mean energy ~300 times larger than that of the thermal gas in the disk at the shock radius. Our results suggest that a standing shock may be an essential ingredient in accretion onto underfed black holes, helping to resolve the long-standing problem of the stability of advection-dominated accretion disks.

  2. Energy dependent charge spread function in a dedicated synchrotron beam pnCCD detector

    Energy Technology Data Exchange (ETDEWEB)

    Yousef, Hazem

    2011-05-20

    A scan on the pixel edges is the method which is used to resolve the electron cloud size in the pixel array of the pnCCD detector. The EDR synchrotron radiation in BESSY is the source of the X-ray photons which are used in the scans. The radius of the electron cloud as a function of the impinging photon energy is analyzed. The angle of incidence of the X-ray beam is employed in the measurements. The measurements are validated by the numerical simulation models. The inclined X-ray track leads to distribute the electron clouds in a certain number of pixels according to the incident angle of the X-ray beam. The pixels detect different electron clouds according to their generation position in the detector bulk. A collimated X-ray beam of 12.14 keV is used in the measurements with 30 and 40 entrance angles. It is shown that the two factors that leads to expand the electron clouds namely the diffusion and the mutual electrostatic repulsion can be separated from the measured electron clouds. It is noticed as well that the influence of the mutual electrostatic repulsion dominates the cloud expansion over the diffusion process in the collection time of the detector. The perpendicular X-ray track leads to determine the average radius of the electron cloud per photon energy. The results show that the size of the electron clouds (RMS) in the energy range of [5.0-21.6] keV is smaller than the pixel size. (orig.)

  3. Functional features of TonB energy transduction systems of Acinetobacter baumannii.

    Science.gov (United States)

    Zimbler, Daniel L; Arivett, Brock A; Beckett, Amber C; Menke, Sharon M; Actis, Luis A

    2013-09-01

    Acinetobacter baumannii is an opportunistic pathogen that causes severe nosocomial infections. Strain ATCC 19606(T) utilizes the siderophore acinetobactin to acquire iron under iron-limiting conditions encountered in the host. Accordingly, the genome of this strain has three tonB genes encoding proteins for energy transduction functions needed for the active transport of nutrients, including iron, through the outer membrane. Phylogenetic analysis indicates that these tonB genes, which are present in the genomes of all sequenced A. baumannii strains, were acquired from different sources. Two of these genes occur as components of tonB-exbB-exbD operons and one as a monocistronic copy; all are actively transcribed in ATCC 19606(T). The abilities of components of these TonB systems to complement the growth defect of Escherichia coli W3110 mutants KP1344 (tonB) and RA1051 (exbBD) under iron-chelated conditions further support the roles of these TonB systems in iron acquisition. Mutagenesis analysis of ATCC 19606(T) tonB1 (subscripted numbers represent different copies of genes or proteins) and tonB2 supports this hypothesis: their inactivation results in growth defects in iron-chelated media, without affecting acinetobactin biosynthesis or the production of the acinetobactin outer membrane receptor protein BauA. In vivo assays using Galleria mellonella show that each TonB protein is involved in, but not essential for, bacterial virulence in this infection model. Furthermore, we observed that TonB2 plays a role in the ability of bacteria to bind to fibronectin and to adhere to A549 cells by uncharacterized mechanisms. Taken together, these results indicate that A. baumannii ATCC 19606(T) produces three independent TonB proteins, which appear to provide the energy-transducing functions needed for iron acquisition and cellular processes that play a role in the virulence of this pathogen.

  4. Control over Structure and Function of Peptide Amphiphile Supramolecular Assemblies through Molecular Design and Energy Landscapes

    Science.gov (United States)

    Tantakitti, Faifan

    Supramolecular chemistry is a powerful tool to create a material of a defined structure with tunable properties. This strategy has led to catalytically active, bioactive, and environment-responsive materials, among others, that are valuable in applications ranging from sensor technology to energy and medicine. Supramolecular polymers formed by peptide amphiphiles (PAs) have been especially relevant in tissue regeneration due to their ability to form biocompatible structures and mimic many important signaling molecules in biology. These supramolecular polymers can form nanofibers that create networks which mimic natural extracellular matrices. PA materials have been shown to induce growth of blood vessels, bone, cartilage, and nervous tissue, among others. The work described in this thesis not only studied the relationship between molecular structure and functions of PA assemblies, but also uncovered a powerful link between the energy landscape of their supramolecular self-assembly and the ability of PA materials to interact with cells. In chapter 2, it is argued that fabricating fibrous nanostructures with defined mechanical properties and decoration with bioactive molecules is not sufficient to create a material that can effectively communicate with cells. By systemically placing the fibronectin-derived RGDS epitope at increasing distances from the surface of PA nanofibers through a linker of one to five glycine residues, integrin-mediated RGDS signaling was enhanced. The results suggested that the spatial presentation of an epitope on PA nanofibers strongly influences the bioactivity of the PA substrates. In further improving functionality of a PA-based scaffold to effectively direct cell growth and differentiation, chapter 3 explored the use of a cell microcarrier to compartmentalize and simultaneously tune insoluble and soluble signals in a single matrix. PA nanofibers were incorporated at the surface of the microcarrier in order to promote cell adhesion, while

  5. The evaluation of bond dissociation energies for NO2 scission in nitro compounds using density functional

    Institute of Scientific and Technical Information of China (English)

    Shao Ju-Xiang; Cheng Xin-Lu; Ynag Xiang-Dong; He Bi

    2006-01-01

    By using the density functional theory (B3LYP) and four highly accurate complete basis set (CBS-Q, CBS-QB3, CBS-Lq, and CBS-4M) ab initio methods, the X(C, N, O)-NO2 bond dissociation energies (BDEs) for ChsNO2, C2H3NO2) C2H5NO2, HONO2, CH3ONO2, C2H5ONO2, NH2NO2 (CH3)2NNO2 are computed. By comparing the computed BDEs and experimental results, it is found that the B3LYP method is unable to predict satisfactorily the results of bond dissociation energy (BDE); however, all four CBS models are generally able to give reliable predication of the X(C, N, O)-NO2 BDEs for these nitro compounds. Moreover, the CBS-4M calculation is the least computationally demanding among the four CBS methods considered. Therefore, we recommend CBS-4M method as a reliable method of computing the BDEs for this nitro compound system.

  6. Low-energy constants and condensates from the tau hadronic spectral functions

    CERN Document Server

    Boito, Diogo; Jamin, Matthias; Maltman, Kim; Peris, Santiago

    2013-01-01

    We use results of fits to the OPAL spectral data, obtained from non-strange hadronic \\tau decays, to evaluate the difference between the vector and axial current correlators, \\Pi_{V-A}(Q^2). The behavior of \\Pi_{V-A}(Q^2) near euclidean momentum Q^2=0 is used to determine the effective low-energy constants L_10^eff and C_87^eff related to the renormalized low-energy constants L_10^r and C_87^r in the chiral lagrangian. We also investigate how well two-loop chiral perturbation theory describes \\Pi_{V-A}(Q^2) as a function of Q^2. This is the first determination of L_10^eff and C_87^eff to employ a fully self-consistent model for the violations of quark-hadron duality in both the vector and axial channels. We also discuss the values of the coefficients C_{6,V-A} and C_{8,V-A} governing the dimension six and eight contributions to the operator product expansion representation of \\Pi_{V-A}(Q^2).

  7. Analysis of riboswitch structure and function by an energy landscape framework.

    Science.gov (United States)

    Quarta, Giulio; Kim, Namhee; Izzo, Joseph A; Schlick, Tamar

    2009-11-06

    The thiamine pyrophosphate (TPP) riboswitch employs modular domains for binding TPP to form a platform for gene expression regulation. Specifically, TPP binding triggers a conformational switch in the RNA from a transcriptionally active "on" state to an inactive "off" state that concomitantly causes the formation of a terminator hairpin and halting of transcription. Here, clustering analysis of energy landscapes at different nucleotide lengths suggests a novel computational tool for analysis of the mechanics of transcription elongation in the presence or absence of the ligand. Namely, we suggest that the riboswitch's kinetics are tightly governed by a length-dependent switch, whereby the energy landscape has two clusters available during transcription elongation and where TPP's binding shifts the preference to one form. Significantly, the biologically active and inactive structures determined experimentally matched well the structures predominant in each computational set. These clustering/structural analyses combined with modular computational design suggest design principles that exploit the above features to analyze as well as create new functions and structures of RNA systems.

  8. Fabricating of high-performance functional graphene fibers for micro-capacitive energy storage.

    Science.gov (United States)

    Fan, Tianju; Zhao, Chunyan; Xiao, Zhuangqing; Guo, Fangjun; Cai, Kaiyu; Lin, Hai; Liu, Yidong; Meng, Hong; Min, Yong; Epstein, Arthur J

    2016-07-08

    Although graphene is a typical two dimensional materials, it has converted to multi-dimensional materials with many unique properties. As an example, the one dimensional graphene fiber is fabricated by utilizing ionic liquid as coagulation and functional diamines as cross-linkers to connect graphene oxide layers. The fibers show excellent mechanical properties and superior electrical performance. The tensile strength of the resultant fibers reaches ~729 MPa after a super high temperature thermal annealing treatment at 2800 °C. Additionally, quasi-solid-state flexible micro-capacitors are fabricated with promising result on energy storage. The device show a specific volumetric capacity as high as ~225 F/cm(3) (measured at 103.5 mA cm(-3) in a three-electrode cell), as well as a long cycle life of 2000 times. The initial results indicate that these fibers will be a good candidate to replace energy storage devices for miniaturized portable electronic applications.

  9. A new Skyrme energy density functional for a better description of spin-isospin resonances

    Energy Technology Data Exchange (ETDEWEB)

    Roca-Maza, X., E-mail: xavier.roca.maza@mi.infn.it [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sez. di Milano, via Celoria 16, 20133 Milano (Italy); Colò, G. [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sez. di Milano, via Celoria 16, 20133 Milano (Italy); Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); Cao, Li-Gang [Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); School of Mathematics and Physics, North China Electric Power University, Beijing 102206 (China); State Key Laboratory of Theoretical Physics, ITP, Chinese Academy of Sciences, Beijing 100190 (China); National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000 (China); Sagawa, H. [Kavli Institute for Theoretical Physics China, CAS, Beijing 100190 (China); Center for Mathematics and Physics, University of Aizu, Aizu-Wakamatsu, Fukushima 965-8580 (Japan); RIKEN, Nishina Center, Wako, 351-0198 (Japan)

    2015-10-15

    A correct determination of the isospin and spin-isospin properties of the nuclear effective interaction should lead to an accurate description of the Gamow-Teller resonance (GT), the Spin Dipole Resonance (SDR), the Giant Dipole Resonance (GDR) or the Antianalog Giant Dipole Resonance (AGDR), among others. A new Skyrme energy density functional named SAMi is introduced with the aim of going a step forward in setting the bases for a more precise description of spin-isospin resonances [1, 2]. In addition, we will discuss some new features of our analysis on the AGDR in {sup 208}Pb [3] as compared with available experimental data on this resonance [4, 5, 6], and on the GDR [7]. Such study, guided by a simple yet physical pocket formula, has been developed by employing the so called SAMi-J family of systematically varied interactions. This set of interactions is compatible with experimental data for values of the symmetry energy at saturation J and slope parameter L falling in the ranges 31−33 MeV and 75−95 MeV, respectively.

  10. Effects of Functional Oils on Coccidiosis and Apparent Metabolizable Energy in Broiler Chickens

    Science.gov (United States)

    Murakami, A. E.; Eyng, C.; Torrent, J.

    2014-01-01

    The objective of the present study was to investigate the effects of a mixture of functional oils (Essential, Oligo Basics Agroind. Ltda) on performance response of chickens challenged with coccidiosis and the determination of apparent metabolizable energy (AME), nitrogen-corrected apparent metabolizable energy (AMEn), the coefficients of protein and ether extract digestibility and intestinal morphology of broilers fed with diets containing Essential. In Exp. 1, a completely randomized design (CRD) was used, with one control diet without Essential inclusion with coccidiosis (Eimeria acervulina, Eimeria maxima, and Eimeria tenella) challenged birds and two different inclusion rates of Essential (1.5 kg/ton and 2 kg/ton) with coccidiosis-challenged and non-challenged birds for each inclusion rate, using 10 replicates and 50 birds per experimental unit. After 7 d of coccidiosis challenge, the livability was approximately 10% lower (pcoccidiosis challenge and during the first 7 d post infection. In Exp. 2, a CRD was used, with one control diet without Essential inclusion and one diet with inclusion of Essential (1.5 kg/ton), using nine replications and 33 chicks per pen. The diets with Essential yielded approximately 4% higher AME (p = 0.003) and AMEn (p = 0.001). Essential supplementation increased villus height in the jejunum on d 14 (pcoccidiosis in supplemented birds. PMID:25050040

  11. Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent entropy and internal energy from a self-consistent second-order Green's function

    CERN Document Server

    Welden, Alicia Rae; Zgid, Dominika

    2016-01-01

    Including finite-temperature effects into electronic structure calculations of semiconductors and metals is frequently necessary, but can become cumbersome using zero-temperature methods, which require an explicit evaluation of excited states to extend the approach to finite-temperature. Using a Matsubara Green's function formalism, it is easy to include the effects of temperature and to connect dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. We evaluate the thermodynamic quantities with a self-consistent Green's function where the self-energy is approximated to second-order (GF2). To validate our method, we benchmark it against finite temperature full configuration interaction (FCI) calculations for a hydrogen fluoride (HF) molecule and find excellent agreement at high temperatures and very good agreement at low temperatures. Then, we proceed to evaluate thermodynamic quantities for a one-dimension hydrogen solid at v...

  12. Density functional for short-range correlation: Is the random phase approximation accurate for iso-electronic energy changes?

    Science.gov (United States)

    Yan, Zidan; Perdew, John P.; Kurth, Stefan

    2000-03-01

    Within a density functional context, the random phase approximation (RPA) for the correlation emergy makes a short-range error which is well-suited for correction by a local spin density or generalized gradient approximation (GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local, and predicts a substantial correction to the RPA correlation energy of an atom but \\underlinevery small corrections to the RPA atomization energy of a molecule, which may by itself come close to "chemical accuracy", and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.

  13. 23 CFR Appendix A to Part 772 - National Reference Energy Mean Emission Levels as a Function of Speed

    Science.gov (United States)

    2010-04-01

    ... 23 Highways 1 2010-04-01 2010-04-01 false National Reference Energy Mean Emission Levels as a Function of Speed A Appendix A to Part 772 Highways FEDERAL HIGHWAY ADMINISTRATION, DEPARTMENT OF... Function of Speed EC14OC91.013...

  14. The Lateral Trigger Probability function for the Ultra-High Energy Cosmic Ray showers detected by the Pierre Auger Observatory

    NARCIS (Netherlands)

    Abreu, P.; Aglietta, M.; Ahn, E. J.; Albuquerque, I. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez Castillo, J.; Alvarez-Muniz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Anticic, T.; Anzalone, A.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Baecker, T.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Baeuml, J.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Belletoile, A.; Bellido, J. A.; BenZvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Bluemer, H.; Bohacova, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caramete, L.; Caruso, R.; Castellina, A.; Catalano, O.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chou, A.; Chudoba, J.; Clay, R. W.; Coluccia, M. R.; Conceicao, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Cotti, U.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; De Domenico, M.; De Donato, C.; de Jong, S. J.; De La Vega, G.; de Mello Junior, W. J. M.; de Mello Neto, J. R. T.; De Mitri, I.; de Souza, V.; de Vries, K. D.; Decerprit, G.; del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; Di Giulio, C.; Diaz, J. C.; Diaz Castro, M. L.; Diep, P. N.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, T. J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Etchegoyen, A.; San Luis, P. Facal; Fajardo Tapia, I.; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Ferrero, A.; Fick, B.; Filevich, A.; Filipcic, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Froehlich, U.; Fuchs, B.; Gaior, R.; Gamarra, R. F.; Gambetta, S.; Garcia, B.; Garcia Gamez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Gesterling, K.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Cold, M. S.; Golup, G.; Gomez Albarracin, F.; Gomez Berisso, M.; Goncalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Gora, D.; Gorgi, A.; Gouffon, P.; Gozzini, S. R.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Guzman, A.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Hollon, N.; Holmes, V. C.; Homola, P.; Hoerandel, J. R.; Horneffer, A.; Hrabovsky, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jarne, C.; Jiraskova, S.; Kadija, K.; Kampert, K. H.; Karhan, P.; Kasper, P.; Kegl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D. -H.; Kotera, K.; Krohm, N.; Kroemer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lautridou, P.; Leao, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Lemiere, A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; Lopez, R.; Lopez Agueera, A.; Louedec, K.; Lozano Bahilo, J.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marini, J.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martinez, H.; Martinez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Mitanovic, S.; Micheletti, M. I.; Miller, W.; Miramonti, L.; Mollerach, S.; Monasor, M.; Ragaigne, D. Monnier; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Morris, C.; Mostafa, M.; Moura, C. A.; Mueller, S.; Muller, M. A.; Mueller, G.; Muenchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Nhung, P. T.; Niemietz, L.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nazka, L.; Nyklicek, M.; Oehischlaeger, J.; Olinto, A.; Oliva, P.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Parsons, R. D.; Pastor, S.; Paul, T.; Pech, M.; Pekala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Phan, N.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Privitera, P.; Prouza, M.; Quel, E. J.; Querchfeld, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rivera, H.; Rizi, V.; Roberts, J.; Robledo, C.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodriguez-Frias, M. D.; Ros, G.; Rosado, J.; Rossier, T.; Roth, M.; Rouille-d'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Ruehle, C.; Salamida, F.; Salazar, H.; Salina, G.; Sanchez, F.; Santander, M.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Schmidt, F.; Schmidt, T.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovaneky, P.; Schroeder, F.; Schulte, S.; Schuster, D.; Scilltto, S. J.; Scuderi, M.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Silva Lopez, H. H.; Smialkowski, A.; Smida, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Stapleton, J.; Stasielak, J.; Stephan, M.; Strazzeri, E.; Stutz, A.; Suarez, F.; Suomijarvi, T.; Supanitsky, A. D.; Susa, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tamashiro, A.; Tapia, A.; Tartare, M.; Tascau, O.; Tavera Ruiz, C. G.; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tiwari, D. K.; Tkaczyk, W.; Todero Peixoto, C. J.; Tome, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdes Galicia, J. F.; Valino, I.; Valore, L.; van den Berg, A. M.; Varela, E.; Vargas Cardenas, B.; Vazquez, J. R.; Vazquez, R. A.; Veberic, D.; Verzi, V.; Vicha, J.; Videla, M.; Villasenor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Warner, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Westerhoff, S.; Whelan, B. J.; Wieczorek, G.; Wiencke, L.; Wilczynska, B.; Wilczynski, H.; Will, M.; Williams, C.; Winchen, T.; Winders, L.; Winnick, M. G.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Ziolkowski, M.; Martin, L.

    2011-01-01

    In this paper we introduce the concept of Lateral Trigger Probability (LTP) function, i.e., the probability for an Extensive Air Shower (EAS) to trigger an individual detector of a ground based array as a function of distance to the shower axis, taking into account energy, mass and direction of the

  15. Activation energy of etching for CR-39 as a function of linear energy transfer of the incident particles

    CERN Document Server

    Awad, E M

    1999-01-01

    In this work, we have studied the effect of the radiation damage caused by the incident particles on the activation energy of etching for CR-39 samples. The damage produced by the incident particle is expressed in terms of the linear energy transfer (LET). CR-39 samples from American Acrylic were irradiated to three different LET particles. These are N (LET sub 2 sub 0 sub 0 = 20 KeV/mu m) as a light particle, Fe (LET sub 2 sub 0 sub 0 = 110 KeV/mu m) as a medium particle and fission fragments (ff) from a sup 2 sup 5 sup 2 Cf source as heavy particles. In general the bulk etch rate was calculated using the weight difference method and the track etch rate was determined using the track geometry at various temperatures (50-90 deg. C) and concentrations (4-9 N) of the NaOH etchant. The average activation energy E sub b related to the bulk etch rate v sub b was calculated from 1n v sub b vs. 1/T. The average activation energy E sub t related to the track etch rate v sub t was estimated from 1n v sub t vs. 1/T. It...

  16. Determination of the exchange interaction energy from the polarization expansion of the wave function

    Science.gov (United States)

    Gniewek, Piotr; Jeziorski, Bogumił

    2016-10-01

    The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume integrals: the formula of the symmetry-adapted perturbation theory (SAPT) and the variational formula recommended by us. At large internuclear distances R , all three formulas yield the correct expression -(2 /e ) R e-R , but they approximate it with very different convergence rates. In the case of the SAPT formula, the convergence is geometric with the error falling as 3-K, where K is the order of the applied polarization expansion. The error of the surface-integral formula decreases exponentially as aK/(K +1 ) , where a =ln2 - 1/2. The variational formula performs best, its error decays as K1 /2[aK/(K+1 ) ] 2 . These convergence rates are much faster than those resulting from approximating the wave function through the multipole expansion. This shows the efficiency of the partial resummation of the multipole series effected by the polarization expansion. Our results demonstrate also the benefits of incorporating the variational principle into the perturbation theory of molecular interactions.

  17. Determination of the exchange interaction energy from the polarization expansion of the wave function

    CERN Document Server

    Gniewek, Piotr

    2016-01-01

    The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume integrals: the formula of the symmetry-adapted perturbation theory (SAPT) and the variational formula recommended by us. At large internuclear distances $R$, all three formulas yield the correct expression $-(2/e)Re^{-R}$, but approximate it with very different convergence rates. In the case of the SAPT formula, the convergence is geometric with the error falling as $3^{-K}$, where $K$ is the order of the applied polarization expansion. The error of the surface-integral formula decreases exponentially as $a^K/(K+1)!$, where $a=\\ln2 -\\tfrac{1}{2}$. The variational formula performs best, its error decays as $K^{1/2} [a^{ K}/(K+1)!]^2$. These convergence rates are much faster than those resulting from approximating the wave function through the multipole expansion. This shows the ...

  18. Influence of using nanoobjects as filler on functionality-based energy use of nanocomposites

    Science.gov (United States)

    Roes, A. L.; Tabak, L. B.; Shen, L.; Nieuwlaar, E.; Patel, M. K.

    2010-08-01

    The goal of our study was to investigate the potential benefits of reinforcing polymer matrices with nanoobjects for structural applications by looking at both the mechanical properties and environmental impacts. For determining the mechanical properties, we applied the material indices defined by Ashby for stiffness and strength. For the calculation of environmental impacts, we applied the life cycle assessment methodology, focusing on non-renewable energy use (NREU). NREU has shown to be a good indicator also for other environmental impacts. We then divided the NREU by the appropriate Ashby index to obtain the `functionality-based NREU'. We studied 23 different nanocomposites, based on thermoplastic and thermosetting polymer matrices and organophilic montmorillonite, silica, carbon nanotubes (single-walled and multiwalled) and calcium carbonate as filler. For 17 of these, we saw a decrease of the functionality-based NREU with increasing filler content. We draw the conclusion that the use of nanoobjects as filler can have benefits from both an environmental point of view and with respect to mechanical properties.

  19. Energy-loss function in the two-pair approximation for the electron liquid

    Science.gov (United States)

    Bachlechner, M. E.; Holas, A.; Böhm, H. M.; Schinner, A.

    1996-07-01

    The imaginary part of the proper polarizability, Im Π, arising due to excitations of two electron-hole pairs, is studied in detail for electron systems of arbitrary dimensionality, and taking into account arbitrary degeneracy of the electron bands. This allows an application to semiconductors with degenerate valleys, and to ferromagnetic metals. The results obtained not only confirm expressions already known for paramagnetic systems in the high-frequency region, but are also rigorously shown to be valid for all frequencies outside the particle-hole continuum. For a sufficiently high momentum transfer a cutoff frequency (below which Im Π=0) is established for not only two-pair but also any n-pair processes. In contrast, there is no upper cutoff for n>~1. The energy-loss function, including the discussed two-pair contributions, is calculated. The effects of screening are investigated. Numerical results, illustrating various aspects and properties of this function, especially showing finite-width plasmon peaks, are obtained for a two-dimensional electron gas.

  20. Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy

    Science.gov (United States)

    Deur, Killian; Mazouin, Laurent; Fromager, Emmanuel

    2017-01-01

    Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple excitations, for example, can be easily taken into account in an ensemble), eDFT is not standard, which is essentially due to the lack of reliable approximate exchange-correlation (x c ) functionals for ensembles. Following Smith et al. [Phys. Rev. B 93, 245131 (2016), 10.1103/PhysRevB.93.245131], we propose in this work to construct an exact eDFT for the nontrivial asymmetric Hubbard dimer, thus providing more insight into the weight dependence of the ensemble x c energy in various correlation regimes. For that purpose, an exact analytical expression for the weight-dependent ensemble exchange energy has been derived. The complementary exact ensemble correlation energy has been computed by means of Legendre-Fenchel transforms. Interesting features like discontinuities in the ensemble x c potential in the strongly correlated limit have been rationalized by means of a generalized adiabatic connection formalism. Finally, functional-driven errors induced by ground-state density-functional approximations have been studied. In the strictly symmetric case or in the weakly correlated regime, combining ensemble exact exchange with ground-state correlation functionals gives better ensemble energies than when calculated with the ground-state exchange-correlation functional. However, when approaching the asymmetric equiensemble in the strongly correlated regime, the former approximation leads to highly curved ensemble energies with negative slope which is unphysical. Using both ground-state exchange and correlation functionals gives much better results in that case. In fact, exact ensemble energies are almost recovered in some density domains. The analysis of density-driven errors is left for future work.

  1. Surface Energy and Work Function Control of AlOx/Al Surfaces by Fluorinated Benzylphosphonic Acids.

    Science.gov (United States)

    Abraham, Ffion; Ford, William E; Scholz, Frank; Nelles, Gabriele; Sandford, Graham; von Wrochem, Florian

    2016-05-11

    The performance of organic electronic devices can be significantly improved by modifying metal electrodes with organic monolayers, which alter the physical and chemical nature of the interface between conductor and semiconductor. In this paper we examine a series of 12 phosphonic acid compounds deposited on the native oxide layer of aluminum (AlOx/Al), an electrode material with widespread applications in organic electronics. This series includes dodecylphosphonic acid as a reference and 11 benzylphosphonic acids, seven of which are fluorinated, including five newly synthesized derivatives. The monolayers are experimentally characterized by contact angle goniometry and by X-ray photoemission spectroscopy (XPS), and work function data obtained by low-intensity XPS are correlated with molecular dipoles obtained from DFT calculations. We find that monolayers are formed with molecular areas ranging from 17.7 to 42.9 Å(2)/molecule, and, by the choice of appropriate terminal groups, the surface energy can be tuned from 23.5 mJ/m(2) to 70.5 mJ/m(2). Depending on the number and position of fluorine substituents on the aromatic rings, a variation in the work function of AlOx/Al substrates over a range of 0.91 eV is achieved, and a renormalization procedure based on molecular density yields a surprising agreement of work function changes with interface dipoles as expected from Helmholtz' equation. The ability to adjust energetics and adhesion at organic semiconductor/AlOx interfaces has immediate applications in devices such as OLEDs, OTFTs, organic solar cells, and printed organic circuits.

  2. Comparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements.

    Science.gov (United States)

    Hartley, Madeline K; Vine, Seanna; Walsh, Elizabeth; Avrantinis, Sara; Daub, G William; Cave, Robert J

    2016-03-03

    We investigate several representative density functional theory approaches for the calculation of relative activation energies and free energies of a set of model pericyclic reactions, some of which have been studied experimentally. In particular, we use a standard hybrid functional (B3LYP), the same hybrid functional augmented with a basis set superposition error and dispersion correction, a meta-hybrid functional developed to treat transition states and weak interactions (M06-2X), and the recently implemented random phase approximation (RPA) based on Kohn-Sham orbitals from conventional density functional theory by Furche and co-workers. We apply these methods to calculate relative activation energies and estimated free energies for the amide acetal Claisen rearrangement. We focus on relative activation energies to assess the effects of steric and weak interactions in the various methods and compare with experiment where possible. We also discuss the advantages of using this set of reactions as a test bed for the comparison of treatments of weak interactions. We conclude that all methods yield similar trends in relative reactivity, but the RPA yields results in best agreement with the experimental values.

  3. Mechanical properties of composites as functions of the syringe storage temperature and energy dose

    Directory of Open Access Journals (Sweden)

    Fernanda Oliveira CHAVES

    2015-04-01

    Full Text Available Objective: To investigate the mechanical properties of different classifications of composites indicated for posterior application as functions of the storage condition and of the energy dose. Material and Methods: Specimens (8x2x2 mm were obtained according to the factors: I Composites (3M ESPE: Filtek P60, Filtek Z350XT, and Filtek Silorane; II Syringe storage conditions: room temperature, aged, oven, refrigerator, and freezer; and III Energy dose: 24 J/cm2 and 48 J/cm2. After photoactivation, the specimens were stored at 37ºC for 24 h. After storage, a three-point bending test was carried out in a universal testing machine at 0.5 mm/min. Flexural strength (S and flexural modulus (E were calculated. Data were analyzed by three-way ANOVA and Tukey's test (α=0.05. Results: Different storage conditions significantly affected the silorane composite for S; conversely, no effects were noted in terms of E. The accelerated aging protocol significantly increased the S of Filtek P60 and Filtek Silorane, whereas storage in the oven significantly decreased the S for all of the composites tested. Filtek P60 was the only composite not affected by the lower storage temperatures tested for S, whereas for the silorane this parameter was impacted at the same conditions. The factor "dose" was not statistically significant. Conclusions: The syringe storage at different temperature conditions proved to influence mostly the flexural strength, a clinically important characteristic considering the posterior indication of the materials tested. The silorane composite should not be stored at lower temperatures.

  4. Evaluation of pulmonary function using single-breath-hold dual-energy computed tomography with xenon

    Science.gov (United States)

    Kyoyama, Hiroyuki; Hirata, Yusuke; Kikuchi, Satoshi; Sakai, Kosuke; Saito, Yuriko; Mikami, Shintaro; Moriyama, Gaku; Yanagita, Hisami; Watanabe, Wataru; Otani, Katharina; Honda, Norinari; Uematsu, Kazutsugu

    2017-01-01

    Abstract Xenon-enhanced dual-energy computed tomography (xenon-enhanced CT) can provide lung ventilation maps that may be useful for assessing structural and functional abnormalities of the lung. Xenon-enhanced CT has been performed using a multiple-breath-hold technique during xenon washout. We recently developed xenon-enhanced CT using a single-breath-hold technique to assess ventilation. We sought to evaluate whether xenon-enhanced CT using a single-breath-hold technique correlates with pulmonary function testing (PFT) results. Twenty-six patients, including 11 chronic obstructive pulmonary disease (COPD) patients, underwent xenon-enhanced CT and PFT. Three of the COPD patients underwent xenon-enhanced CT before and after bronchodilator treatment. Images from xenon-CT were obtained by dual-source CT during a breath-hold after a single vital-capacity inspiration of a xenon–oxygen gas mixture. Image postprocessing by 3-material decomposition generated conventional CT and xenon-enhanced images. Low-attenuation areas on xenon images matched low-attenuation areas on conventional CT in 21 cases but matched normal-attenuation areas in 5 cases. Volumes of Hounsfield unit (HU) histograms of xenon images correlated moderately and highly with vital capacity (VC) and total lung capacity (TLC), respectively (r = 0.68 and 0.85). Means and modes of histograms weakly correlated with VC (r = 0.39 and 0.38), moderately with forced expiratory volume in 1 second (FEV1) (r = 0.59 and 0.56), weakly with the ratio of FEV1 to FVC (r = 0.46 and 0.42), and moderately with the ratio of FEV1 to its predicted value (r = 0.64 and 0.60). Mode and volume of histograms increased in 2 COPD patients after the improvement of FEV1 with bronchodilators. Inhalation of xenon gas caused no adverse effects. Xenon-enhanced CT using a single-breath-hold technique depicted functional abnormalities not detectable on thin-slice CT. Mode, mean, and volume of HU histograms of xenon images

  5. Optimizing minimum free-energy crossing points in solution: linear-response free energy/spin-flip density functional theory approach.

    Science.gov (United States)

    Minezawa, Noriyuki

    2014-10-28

    Examining photochemical processes in solution requires understanding the solvent effects on the potential energy profiles near conical intersections (CIs). For that purpose, the CI point in solution is determined as the crossing between nonequilibrium free energy surfaces. In this work, the nonequilibrium free energy is described using the combined method of linear-response free energy and collinear spin-flip time-dependent density functional theory. The proposed approach reveals the solvent effects on the CI geometries of stilbene in an acetonitrile solution and those of thymine in water. Polar acetonitrile decreases the energy difference between the twisted minimum and twisted-pyramidalized CI of stilbene. For thymine in water, the hydrogen bond formation stabilizes significantly the CI puckered at the carbonyl carbon atom. The result is consistent with the recent simulation showing that the reaction path via this geometry is open in water. Therefore, the present method is a promising way of identifying the free-energy crossing points that play an essential role in photochemistry of solvated molecules.

  6. Constraining surface emissions of air pollutants using inverse modelling: method intercomparison and a new two-step two-scale regularization approach

    Energy Technology Data Exchange (ETDEWEB)

    Saide, Pablo (CGRER, Center for Global and Regional Environmental Research, Univ. of Iowa, Iowa City, IA (United States)), e-mail: pablo-saide@uiowa.edu; Bocquet, Marc (Universite Paris-Est, CEREA Joint Laboratory Ecole des Ponts ParisTech and EDF RandD, Champs-sur-Marne (France); INRIA, Paris Rocquencourt Research Center (France)); Osses, Axel (Departamento de Ingeniera Matematica, Universidad de Chile, Santiago (Chile); Centro de Modelamiento Matematico, UMI 2807/Universidad de Chile-CNRS, Santiago (Chile)); Gallardo, Laura (Centro de Modelamiento Matematico, UMI 2807/Universidad de Chile-CNRS, Santiago (Chile); Departamento de Geofisica, Universidad de Chile, Santiago (Chile))

    2011-07-15

    When constraining surface emissions of air pollutants using inverse modelling one often encounters spurious corrections to the inventory at places where emissions and observations are colocated, referred to here as the colocalization problem. Several approaches have been used to deal with this problem: coarsening the spatial resolution of emissions; adding spatial correlations to the covariance matrices; adding constraints on the spatial derivatives into the functional being minimized; and multiplying the emission error covariance matrix by weighting factors. Intercomparison of methods for a carbon monoxide inversion over a city shows that even though all methods diminish the colocalization problem and produce similar general patterns, detailed information can greatly change according to the method used ranging from smooth, isotropic and short range modifications to not so smooth, non-isotropic and long range modifications. Poisson (non-Gaussian) and Gaussian assumptions both show these patterns, but for the Poisson case the emissions are naturally restricted to be positive and changes are given by means of multiplicative correction factors, producing results closer to the true nature of emission errors. Finally, we propose and test a new two-step, two-scale, fully Bayesian approach that deals with the colocalization problem and can be implemented for any prior density distribution

  7. The Lateral Trigger Probability function for the ultra-high energy cosmic ray showers detected by the Pierre Auger Observatory

    Energy Technology Data Exchange (ETDEWEB)

    Abreu, P.; /Lisbon, IST /Lisbon, LIFEP; Aglietta, M.; /INFN, Turin /Turin Observ. /Turin U.; Ahn, E.J.; /Fermilab; Albuquerque, I.F.M.; /Sao Paulo U.; Allard, D.; /APC, Paris; Allekotte, I.; /Centro Atomico Bariloche /Balseiro Inst., San Carlos de Bariloche; Allen, J.; /New York U.; Allison, P.; /Ohio State U.; Alvarez Castillo, J.; /Mexico U.; Alvarez-Muniz, J.; /Santiago de Compostela U.; Ambrosio, M.; /INFN, Naples /Naples U. /Nijmegen U., IMAPP

    2011-01-01

    In this paper we introduce the concept of Lateral Trigger Probability (LTP) function, i.e., the probability for an Extensive Air Shower (EAS) to trigger an individual detector of a ground based array as a function of distance to the shower axis, taking into account energy, mass and direction of the primary cosmic ray. We apply this concept to the surface array of the Pierre Auger Observatory consisting of a 1.5 km spaced grid of about 1600 water Cherenkov stations. Using Monte Carlo simulations of ultra-high energy showers the LTP functions are derived for energies in the range between 10{sup 17} and 10{sup 19} eV and zenith angles up to 65{sup o}. A parametrization combining a step function with an exponential is found to reproduce them very well in the considered range of energies and zenith angles. The LTP functions can also be obtained from data using events simultaneously observed by the fluorescence and the surface detector of the Pierre Auger Observatory (hybrid events). We validate the Monte Carlo results showing how LTP functions from data are in good agreement with simulations.

  8. The Lateral Trigger Probability function for the Ultra-High Energy Cosmic Ray showers detected by the Pierre Auger Observatory

    Science.gov (United States)

    Pierre Auger Collaboration; Abreu, P.; Aglietta, M.; Ahn, E. J.; Albuquerque, I. F. M.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez Castillo, J.; Alvarez-Muñiz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; Andringa, S.; Antičić, T.; Anzalone, A.; Aramo, C.; Arganda, E.; Arqueros, F.; Asorey, H.; Assis, P.; Aublin, J.; Ave, M.; Avenier, M.; Avila, G.; Bäcker, T.; Balzer, M.; Barber, K. B.; Barbosa, A. F.; Bardenet, R.; Barroso, S. L. C.; Baughman, B.; Bäuml, J.; Beatty, J. J.; Becker, B. R.; Becker, K. H.; Bellétoile, A.; Bellido, J. A.; Benzvi, S.; Berat, C.; Bertou, X.; Biermann, P. L.; Billoir, P.; Blanco, F.; Blanco, M.; Bleve, C.; Blümer, H.; Boháčová, M.; Boncioli, D.; Bonifazi, C.; Bonino, R.; Borodai, N.; Brack, J.; Brogueira, P.; Brown, W. C.; Bruijn, R.; Buchholz, P.; Bueno, A.; Burton, R. E.; Caballero-Mora, K. S.; Caramete, L.; Caruso, R.; Castellina, A.; Catalano, O.; Cataldi, G.; Cazon, L.; Cester, R.; Chauvin, J.; Cheng, S. H.; Chiavassa, A.; Chinellato, J. A.; Chou, A.; Chudoba, J.; Clay, R. W.; Coluccia, M. R.; Conceição, R.; Contreras, F.; Cook, H.; Cooper, M. J.; Coppens, J.; Cordier, A.; Cotti, U.; Coutu, S.; Covault, C. E.; Creusot, A.; Criss, A.; Cronin, J.; Curutiu, A.; Dagoret-Campagne, S.; Dallier, R.; Dasso, S.; Daumiller, K.; Dawson, B. R.; de Almeida, R. M.; de Domenico, M.; de Donato, C.; de Jong, S. J.; de La Vega, G.; de Mello Junior, W. J. M.; de Mello Neto, J. R. T.; de Mitri, I.; de Souza, V.; de Vries, K. D.; Decerprit, G.; Del Peral, L.; Deligny, O.; Dembinski, H.; Dhital, N.; di Giulio, C.; Diaz, J. C.; Díaz Castro, M. L.; Diep, P. N.; Dobrigkeit, C.; Docters, W.; D'Olivo, J. C.; Dong, P. N.; Dorofeev, A.; Dos Anjos, J. C.; Dova, M. T.; D'Urso, D.; Dutan, I.; Ebr, J.; Engel, R.; Erdmann, M.; Escobar, C. O.; Etchegoyen, A.; Facal San Luis, P.; Fajardo Tapia, I.; Falcke, H.; Farrar, G.; Fauth, A. C.; Fazzini, N.; Ferguson, A. P.; Ferrero, A.; Fick, B.; Filevich, A.; Filipčič, A.; Fliescher, S.; Fracchiolla, C. E.; Fraenkel, E. D.; Fröhlich, U.; Fuchs, B.; Gaior, R.; Gamarra, R. F.; Gambetta, S.; García, B.; García Gámez, D.; Garcia-Pinto, D.; Gascon, A.; Gemmeke, H.; Gesterling, K.; Ghia, P. L.; Giaccari, U.; Giller, M.; Glass, H.; Gold, M. S.; Golup, G.; Gomez Albarracin, F.; Gómez Berisso, M.; Gonçalves, P.; Gonzalez, D.; Gonzalez, J. G.; Gookin, B.; Góra, D.; Gorgi, A.; Gouffon, P.; Gozzini, S. R.; Grashorn, E.; Grebe, S.; Griffith, N.; Grigat, M.; Grillo, A. F.; Guardincerri, Y.; Guarino, F.; Guedes, G. P.; Guzman, A.; Hague, J. D.; Hansen, P.; Harari, D.; Harmsma, S.; Harton, J. L.; Haungs, A.; Hebbeker, T.; Heck, D.; Herve, A. E.; Hojvat, C.; Hollon, N.; Holmes, V. C.; Homola, P.; Hörandel, J. R.; Horneffer, A.; Hrabovský, M.; Huege, T.; Insolia, A.; Ionita, F.; Italiano, A.; Jarne, C.; Jiraskova, S.; Kadija, K.; Kampert, K. H.; Karhan, P.; Kasper, P.; Kégl, B.; Keilhauer, B.; Keivani, A.; Kelley, J. L.; Kemp, E.; Kieckhafer, R. M.; Klages, H. O.; Kleifges, M.; Kleinfeller, J.; Knapp, J.; Koang, D.-H.; Kotera, K.; Krohm, N.; Krömer, O.; Kruppke-Hansen, D.; Kuehn, F.; Kuempel, D.; Kulbartz, J. K.; Kunka, N.; La Rosa, G.; Lachaud, C.; Lautridou, P.; Leão, M. S. A. B.; Lebrun, D.; Lebrun, P.; Leigui de Oliveira, M. A.; Lemiere, A.; Letessier-Selvon, A.; Lhenry-Yvon, I.; Link, K.; López, R.; Lopez Agüera, A.; Louedec, K.; Lozano Bahilo, J.; Lucero, A.; Ludwig, M.; Lyberis, H.; Maccarone, M. C.; Macolino, C.; Maldera, S.; Mandat, D.; Mantsch, P.; Mariazzi, A. G.; Marin, J.; Marin, V.; Maris, I. C.; Marquez Falcon, H. R.; Marsella, G.; Martello, D.; Martin, L.; Martinez, H.; Martínez Bravo, O.; Mathes, H. J.; Matthews, J.; Matthews, J. A. J.; Matthiae, G.; Maurizio, D.; Mazur, P. O.; Medina-Tanco, G.; Melissas, M.; Melo, D.; Menichetti, E.; Menshikov, A.; Mertsch, P.; Meurer, C.; Mićanović, S.; Micheletti, M. I.; Miller, W.; Miramonti, L.; Mollerach, S.; Monasor, M.; Monnier Ragaigne, D.; Montanet, F.; Morales, B.; Morello, C.; Moreno, E.; Moreno, J. C.; Morris, C.; Mostafá, M.; Moura, C. A.; Mueller, S.; Muller, M. A.; Müller, G.; Münchmeyer, M.; Mussa, R.; Navarra, G.; Navarro, J. L.; Navas, S.; Necesal, P.; Nellen, L.; Nelles, A.; Nhung, P. T.; Niemietz, L.; Nierstenhoefer, N.; Nitz, D.; Nosek, D.; Nožka, L.; Nyklicek, M.; Oehlschläger, J.; Olinto, A.; Oliva, P.; Olmos-Gilbaja, V. M.; Ortiz, M.; Pacheco, N.; Pakk Selmi-Dei, D.; Palatka, M.; Pallotta, J.; Palmieri, N.; Parente, G.; Parizot, E.; Parra, A.; Parsons, R. D.; Pastor, S.; Paul, T.; Pech, M.; Pȩkala, J.; Pelayo, R.; Pepe, I. M.; Perrone, L.; Pesce, R.; Petermann, E.; Petrera, S.; Petrinca, P.; Petrolini, A.; Petrov, Y.; Petrovic, J.; Pfendner, C.; Phan, N.; Piegaia, R.; Pierog, T.; Pieroni, P.; Pimenta, M.; Pirronello, V.; Platino, M.; Ponce, V. H.; Pontz, M.; Privitera, P.; Prouza, M.; Quel, E. J.; Querchfeld, S.; Rautenberg, J.; Ravel, O.; Ravignani, D.; Revenu, B.; Ridky, J.; Riggi, S.; Risse, M.; Ristori, P.; Rivera, H.; Rizi, V.; Roberts, J.; Robledo, C.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Rodriguez-Cabo, I.; Rodríguez-Frías, M. D.; Ros, G.; Rosado, J.; Rossler, T.; Roth, M.; Rouillé-D'Orfeuil, B.; Roulet, E.; Rovero, A. C.; Rühle, C.; Salamida, F.; Salazar, H.; Salina, G.; Sánchez, F.; Santander, M.; Santo, C. E.; Santos, E.; Santos, E. M.; Sarazin, F.; Sarkar, B.; Sarkar, S.; Sato, R.; Scharf, N.; Scherini, V.; Schieler, H.; Schiffer, P.; Schmidt, A.; Schmidt, F.; Schmidt, T.; Scholten, O.; Schoorlemmer, H.; Schovancova, J.; Schovánek, P.; Schröder, F.; Schulte, S.; Schuster, D.; Sciutto, S. J.; Scuderi, M.; Segreto, A.; Settimo, M.; Shadkam, A.; Shellard, R. C.; Sidelnik, I.; Sigl, G.; Silva Lopez, H. H.; Śmiałkowski, A.; Šmída, R.; Snow, G. R.; Sommers, P.; Sorokin, J.; Spinka, H.; Squartini, R.; Stapleton, J.; Stasielak, J.; Stephan, M.; Strazzeri, E.; Stutz, A.; Suarez, F.; Suomijärvi, T.; Supanitsky, A. D.; Šuša, T.; Sutherland, M. S.; Swain, J.; Szadkowski, Z.; Szuba, M.; Tamashiro, A.; Tapia, A.; Tartare, M.; Taşcău, O.; Tavera Ruiz, C. G.; Tcaciuc, R.; Tegolo, D.; Thao, N. T.; Thomas, D.; Tiffenberg, J.; Timmermans, C.; Tiwari, D. K.; Tkaczyk, W.; Todero Peixoto, C. J.; Tomé, B.; Tonachini, A.; Travnicek, P.; Tridapalli, D. B.; Tristram, G.; Trovato, E.; Tueros, M.; Ulrich, R.; Unger, M.; Urban, M.; Valdés Galicia, J. F.; Valiño, I.; Valore, L.; van den Berg, A. M.; Varela, E.; Vargas Cárdenas, B.; Vázquez, J. R.; Vázquez, R. A.; Veberič, D.; Verzi, V.; Vicha, J.; Videla, M.; Villaseñor, L.; Wahlberg, H.; Wahrlich, P.; Wainberg, O.; Warner, D.; Watson, A. A.; Weber, M.; Weidenhaupt, K.; Weindl, A.; Westerhoff, S.; Whelan, B. J.; Wieczorek, G.; Wiencke, L.; Wilczyńska, B.; Wilczyński, H.; Will, M.; Williams, C.; Winchen, T.; Winders, L.; Winnick, M. G.; Wommer, M.; Wundheiler, B.; Yamamoto, T.; Yapici, T.; Younk, P.; Yuan, G.; Yushkov, A.; Zamorano, B.; Zas, E.; Zavrtanik, D.; Zavrtanik, M.; Zaw, I.; Zepeda, A.; Ziolkowski, M.

    2011-12-01

    In this paper we introduce the concept of Lateral Trigger Probability (LTP) function, i.e., the probability for an Extensive Air Shower (EAS) to trigger an individual detector of a ground based array as a function of distance to the shower axis, taking into account energy, mass and direction of the primary cosmic ray. We apply this concept to the surface array of the Pierre Auger Observatory consisting of a 1.5 km spaced grid of about 1600 water Cherenkov stations. Using Monte Carlo simulations of ultra-high energy showers the LTP functions are derived for energies in the range between 1017 and 1019 eV and zenith angles up to 65°. A parametrization combining a step function with an exponential is found to reproduce them very well in the considered range of energies and zenith angles. The LTP functions can also be obtained from data using events simultaneously observed by the fluorescence and the surface detector of the Pierre Auger Observatory (hybrid events). We validate the Monte Carlo results showing how LTP functions from data are in good agreement with simulations.

  9. First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE.

    Science.gov (United States)

    Carter, Stuart; Sharma, Amit R; Bowman, Joel M

    2012-10-21

    Large-scale, rovibrational variational calculations are performed for ethylene, using the potential energy surface published by Avila and Carrington [J. Chem. Phys. 135, 064101 (2011)]. Energies for J = 0 are in very good agreement with their benchmark results. Corresponding energies for J = 1 and J = 2 are also given. Calculations with a slightly reduced basis permit energies to J = 40, allowing a reliable determination of the partition function at 296 K. Using a new ab initio dipole moment surface, reported here, the infrared spectra of five dipole-allowed fundamentals are calculated. Both the partition function and infrared spectra are shown to be in excellent agreement with those in the experimental HITRAN database, with the exception of one band, which we believe is partially mis-assigned in HITRAN.

  10. An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Segala, Maximiliano [Universidade Estadual do Rio Grande do Sul, Rua Oscar Matzembacher 475, 96760-000, Tapes, RS (Brazil); Chong, Delano P. [Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, B.C., V6T 1Z1 (Canada)], E-mail: chong@chem.ubc.ca

    2009-04-15

    In this paper, ionization energies of gas-phase atoms and molecules are calculated by energy-difference method and by approximate transition-state models with density functional theory (DFT). To determine the best functionals for ionization energies, we first study the H to Ar atoms. An approximation is used in which the electron density is first obtained from Kohn-Sham computations with an exchange-correlation potential V{sub xc} known as statistical average of orbital potentials (SAOP), after which the energy is computed from that density with 59 different exchange-correlation energy functionals E{sub xc}. For the 18 atoms, the best E{sub xc} functional providing an average absolute deviation (AAD) of only 0.110 eV is one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger, Chen, Iafrate, and Kurth, if one uses the spin-polarized spherical atom description. On the other hand, if one imposes the condition of integer-electrons, the best functional is the Becke 1997 functional modified by Wilson, Bradley, and Tozer, with an AAD of 0.107 eV, while several other functionals perform almost as well. For molecules, we can achieve an accuracy of AAD = 0.21 eV for valence VIPs of nonperhalo molecules with {delta}E(V{sub xc} = SAOP;PBE0) using integer-electron description. For perhalo molecules our best approach is {delta}E(V{sub xc} from either E{sub xc} or SAOP;mPW1PW) with full symmetry to obtain an AAD = 0.24 eV.

  11. Role of Mitochondria in Cerebral Vascular Function: Energy Production, Cellular Protection, and Regulation of Vascular Tone.

    Science.gov (United States)

    Busija, David W; Rutkai, Ibolya; Dutta, Somhrita; Katakam, Prasad V

    2016-06-13

    Mitochondria not only produce energy in the form of ATP to support the activities of cells comprising the neurovascular unit, but mitochondrial events, such as depolarization and/or ROS release, also initiate signaling events which protect the endothelium and neurons against lethal stresses via pre-/postconditioning as well as promote changes in cerebral vascular tone. Mitochondrial depolarization in vascular smooth muscle (VSM), via pharmacological activation of the ATP-dependent potassium channels on the inner mitochondrial membrane (mitoKATP channels), leads to vasorelaxation through generation of calcium sparks by the sarcoplasmic reticulum and subsequent downstream signaling mechanisms. Increased release of ROS by mitochondria has similar effects. Relaxation of VSM can also be indirectly achieved via actions of nitric oxide (NO) and other vasoactive agents produced by endothelium, perivascular and parenchymal nerves, and astroglia following mitochondrial activation. Additionally, NO production following mitochondrial activation is involved in neuronal preconditioning. Cerebral arteries from female rats have greater mitochondrial mass and respiration and enhanced cerebral arterial dilation to mitochondrial activators. Preexisting chronic conditions such as insulin resistance and/or diabetes impair mitoKATP channel relaxation of cerebral arteries and preconditioning. Surprisingly, mitoKATP channel function after transient ischemia appears to be retained in the endothelium of large cerebral arteries despite generalized cerebral vascular dysfunction. Thus, mitochondrial mechanisms may represent the elusive signaling link between metabolic rate and blood flow as well as mediators of vascular change according to physiological status. Mitochondrial mechanisms are an important, but underutilized target for improving vascular function and decreasing brain injury in stroke patients. © 2016 American Physiological Society. Compr Physiol 6:1529-1548, 2016.

  12. The potential adverse effect of energy drinks on executive functions in early adolescence

    Directory of Open Access Journals (Sweden)

    Tamara Van Batenburg-Eddes

    2014-05-01

    Full Text Available Introduction. Manufacturers of energy drinks (EDs claim their products improve cognitive performance. Young adolescents are in a critical developmental phase. The impact of ED intake on their development is not yet clear. Therefore, we studied the associations of both caffeine intake and ED consumption with executive functions (EFs, and the role of pubertal status and sleeping problems. Methods. A sample of 509 participants (mean age: 13.1 years, SD 0.85 participated in the study. The level of pubertal development was classified in five pubertal status categories. Participants were asked to report their caffeine (for example coffee and ED consumption for each day of the week. In addition, they indicated sleep quality by reporting problems falling asleep or waking up and/or interrupted sleep. EFs were assessed by self- and parent reports of the Behavior Rating Inventory of Executive Function (BRIEF. Results. Consuming on average one or more ED(s a day was associated with more problems in self-reported behavior regulation and metacognition, and with more problems in parent-reported metacognition. Only high caffeine consumption (two or more cups a day was associated with parent-reported problems with metacognition. The sum of caffeine and ED use was associated with a higher amount of problems with self-reported metacognition and parent reported behavior regulation. The effect estimates for the association between caffeine and ED use combined and EFs did not exceed those of EDs or caffeine separately. Adjusting for pubertal status, gender, educational level, number of sleeping problems and hours of sleep did not change the effect estimates substantially. Conclusion. The observed associations between ED consumption and EFs suggest that regular consumption of EDs - even in moderate amounts – may have a negative impact on daily life behaviors related to EF in young adolescents.

  13. The potential adverse effect of energy drinks on executive functions in early adolescence.

    Science.gov (United States)

    Van Batenburg-Eddes, Tamara; Lee, Nikki C; Weeda, Wouter D; Krabbendam, Lydia; Huizinga, Mariette

    2014-01-01

    Manufacturers of energy drinks (EDs) claim their products improve cognitive performance. Young adolescents are in a critical developmental phase. The impact of ED intake on their development is not yet clear. Therefore, we studied the associations of both caffeine intake and ED consumption with executive functions (EFs), and the role of pubertal status and sleeping problems. A sample of 509 participants (mean age: 13.1 years, SD 0.85; age range: 11-16 years) participated in the study. The level of pubertal development was classified in five pubertal status categories. Participants were asked to report their caffeine (for example coffee) and ED consumption for each day of the week. In addition, they indicated sleep quality by reporting problems falling asleep or waking up and/or interrupted sleep. EFs were assessed by self- and parent reports of the Behavior Rating Inventory of Executive Function (BRIEF). Consuming on average one or more ED(s) a day was associated with more problems in self-reported behavior regulation and metacognition, and with more problems in parent-reported metacognition. Only high caffeine consumption (two or more cups a day) was associated with parent-reported problems with metacognition. The sum of caffeine and ED use was associated with a higher amount of problems with self-reported metacognition and parent reported behavior regulation. The effect estimates for the association between caffeine and ED use combined and EFs did not exceed those of EDs or caffeine separately. Adjusting for pubertal status, gender, educational level, number of sleeping problems and hours of sleep did not change the effect estimates substantially. The observed associations between ED consumption and EFs suggest that regular consumption of EDs-even in moderate amounts-may have a negative impact on daily life behaviors related to EF in young adolescents.

  14. A two-scale model for frictional cracks in 3D fractured brittle media with the extended finite element method

    Science.gov (United States)

    Liu, F.; Borja, R. I.

    2009-12-01

    Stress concentration induced by the heterogeneity in brittle geomaterials is generally considered as the driving force in the evolution of the microstructure (such as the crack and pore microstructure). Specifically, modeling heterogeneity is key to properly predicting the nucleation, coalescence and propagation of micro-cracks in brittle solids. In this paper, we propose a two-scale model for frictional cracks in fractured brittle media. The major crack in the study domain is modeled at a macro level, while the micro-cracks are modeled at a finer scale. The macro-scale behavior is described by a standard boundary value problem. The finer-scale problem is modeled using the notion of representative elementary volume (REV) consisting of a solid volume with distributed micro-cracks. Periodic boundary condition and small strain formulation are assumed in the finer-scale analysis. The scale bridging mechanism is borrowed from the standard homogenization technique. The proposed model is implemented with the extended finite element method. The macro stress at each Gauss point in the finite element formulation is computed as the volume average of finer-scale stresses in each corresponding REV. The macro tangent operator is computed using a perturbation method. For 3D problems, six independent linear perturbation analyses are carried out for each numerical integration point. Our numerical examples capture the nucleation and coalescence of micro-cracks, which can be used to infer the potential propagation direction of the major crack.

  15. A Modified Two-scale Microwave Scattering Model for a Dielectric Randomly Rough Surface(in English

    Directory of Open Access Journals (Sweden)

    Yu Fan

    2015-10-01

    Full Text Available In this paper, we present a Modified Two-Scale Microwave (MTSM scattering model to describe the scattering coefficient of naturally rough surfaces. The surface roughness is assumed to be Gaussian in the proposed model so that the surface height z(x, y can be split into large- and small-scale components by the wavelet packet transform according to electromagnetic wavelength. We used the Kirchhoff Model(KM and Small Perturbation Method (SPM to estimate the backscattering coefficient of large- and small-scale roughness, respectively. The tilting effect caused by the slope of large-scale roughness was corrected when calculating the contribution of backscattering to small-scale roughness. The backscattering coefficient of the MTSM comprised the total backscattering contributions of surfaces with both scales of roughness. The MTSM was tested and validated using the Advanced Integral Equation Model (AIEM for dielectric randomly rough surfaces. The accuracy of the MTSM showed favorable agreement with AIEM, both when the incident angle was less than 30° (θi<30° and when the surface roughness was small (ks=0.354.

  16. Efficiency of the Needle Probe Test for Evaluation of Thermal Conductivity of Composite Materials: Two-Scale Analysis

    Directory of Open Access Journals (Sweden)

    Łydżba Dariusz

    2014-03-01

    Full Text Available The needle probe test, as a thermal conductivity measurement method, has become very popular in recent years. In the present study, the efficiency of this methodology, for the case of composite materials, is investigated based on the numerical simulations. The material under study is a two-phase composite with periodic microstructure of “matrix-inclusion” type. Two-scale analysis, incorporating micromechanics approach, is performed. First, the effective thermal conductivity of the composite considered is found by the solution of the appropriate boundary value problem stated for the single unit cell. Next, numerical simulations of the needle probe test are carried out. In this case, two different locations of the measuring sensor are considered. It is shown that the “equivalent” conductivity, derived from the probe test, is strongly affected by the location of the sensor. Moreover, comparing the results obtained for different scales, one can notice that the “equivalent” conductivity cannot be interpreted as the effective one for the composites considered. Hence, a crude approximation of the effective property is proposed based on the volume fractions of constituents and the equivalent conductivities derived from different sensor locations.

  17. On Energy Functions for String-Like Continuous Curves, Discrete Chains, and Space-Filling One Dimensional Structures

    CERN Document Server

    Hu, Shuangwei; Niemi, Antti J

    2012-01-01

    The theory of string-like continuous curves and discrete chains have numerous important physical applications. Here we develop a general geometrical approach, to systematically derive Hamiltonian energy functions for these objects. In the case of continuous curves, we demand that the energy function must be invariant under local frame rotations, and it should also transform covariantly under reparametrizations of the curve. This leads us to consider energy functions that are constructed from the conserved quantities in the hierarchy of the integrable nonlinear Schr\\"odinger equation (NLSE). We point out the existence of a Weyl transformation that we utilize to introduce a dual hierarchy to the standard NLSE hierarchy. We propose that the dual hierarchy is also integrable, and we confirm this to the first non-trivial order. In the discrete case the requirement of reparametrization invariance is void. But the demand of invariance under local frame rotations prevails, and we utilize it to introduce a discrete va...

  18. RKR1: A computer program implementing the first-order RKR method for determining diatomic molecule potential energy functions

    Science.gov (United States)

    Le Roy, Robert J.

    2017-01-01

    This paper describes computer program RKR1, which implements the first-order semiclassical Rydberg-Klein-Rees procedure for determining the potential energy function for a diatomic molecule from a knowledge of the dependence of the molecular vibrational energies Gv and inertial rotation constants Bv on the vibrational quantum number v. RKR1 allows the vibrational energies and rotational constants to be defined in terms of: (i) conventional Dunham polynomial expansions, (ii) near-dissociation expansions (NDE's), or (iii) the mixed Dunham/NDE "MXR" functions introduced by Tellinghuisen [J Chem Phys 2003; 118: 3532]. Internal convergence tests ascertain and report on the precision of the resulting turning points. For cases in which only vibrational data are available, RKR1 also allows an overall potential to be constructed by combining directly-calculated well widths with inner turning points generated from a Morse function. It can also automatically smooth over irregular or unphysical behavior of the steep inner wall of the potential.

  19. The extended Lennard-Jones potential energy function: A simpler model for direct-potential-fit analysis

    Science.gov (United States)

    Hajigeorgiou, Photos G.

    2016-12-01

    An analytical model for the diatomic potential energy function that was recently tested as a universal function (Hajigeorgiou, 2010) has been further modified and tested as a suitable model for direct-potential-fit analysis. Applications are presented for the ground electronic states of three diatomic molecules: oxygen, carbon monoxide, and hydrogen fluoride. The adjustable parameters of the extended Lennard-Jones potential model are determined through nonlinear regression by fits to calculated rovibrational energy term values or experimental spectroscopic line positions. The model is shown to lead to reliable, compact and simple representations for the potential energy functions of these systems and could therefore be classified as a suitable and attractive model for direct-potential-fit analysis.

  20. Mussel-inspired Fluoro-Polydopamine Functionalization of Titanium Dioxide Nanowires for Polymer Nanocomposites with Significantly Enhanced Energy Storage Capability

    OpenAIRE

    Guanyao Wang; Xingyi Huang; Pingkai Jiang

    2017-01-01

    High-dielectric-constant polymer nanocomposites are demonstrated to show great promise as energy storage materials. However, the large electrical mismatch and incompatibility between nanofillers and polymer matrix usually give rise to significantly reduced breakdown strength and weak energy storage capability. Therefore, rational selection and elaborate functionalization of nanofillers to optimize the performance of polymer nanocomposites are vital. Herein, inspired by adhesive proteins in mu...