WorldWideScience

Sample records for total energy calculations

  1. Total energy calculations and bonding at interfaces

    International Nuclear Information System (INIS)

    Louie, S.G.

    1984-08-01

    Some of the concepts and theoretical techniques employed in recent ab initio studies of the electronic and structural properties of surfaces and interfaces are discussed. Results of total energy calculations for the 2 x 1 reconstructed diamond (111) surface and for stacking faults in Si are reviewed. 30 refs., 8 figs

  2. Total energy calculations for structural phase transformations

    International Nuclear Information System (INIS)

    Ye, Y.Y.; Chan, C.T.; Ho, K.M.; Harmon, B.N.

    1990-01-01

    The structural integrity and physical properties of crystalline solids are frequently limited or enhanced by the occurrence of phase transformations. Martensitic transformations involve the collective displacement of atoms from one ordered state to another. Modern methods to determine the microscopic electronic changes as the atoms move are now accurate enough to evaluate the very small energy differences involved. Extensive first principles calculations for the prototypical martensitic transformation from body-centered cubic (bcc) to closepacked 9R structure in sodium metal are described. The minimum energy coordinate or configuration path between the bcc and 9R structures is determined as well as paths to other competing close-packed structures. The energy barriers and important anharmonic interactions are identified and general conclusions drawn. The calculational methods used to solve the Schrodinger equation include pseudopotentials, fast Fourier transforms, efficient matrix diagnonalization, and supercells with many atoms

  3. Total energy calculations from self-energy models

    International Nuclear Information System (INIS)

    Sanchez-Friera, P.

    2001-06-01

    Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

  4. Impurities in semiconductors: total energy and infrared absorption calculations

    International Nuclear Information System (INIS)

    Yndurain, F.

    1987-01-01

    A new method to calculate the electronic structure of infinite nonperiodic system is discussed. The calculations are performed using atomic pseudopotentials and a basis of atomic Gaussiam wave functions. The Hartree-Fock self consistent equations are solved in the cluster-Bethe lattice system. Electron correlation is partially included in second order pertubation approximation. The formalism is applied to hydrogenated amorphous silicon. Total energy calculations of finite clusters of silicon atom in the presence of impurities, are also presented. The results show how atomic oxygen breaks the covalent silicon silicon bond forming a local configuration similar to that of SiO 2 . Calculations of the infrared absorption due to the presence of atomic oxygen in cristalline silicon are presented. The Born Hamiltonian to calculate the vibrational modes of the system and a simplied model to describe the infrared absorption mechanism are used. The interstitial and the the substitutional cases are considered and analysed. The position of the main infrared absorption peak, their intensities and their isotope shifts are calculated. The results are satisfactory agreement with the available data. (author) [pt

  5. Comparison of stress and total energy methods for calculation of elastic properties of semiconductors.

    Science.gov (United States)

    Caro, M A; Schulz, S; O'Reilly, E P

    2013-01-16

    We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.

  6. A comment on the calculation of the total-factor energy efficiency (TFEE) index

    International Nuclear Information System (INIS)

    Chang, Ming-Chung

    2013-01-01

    This study provides a no-output growth model to conveniently calculate the total-factor energy efficiency (TFEE) index originally proposed by Hu and Wang (2006). The TFEE index serves as a very well-known and popular means of estimating overall energy efficiency. While many previous studies have used the indicator of energy inefficiency, including the indicator of energy intensity (i.e., Energy input/Gross Domestic Product (GDP)) to measure energy efficiency, Hu and Kao (2007) point out that the indicator of energy intensity is not only a partial-factor energy efficiency indicator, but that this partial-factor ratio is also quite inappropriate for analyzing the impact of changing energy use over time. The TFEE index overcomes the disadvantage of the indicator of energy intensity as mentioned above, but five steps are needed to calculate the TFEE score. In this study, we provide a no-output growth model to conveniently calculate the TFEE score. Furthermore, we extend this no-output growth model to an output growth model. This study concludes that the output growth model not only makes it easier to calculate the TFEE index than the model proposed by Hu and Wang (2006) and Hu and Kao (2007), but that it can also obtain better TFEE scores. - Highlights: ► The comment is on the total-factor energy efficiency (TFEE) index. ► Two extension models are no-output growth model and output growth model. ► The model in this study makes it easier to calculate the TFEE index.

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

    Science.gov (United States)

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

    2016-02-15

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

  8. A constrained optimization algorithm for total energy minimization in electronic structure calculations

    International Nuclear Information System (INIS)

    Yang Chao; Meza, Juan C.; Wang Linwang

    2006-01-01

    A new direct constrained optimization algorithm for minimizing the Kohn-Sham (KS) total energy functional is presented in this paper. The key ingredients of this algorithm involve projecting the total energy functional into a sequence of subspaces of small dimensions and seeking the minimizer of total energy functional within each subspace. The minimizer of a subspace energy functional not only provides a search direction along which the KS total energy functional decreases but also gives an optimal 'step-length' to move along this search direction. Numerical examples are provided to demonstrate that this new direct constrained optimization algorithm can be more efficient than the self-consistent field (SCF) iteration

  9. A Gaussian quadrature method for total energy analysis in electronic state calculations

    Science.gov (United States)

    Fukushima, Kimichika

    This article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss-Legendre and Gauss-Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked-up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one-center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one-center integrals, sample calculations are carried out for Li2.

  10. Classical calculation of the total ionization energy of helium-like atoms

    International Nuclear Information System (INIS)

    Karastoyanov, A.

    1990-01-01

    Quantum mechanics rejects the classical modelling of microworld. One of the reasons is that the Bohr's rules can not be applied for many-electron atoms and molecules. But the many-body problem in classical mechanics has no analytical solution even for 3 particles. Numerical solutions should be used. The quantum Bohr's rule expressing the moment of momentum conservation for two particles is invalid in more complicated cases. Yet Bohr reached some success for helium-like atoms. The Bohr's formula concerning helim-like atoms is deduced again in this paper and its practical reliability is analyzed with contemporary data. The binding energy of the system is obtained in the simple form E=(Z-1/4) 2 α 2 mc 2 , where Z is the atomic number, α - the fine structure constant, M - the electron mass and c - the light speed in vacuum. The calculated values are compared with experimental data on the total ionization energy of the helium-like atoms from 2 He 4 to 29 Cu 64 . The error decreases quickly with the increasing of atomic mass, reaching zero for Cu. This indicated that the main source of error is the nucleus motion. The role of other possible causes is analyzed and proves negligible. (author). 1 tab, 4 refs

  11. Mechanical properties of carbynes investigated by ab initio total-energy calculations

    DEFF Research Database (Denmark)

    Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola

    2012-01-01

    As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear...

  12. Efficient k⋅p method for the calculation of total energy and electronic density of states

    OpenAIRE

    Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

  13. Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

    DEFF Research Database (Denmark)

    Patrick, Christopher; Thygesen, Kristian Sommer

    2016-01-01

    In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

  14. Harris functional and related methods for calculating total energies in density-functional theory

    International Nuclear Information System (INIS)

    Averill, F.W.; Painter, G.S.

    1990-01-01

    The simplified energy functional of Harris has given results of useful accuracy for systems well outside the limits of weakly interacting fragments for which the method was originally proposed. In the present study, we discuss the source of the frequent good agreement of the Harris energy with full Kohn-Sham self-consistent results. A procedure is described for extending the applicability of the scheme to more strongly interacting systems by going beyond the frozen-atom fragment approximation. A gradient-force expression is derived, based on the Harris functional, which accounts for errors in the fragment charge representation. Results are presented for some diatomic molecules, illustrating the points of this study

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  16. Landfill Gas Energy Benefits Calculator

    Science.gov (United States)

    This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.

  17. First principles total energy calculations of the structural and electronic properties of ScxGa1-xN

    International Nuclear Information System (INIS)

    Moreno-Armenta, Maria Guadalupe; Mancera, Luis; Takeuchi, Noboru

    2003-01-01

    Using first principles total energy calculations within the the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural and electronic properties of Sc x Ga 1-x N, with Sc concentrations varying from 0% up to 100%. In particular we have studied the relative stability of several configurations of Sc x Ga 1-x N in wurtzite-like structures (the ground state configuration of GaN), or in rocksalt-like structures (the ground state configuration of ScN). It is found that for Sc concentrations less than ∼65%, the favored structure is a wurtzite-like one, while for Sc concentrations greater than ∼65%, the favored structure is a NaCl-like structure. It is also found that for the wurtzite-like crystals, the fundamental gap is large and direct. For the rocksalt crystals the fundamental gap is small and indirect, but with an additional larger direct gap. In agreement with the experiments of Little and Kordesch [Appl. Phys. Lett. 78, 2891 (2001)] we found a decrease of the band gap with the increase of the Sc concentration. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

  18. Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides

    International Nuclear Information System (INIS)

    Yang, Zhong-Zhi; Lin, Xiao-Ting; Zhao, Dong-Xia

    2016-01-01

    Highlights: • ABEEMσπ/MM method can be used to fast and accurately calculate the molecular total energy. • The energy obtained by ABEEMσπ/MM is in fair agreement with those from MP2/6-311++G(d, p). • ABEEMσπ charge can represent the anisotropy of the partial atomic charge. - Abstract: A new ABEEMσπ/MM method for fast calculation of molecular total energy is established by combining ABEEMσπ model with force field representation, where ABEEMσπ is the atom-bond electronegativity equalization model at the σπ level. The calibrated parameters are suitable and transferable. This paper demonstrates that the total molecular energies for series of alcohols, aldehydes, carboxylic acids and peptides calculated by ABEEMσπ/MM method are in fair agreement with those obtained from calculations of ab initio MP2/6-311++G(d, p) method with mean absolute deviation (MAD) being 1.45 kcal/mol and their linear correlation coefficients being 1.0000. Thus it opens good prospects for wide applications to chemical and biological systems.

  19. Biogas - the calculable energy

    Science.gov (United States)

    Kith, Károly; Nagy, Orsolya; Balla, Zoltán; Tamás, András

    2015-04-01

    EU actions against climate change are rising energy prices, both have emphasized the use of renewable energy,increase investments and energy efficiency. A number of objectives formulated in the EC decree no. 29/2009 by 2020. This document is based on the share of renewable energies in energy consumption should be increased to 20% (EC, 2009). The EU average is 20% but the share of renewables vary from one member state to another. In Hungary in 2020, 14.65% renewable energy share is planned to be achieved. According to the latest Eurostat data, the share of renewable energy in energy consumption of the EU average was 14.1%, while in Hungary, this share was 9.6% in 2012. (EUROSTAT, 2014). The use of renewable energy plant level is influenced by several factors. The most important of these is the cost savings and efficiency gains. Hungarian investments in renewable energy production usually have high associated costs and the payback period is substantially more than five years, depending on the support rate. For example, the payback period is also influenced by the green electricity generated feed prices, which is one of the lowest in Hungary compared the Member States of the European Union. Consequently, it is important to increase the production of green energy. Nowadays, predictable biogas energy is an outstanding type of decentralized energy production. It follows directly that agricultural by-products can be used to produce energy and they also create jobs by the construction of a biogas plant. It is important to dispose of and destroy hazardous and noxious substances in energy production. It follows from this that the construction of biogas plants have a positive impact, in addition to green energy which is prepared to reduce the load on the environment. The production of biogas and green electricity is one of the most environment friendly forms of energy production. Biogas production also has other important ecological effects, such as the substitution of

  20. Calculation of total free energy yield as an alternative approach for predicting the importance of potential chemolithotrophic reactions in geothermal springs.

    Science.gov (United States)

    Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P

    2012-08-01

    To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs. © 2012 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.

  1. Calculation of proton total reaction cross sections for some target nuclei in incident energy range of 10-600 MeV

    International Nuclear Information System (INIS)

    Bueyuekuslu, H.; Kaplan, A.; Aydin, A.; Tel, E.; Yildirim, G.

    2010-01-01

    In this study, proton total reaction cross sections have been investigated for some isotopes such as 12 C, 27 Al, 9 Be, 16 O, 181 Ta, 197 Au, 6 Li, and 14 N by a proton beam up to 600 MeV. Calculation of the proton total cross sections has been carried out by the analytic expression formulated by M.A. Alvi by using Coulomb-modified Glauber theory with the Helm model nuclear form factor. The obtained results have been discussed and compared with the available experimental data and found to be in agreement with each other.

  2. PFP total process throughput calculation and basis of estimate

    International Nuclear Information System (INIS)

    SINCLAIR, J.C.

    1999-01-01

    The PFP Process Throughput Calculation and Basis of Estimate document provides the calculated value and basis of estimate for process throughput associated with material stabilization operations conducted in 234-52 Building. The process throughput data provided reflects the best estimates of material processing rates consistent with experience at the Plutonium Finishing Plant (PFP) and other U.S. Department of Energy (DOE) sites. The rates shown reflect demonstrated capacity during ''full'' operation. They do not reflect impacts of building down time. Therefore, these throughput rates need to have a Total Operating Efficiency (TOE) factor applied

  3. Institutional total energy case studies

    Energy Technology Data Exchange (ETDEWEB)

    Wulfinghoff, D.

    1979-07-01

    Profiles of three total energy systems in institutional settings are provided in this report. The plants are those of Franciscan Hospital, a 384-bed facility in Rock Island, Illinois; Franklin Foundation Hospital, a 100-bed hospital in Franklin, Louisiana; and the North American Air Defense Command Cheyenne Mountain Complex, a military installation near Colorado Springs, Colorado. The case studies include descriptions of plant components and configurations, operation and maintenance procedures, reliability, relationships to public utilities, staffing, economic efficiency, and factors contributing to success.

  4. Computer Package for Graphite Total Cross-Section Calculations

    International Nuclear Information System (INIS)

    Adib, M.; Fathalla, M.

    2008-01-01

    An additive formula is given which allows calculating the contribution of the total neut.>neutron transmission through crystalline graphite. The formula takes into account the graphite form of poly or pyrolytic crystals and its parameters. Computer package Graphite has been designed in order to provide the required calculations in the neutron energy range from 0.1 MeV to 10 eV. The package includes three codes: PCG (Polycrystalline Graphite), PG (Pyrolytic Graphite) and HOPG (Highly Oriented Pyrolytic Graphite) for calculating neutron transmission through fine graphite powder (polycrystalline), neutron transmission and removal coefficient of PG crystal in terms of its mosaic spread for neutrons incident along its c-axis and the transmission of neutrons incident on HOPG crystal at different angles, respectively. For comparison of the experimental neutron transmission data with the calculated values, the program takes into consideration the effect of both wavelength and neutron beam divergence in either 2 constant wavelength spread mode (δλ=constant) or constant wavelength resolution mode (δλ/λ=constant). In order to check the validity for application of computer package Graphite in cross-section calculations, a comparison between calculated values with the available experimental data were carried out. An overall agreement is indicated with an accuracy sufficient for determine the neutron transmission characteristics

  5. Atomic resonances above the total ionization energy

    International Nuclear Information System (INIS)

    Doolen, G.

    1975-01-01

    A rigorous result obtained using the theory associated with dilatation analytic potentials is that by performing a complex coordinate rotation, r/subj/ → r/subj/e/subi//sup theta/, on a Hamiltonian whose potential involves only pairwise Coulombic interactions, one can show that when theta = π/2, no complex eigenvalues (resonances) appear whose energies have a real part greater than the total ionization energy of the atomic system. This appears to conflict with experimental results of Walton, Peart, and Dolder, who find resonance behavior above the total ionization energy of the H -- system and also the theoretical stabilization results of Taylor and Thomas for the same system. A possible resolution of this apparent conflict is discussed and a calculation to check its validity is proposed

  6. Multicavity SCRF calculation of ion hydration energies

    International Nuclear Information System (INIS)

    Diercksen, B.H.F.; Karelson, M.; Tamm, T.

    1994-01-01

    The hydration energies of the proton, hydroxyl ion, and several inorganic ions were calculated using the multicavity self-consistent reaction field (MCa SCRF) method developed for the quantum-mechanical modeling of rotationally or flexible systems in dielectric media. The ionic complexes H 3 O + (H2O) 4 , OH - (H2O) 4 , NH + 4 (H2O) 4 , and Hal - (H2O) 4 , where Hal = F, Cl, or Br, have been studied. Each complex was divided between five spheres, corresponding to the central ion and four water molecules in their first coordination sphere, respectively. Each cavity was surrounded by a polarizable medium with the dielectric permittivity of water at room temperature (80). The ionic hydration energies of ions were divided into specific and nonspecific parts. After accounting for the cavity-formation energy using scaled particle theory, good agreement between the total calculated and experimental hydration energies was obtained for all ions studied

  7. PFP total operating efficiency calculation and basis of estimate

    International Nuclear Information System (INIS)

    SINCLAIR, J.C.

    1999-01-01

    The purpose of the Plutonium Finishing Plant (PFP) Total Operating Efficiency Calculation and Basis of Estimate document is to provide the calculated value and basis of estimate for the Total Operating Efficiency (TOE) for the material stabilization operations to be conducted in 234-52 Building. This information will be used to support both the planning and execution of the Plutonium Finishing Plant (PFP) Stabilization and Deactivation Project's (hereafter called the Project) resource-loaded, integrated schedule

  8. The total energy policy in Flanders

    International Nuclear Information System (INIS)

    Bouma, J.W.J.

    1994-01-01

    The policy of the Flemish region (Belgium) with regard to the total energy principle are presented. An overview of the main policy instruments to support energy saving and environmental-friendly investments as well as the development of new technologies is given. The total energy policy of the Flanders Region forms part of the general Flemish (energy) policy. (A.S.)

  9. Total energy system in the future

    International Nuclear Information System (INIS)

    Hijikata, K.

    1994-01-01

    The possibility of improving the thermal efficiency of energy systems from an exergy point of view is discussed. In total energy systems, we should employ multi-pass recycling consisting of thermal and chemical energies. The recycling system is supported by electrical energy, which is provided by a renewable energy source or by excess commercial electric power. This total energy system should be considered not only in one country, but all around the globe. (author). 6 figs., 4 tabs., 8 refs

  10. Detection limit calculations for different total reflection techniques

    International Nuclear Information System (INIS)

    Sanchez, H.J.

    2000-01-01

    In this work, theoretical calculations of detection limits for different total-reflection techniques are presented.. Calculations include grazing incidence (TXRF) and gracing exit (GEXRF) conditions. These calculations are compared with detection limits obtained for conventional x-ray fluorescence (XRF). In order to compute detection limits the Shiraiwa and Fujino's model to calculate x-ray fluorescence intensities was used. This model made certain assumptions and approximations to achieve the calculations, specially in the case of the geometrical conditions of the sample, and the incident and takeoff beams. Nevertheless the calculated data of detection limits for conventional XRF and total-reflection XRF show a good agreement with previous results. The model proposed here allows to analyze the different sources of background and the influence of the excitation geometry, which contribute to the understanding of the physical processes involved in the XRF analysis by total reflection. Finally, a comparison between detection limits in total-reflection analysis at grazing incidence and at grazing exit is carried out. Here a good agreement with the theoretical predictions of the reversibility principle is found, showing that detection limits are similar for both techniques. (author)

  11. Analytical calculations of the efficiency of gamma scintillators total efficiency for coaxial disk sources

    Energy Technology Data Exchange (ETDEWEB)

    Selim, Y S; Abbas, M I; Fawzy, M A [Physics Department, Faculty of Science, Alexandria University, Aleaxndria (Egypt)

    1997-12-31

    Total efficiency of clad right circular cylindrical Nal(TI) scintillation detector from a coaxial isotropic radiating circular disk source has been calculated by the of rigid mathematical expressions. Results were tabulated for various gamma energies. 2 figs., 5 tabs.

  12. The Calculation Of Total Radioactivity Of Kartini Reactor Fuel Element

    International Nuclear Information System (INIS)

    Budisantoso, Edi Trijono; Sardjono, Y.

    1996-01-01

    The total radioactivity of Kartini reactor fuel element has been calculated by using ORIGEN2. In this case, the total radioactivity is the sum of alpha, beta, and gamma radioactivity from activation products nuclides, actinide nuclides and fission products nuclides in the fuel element. The calculation was based on irradiation history of fuel in the reactor core. The fuel element no 3203 has location history at D, E, and F core zone. The result is expressed in graphics form of total radioactivity and photon radiations as function of irradiation time and decay time. It can be concluded that the Kartini reactor fuel element in zone D, E, and F has total radioactivity range from 10 Curie to 3000 Curie. This range is for radioactivity after decaying for 84 days and that after reactor shut down. This radioactivity is happened in the fuel element for every reactor operation and decayed until the fuel burn up reach 39.31 MWh. The total radioactivity emitted photon at the power of 0.02 Watt until 10 Watt

  13. Microscopic calculations of λ single particle energies

    International Nuclear Information System (INIS)

    Usmani, Q. N.

    1998-01-01

    Λ binding energy data for total baryon number A ≤ 208 and for Λ angular momenta ell Λ ≤ 3 are analyzed in terms of phenomenological (but generally consistent with meson-exchange) ΛN and ΛNN potentials. The Fermi-Hypernetted-Chain technique is used to calculate the expectation values for the Λ binding to nuclear matter. Accurate effective ΛN and ΛNN potentials are obtained which are folded with the core nucleus nucleon densities to calculate the Λ single particle potential U Λ (r). We use a dispersive ΛNN potential but also include an explicit ρ dependence to allow for reduced repulsion in the surface, and the best fits have a large ρ dependence giving consistency with the variational Monte Carlo calculations for Λ 5 He. The exchange fraction of the ΛN space-exchange potential is found to be 0.2-0.3 corresponding to m Λ * ≅ (0.74-0.82)m Λ . Charge symmetry breaking is found to be significant for heavy hypernuclei with a large neutron excess, with a strength consistent with that obtained from the A = 4 hypernuclei

  14. Calculating zeros: Non-equilibrium free energy calculations

    International Nuclear Information System (INIS)

    Oostenbrink, Chris; Gunsteren, Wilfred F. van

    2006-01-01

    Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

  15. Thermodynamic calculation of a district energy cycle

    International Nuclear Information System (INIS)

    Hoehlein, B.; Bauer, A.; Kraut, G.; Scherberich, F.D.

    1975-08-01

    This paper presents a calculation model for a nuclear district energy circuit. Such a circuit means the combination of a steam reforming plant with heat supply from a high-temperature nuclear reactor and a methanation plant with heat production for district heating or electricity production. The model comprises thermodynamic calculations for the endothermic methane reforming reaction as well as the exothermic CO-hydrogenation in adiabatic reactors and allows the optimization of the district energy circuit under consideration. (orig.) [de

  16. Comparative risk assessment of total energy systems

    International Nuclear Information System (INIS)

    Soerensen, B.

    1982-01-01

    The paper discusses a methodology for total impact assessment of energy systems, ideally evaluating all the impacts that a given energy system has on the society in which it is imbedded or into which its introduction is being considered. Impacts from the entire energy conversion chain ('fuel cycle' if the system is fuel-based), including energy storage, transport and transmission, as well as the institutions formed in order to manage the system, should be compared on the basis of the energy service provided. A number of impacts are considered, broadly classified as impacts on satisfaction of biological needs, on health, on environment, on social relations and on the structure of society. Further considerations include impacts related to cost and resilience, and, last but not least, impacts on global relations. The paper discusses a number of published energy studies in the light of the comparative impact assessment methodology outlined above. (author)

  17. Good Practices in Free-energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

    2013-01-01

    As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

  18. A multisite interaction expansion of the total energy in metals

    International Nuclear Information System (INIS)

    Sowa, E.C.; Gonis, A.

    1994-01-01

    The local-density approximation provides a proper setting for the decomposition of total energy into many-body (many-atom) contributions. Multiple scattering theory in turn provides a convenient framework for carrying out this process. We illustrate this concept with calculations on a linear chain of atoms in bulk copper

  19. Calculations of energy consumption in ventilation systems

    Energy Technology Data Exchange (ETDEWEB)

    Kreslins, Andris; Ramata, Anna [Riga Technical University (Latvia)], e-mail: kreslins@rbf.rtu.lv, email: Anna.Ramata@rtu.lv

    2011-07-01

    Energy cost is an important economic factor in the food industry production process. With the rising price of energy, a reduction in energy consumption would greatly impact production and the end product. The aim of this study was to develop a methodology for optimizing energy consumption. A comparison between a traditional ventilation system and a mechanical system was carried out; the necessary enthalpy for heating the air supply and thermal energy consumption were calculated and compared for both systems during the heating season, from October to April, using climatological data for Latvia. Results showed that energy savings of 46% to 87% can be achieved by applying the methodology in the design of industrial buildings; in addition, a well-designed ventilation system increases the workers' productivity. This study presented a methodology which can optimize energy consumption in the food industry sector.

  20. To the calculation of differential and total cross sections of γπ interactions

    International Nuclear Information System (INIS)

    Duplij, S.A.

    1980-01-01

    The differential and total cross sections of different charge channels of the γπ→ππ process are calculated. At the threshold energies the vector dominance model predicts twice as large values of the total cross sections than the current algebra. In resonance the total cross section of photoproduction on a neutral pion is 10-50 μb, on a charged pion - 5-10μb, at near-threshold energies (Esub(γ)=300-600 MeV) both cross sections are of the 20-40 nb order. For the γπ→ππ process the differential cross sections according to the invariant mass of two pions are obtained for different charge channels. At the threshold energies the total cross sections of the γπ→ππ process is of the 0.1-1 nb order

  1. Calculating Free Energies Using Average Force

    Science.gov (United States)

    Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

  2. Experimental verification of stored energy calculations

    International Nuclear Information System (INIS)

    Hann, C.R.; Christensen, J.A.; Lanning, D.D.; Marshall, R.K.; Williford, R.E.

    1975-01-01

    A description is provided of irradiation tests designed to provide data needed to verify existing steady state fuel performance codes. The tests are being conducted in the Halden Reactor, and are designed to provide data pertinent to stored energy calculations over a range of linear heat ratings utilized in contemporary power reactors

  3. Calculation of total cross sections for electron and positron scattering on sodium and potassium

    International Nuclear Information System (INIS)

    McCarthy, I.E.; Ratnavelu, K.; Zhou, Y.

    1993-02-01

    Total cross sections for electron and positron scattering on sodium and potassium are calculated at various energies and compared with experiment. The method use is the coupled-channels-optical method with the equivalent-local polarisation potential, which takes all channels into account. For electrons the calculations are checked by comparison with coupled-channels-optical calculations using a detailed polarisation potential that makes only one approximation, that of weak coupling in the ionisation space. The polarisation potential for positrons includes effects of ionisation and positronium formation. 13 refs., 2 tabs

  4. Medium properties and total energy coupling in underground explosions

    International Nuclear Information System (INIS)

    Kurtz, S.R.

    1975-01-01

    A phenomenological model is presented that allows the direct calculation of the effects of variations in medium properties on the total energy coupling between the medium and an underground explosion. The model presented is based upon the assumption that the shock wave generated in the medium can be described as a spherical blast wave at early times. The total energy coupled to the medium is then simply the sum of the kinetic and internal energies of this blast wave. Results obtained by use of this model indicate that the energy coupling is more strongly affected by the medium's porosity than by its water content. These results agree well with those obtained by summing the energy deposited by the blast wave as a function of range

  5. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Science.gov (United States)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

    2016-07-01

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  6. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby, E-mail: bka.ism@gmail.com [Atomic and Molecular Physics Lab, Department of Applied Physics, Indian School of Mines, Dhanbad (India)

    2016-07-21

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  7. Total Longitudinal Moment Calculation and Reliability Analysis of Yacht Structures

    Science.gov (United States)

    Zhi, Wenzheng; Lin, Shaofen

    In order to check the reliability of the yacht in FRP (Fiber Reinforce Plastic) materials, in this paper, the vertical force and the calculation method of the overall longitudinal bending moment on yacht was analyzed. Specially, this paper focuses on the impact of speed on the still water bending moment on yacht. Then considering the mechanical properties of the cap type stiffeners in composite materials, the ultimate bearing capacity of the yacht has been worked out, finally the reliability of the yacht was calculated with using response surface methodology. The result can be used in yacht design and yacht driving.

  8. Relativistic total and differential cross section proton--proton electron--positron pair production calculation

    International Nuclear Information System (INIS)

    Rubinstein, J.E.

    1976-01-01

    Circle Feynman diagrams for a specific permutation of variables along with their corresponding algebraic expressions are presented to evaluate [H] 2 for proton-proton electron-positron pair production. A Monte Carlo integration technique is introduced and is used to set up the multiple integral expression for the total pair production cross section. The technique is first applied to the Compton scattering problem and then to an arbitrary multiple integral. The relativistic total cross section for proton-proton electron-positron pair production was calculated for eight different values of incident proton energy. A variety of differential cross sections were calculated for the above energies. Angular differential cross section distributions are presented for the electron, positron, and proton. Invariant mass differential cross section distributions are done both with and without the presence of [H] 2 . Both WGHT and log 10 (TOTAL) distributions were also obtained. The general behavioral trends of the total and differential cross sections for proton-proton electron-positron pair production are presented. The range of validity for this calculation is from 0 to about 200 MeV

  9. Calculation of the band gap energy of ionic crystals

    International Nuclear Information System (INIS)

    Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

    1998-01-01

    The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

  10. First calculation of the deuteron binding energy

    International Nuclear Information System (INIS)

    Schaegger, B.

    2012-01-01

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

  11. Ecological total-factor energy efficiency of regions in China

    International Nuclear Information System (INIS)

    Li Lanbing; Hu Jinli

    2012-01-01

    Most existing energy efficiency indices are computed without taking into account undesirable outputs such as CO 2 and SO 2 emissions. This paper computes the ecological total-factor energy efficiency (ETFEE) of 30 regions in China for the period 2005–2009 through the slack-based model (SBM) with undesirable outputs. We calculate the ETFEE index by comparing the target energy input obtained from SBM with undesirable outputs to the actual energy input. Findings show that China's regional ETFEE still remains a low level of around 0.600 and regional energy efficiency is overestimated by more than 0.100 when not looking at environmental impacts. China's regional energy efficiency is extremely unbalanced: the east area ranks first with the highest ETFEE of above 0.700, the northeast and central areas follow, and the west area has the lowest ETFEE of less than 0.500. A monotone increasing relation exists between the area's ETFEE and China's per capita GDP. The truncated regression model shows that the ratio of R and D expenditure to GDP and the degree of foreign dependence have positive impacts, whereas the ratio of the secondary industry to GDP and the ratio of government subsidies for industrial pollution treatment to GDP have negative effects, on the ETFEE. - Highlights: ► Most energy efficiency indices ignore undesirable outputs such as CO 2 and SO 2 emissions. ► The ecological total-factor energy efficiency (ETFEE) is computed by slack-based model (SBM). ► The datasets contains 30 regions in China for the period 2005–2009. ► China's regional energy efficiency is extremely unbalanced. ► A monotone increasing relation exists between ETFEE and per capita GDP.

  12. Free-Energy Calculations. A Mathematical Perspective

    Science.gov (United States)

    Pohorille, Andrzej

    2015-01-01

    conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.

  13. Technique of calculating the total effectiveness of capital investments and basic funds in the gas industry

    Energy Technology Data Exchange (ETDEWEB)

    Shamis, L V

    1978-01-01

    An examination is made of the method of calculating and using the indicators for total effectiveness of capital investments of the gas industry. Fundamentals of the calculations assume modeling the effectiveness of reproduction of the basic production funds of the sector. An example is given of calculating the long-term coefficient for total effectiveness.

  14. Calculations of nuclear energies using the energy density formalism

    International Nuclear Information System (INIS)

    Pu, W.W.T.

    1975-01-01

    The energy density formalism (EDF) is used to investigate two problems. In this formalism the energy of the nucleus is expressed as a functional of its density. The nucleus energy is obtained by minimizing the functional with respect to the density. The first problem has to do with the stability of nuclei having shapes of different degrees of central depression (bubble shapes). It is shown that the bubble shapes are energetically favorable only for unrealistically large nuclei. Particularly, the super heavy nucleus that has been suggested (Z = 114, N = 184) prefers a shape with constant central density. These results are in good agreement with earlier calculations using the liquid drop model. The second problem concerns an anomaly detected experimentally in the isotope shift of mercury. The isotope shifts among a long chain of mercury isotopes show a sudden change as the neutron number is reduced. In particular, the experimental result suggests that the effective size of the charge distributions of 183 Hg and 185 Hg are as large as that of 196 Hg. Such sudden changes in other nuclei have been attributed to a sudden onset of permanent quadruple deformation. In the case of mercury there is no experimental evidence for deformed shapes. It was, therefore, suggested that the proton distribution might develop a central depression in the lighter isotopes. The EDF is used to investigate the mercury isotope shift anomaly following the aforementioned suggestion. Specifically, nucleon densities with different degrees of central depression are generated. Energies corresponding to these densities are obtained. To allow for shell effects, nucleon densities are obtained from single-particle wave functions. Calculations are made for a few mercury isotopes, especially for 184 Hg. The results are that in all cases the energy is lower for densities corresponding to a solid spherical shape

  15. Managing total corporate electricity/energy market risks

    International Nuclear Information System (INIS)

    Henney, A.; Keers, G.

    1998-01-01

    The banking industry has developed a tool kit of very useful value at risk techniques for hedging risk, but these techniques must be adapted to the special complexities of the electricity market. This paper starts with a short history of the use of value-at-risk (VAR) techniques in banking risk management and then examines the specific and, in many instances, complex risk management challenges faced by electric companies from the behavior of prices in electricity markets and from the character of generation and electric retailing risks. The third section describes the main methods for making VAR calculations along with an analysis of their suitability for analyzing the risks of electricity portfolios and the case for using profit at risk and downside risk as measures of risk. The final section draws the threads together and explains how to look at managing total corporate electricity market risk, which is a big step toward managing total corporate energy market risk

  16. Low-energy levels calculation for 193Ir

    International Nuclear Information System (INIS)

    Zahn, Guilherme Soares; Zamboni, Cibele Bugno; Genezini, Frederico Antonio; Mesa-Hormaza, Joel; Cruz, Manoel Tiago Freitas da

    2006-01-01

    In this work, a model based on single particle plus pairing residual interaction was used to study the low-lying excited states of the 193 Ir nucleus. In this model, the deformation parameters in equilibrium were obtained by minimizing the total energy calculated by the Strutinsky prescription; the macroscopic contribution to the potential was taken from the Liquid Droplet Model, with the shell and paring corrections used as as microscopic contributions. The nuclear shape was described using the Cassinian ovoids as base figures; the single particle energy spectra and wave functions for protons and neutrons were calculated in a deformed Woods-Saxon potential, where the parameters for neutrons were obtained from the literature and the parameters for protons were adjusted in order to describe the main sequence of angular momentum and parity of the band heads, as well as the proton binding energy of 193 Ir. The residual pairing interaction was calculated using the BCS prescription with Lipkin-Nogami approximation. The results obtained for the first three band heads (the 3/2 + ground state, the 1/2 + excited state at E ∼ 73 keV and the the 11/2 - isomeric state at E ∼ 80 keV) showed a very good agreement, but the model so far greatly overestimated the energy of the next band head, a 7/2 - at E ∼ 299 keV. (author)

  17. Danish Sector Guide for Calculation of the Actual Energy Consumption

    DEFF Research Database (Denmark)

    Mortensen, Lone Hedegaard

    2016-01-01

    , the innovation network for sustainable construction, InnoBYG started work on a Danish sector guide for the calculation of actual energy consumption in relation to upgrading of buildings. The focus was to make a common guide for energy calculations that can be used by consultants performing calculations...... consumption compared with the estimated energy demand by calculation. The paper concludes that the result of an energy calculation should not be given as a single figure but rather as a spread between the best and worst case for the assumed conditions. Finally, a brief update on current actions is given...... related to the sector guide for calculation of actual energy consumption. Keywords – Energy calculations, actual energy consumption, energy perfomance...

  18. Relativistic total energy and chemical potential of heavy atoms and positive ions

    International Nuclear Information System (INIS)

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

    1984-01-01

    The relativistic Thomas-Fermi theory, with a finite nucleus, is used to study the variation of the chemical potential μ with atomic number Z and number of electrons N (N <= Z). The difference between the total energy of positive ions and that of the corresponding neutral atom has been obtained. The scaling predictions are confirmed by numerical calculations. The first principles calculation of the relativistic Thomas-Fermi total energy of neutral atoms is also studied. (author)

  19. Impact of the total absorption gamma-ray spectroscopy on FP decay heat calculations

    International Nuclear Information System (INIS)

    Yoshida, Tadashi; Tachibana, Takahiro; Katakura, Jun-ichi

    2004-01-01

    We calculated the average β- and γ-ray energies, E β and E γ , for 44 short-lived isotopes of Rb, Sr, Y, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm and Eu from the data by Greenwood et al, who measured the β-feed in the decay of these nuclides using the total absorption γ-ray spectrometer. These E β and E γ were incorporated into the decay files from JENDL, JEF2.2 and ENDF-B/VI, and the decay heats were calculated. The results were compared with the integral measurements by the University of Tokyo, ORNL and Lowell. In the case of JENDL, where the correction for the so-called Pandemonium effect is applied on the basis of the gross theory, the very good agreement is no longer maintained. The γ-ray component is overestimated in the cooling time range from 3 to 300 seconds, suggesting a kind of an over-correction as for the Pandemonium effect. We have to evaluate both the applicability of the TAGS results and the correction method itself in order to generate a more consistent data basis for decay heat summation calculations. (author)

  20. Combining total energy and energy industrial center concepts to increase utilization efficiency of geothermal energy

    Science.gov (United States)

    Bayliss, B. P.

    1974-01-01

    Integrating energy production and energy consumption to produce a total energy system within an energy industrial center which would result in more power production from a given energy source and less pollution of the environment is discussed. Strong governmental support would be required for the crash drilling program necessary to implement these concepts. Cooperation among the federal agencies, power producers, and private industry would be essential in avoiding redundant and fruitless projects, and in exploiting most efficiently our geothermal resources.

  1. Low-energy calculations for nuclear photodisintegration

    Directory of Open Access Journals (Sweden)

    Deflorian S.

    2016-01-01

    Full Text Available In the Standard Solar Model a central role in the nucleosynthesis is played by reactions of the kind XZ1A11+XZ2A22→YZ1+Z2A1+A2+γ${}_{{Z_1}}^{{A_1}}{X_1} + {}_{{Z_2}}^{{A_2}}{X_2} \\to {}_{{Z_1} + {Z_2}}^{{A_1} + {A_2}}Y + \\gamma $, which enter the proton-proton chains. These reactions can also be studied through the inverse photodisintegration reaction. One option is to use the Lorentz Integral Transform approach, which transforms the continuum problem into a bound state-like one. A way to check the reliability of such methods is a direct calculation, for example using the Kohn Variational Principle to obtain the scattering wave function and then directly calculate the response function of the reaction.

  2. Total-factor energy efficiency in developing countries

    International Nuclear Information System (INIS)

    Zhang Xingping; Cheng Xiaomei; Yuan Jiahai; Gao Xiaojun

    2011-01-01

    This paper uses a total-factor framework to investigate energy efficiency in 23 developing countries during the period of 1980-2005. We explore the total-factor energy efficiency and change trends by applying data envelopment analysis (DEA) window, which is capable of measuring efficiency in cross-sectional and time-varying data. The empirical results indicate that Botswana, Mexico and Panama perform the best in terms of energy efficiency, whereas Kenya, Sri Lanka, Syria and the Philippines perform the worst during the entire research period. Seven countries show little change in energy efficiency over time. Eleven countries experienced continuous decreases in energy efficiency. Among five countries witnessing continuous increase in total-factor energy efficiency, China experienced the most rapid rise. Practice in China indicates that effective energy policies play a crucial role in improving energy efficiency. Tobit regression analysis indicates that a U-shaped relationship exists between total-factor energy efficiency and income per capita. - Research Highlights: → To measure the total-factor energy efficiency using DEA window analysis. → Focus on an application area of developing countries in the period of 1980-2005. → A U-shaped relationship was found between total-factor energy efficiency and income.

  3. To the calculation of energy resolution of ionization calorimeter

    International Nuclear Information System (INIS)

    Uchajkin, V.V.; Lagutin, A.A.

    1976-01-01

    The question of energy resolution of the ionization calorimeter is considered analytically. A method is discussed for calculating the probability characteristics (mean value and dispersion) of energy losses of an electron-photon shower by ionization in the calorimeter volume

  4. [Review of wireless energy transmission system for total artificial heart].

    Science.gov (United States)

    Zhang, Chi; Yang, Ming

    2009-11-01

    This paper sums up the fundamental structure of wireless energy transmission system for total artificial heart, and compares the key parameters and performance of some representative systems. After that, it is discussed that the future development trend of wireless energy transmission system for total artificial heart.

  5. Calculation of transportation energy for biomass collection

    Energy Technology Data Exchange (ETDEWEB)

    Kanai, G.; Takekura, K.; Kato, H.; Kobayashi, Y.; Yakushido, K. [National Agricultural Research Center, Tsukuba, Ibaraki (Japan)

    2010-07-01

    This paper reported on a study at a rice straw facility in Japan that produces bioethanol. Simulation modeling and calculations methods were used to examine the characteristics of field-to-facility transportation. Fuel consumption was found to be influenced by the conversion rate from straw to ethanol, the quantity of straw collected, and the ratio of the field area to that around the facility. Standard conditions were assumed based on reported data and actual observations for 15 ML/yr ethanol production, 0.3 kL output of ethanol from 1 t dry straw, 53.6 day/yr working days, 2.7 t truck load capacity, and 0.128 as the ratio of field to the area around the facility. According to calculations, a quantity of 50 kt dry straw requires 2.78 L of fuel to transport 1 t of dry straw, 109.5 trucks, and a 19.1 km collection area radius. The fuel consumption for transportation was found to be proportional to the quantity of straw to the 0.5 power, but inversely proportional to the ratio of field to the 0.5 power. The rate of increase in the number of trucks needed to collect straw increases with the decrease in the ratio of the field to area surface around the facility.

  6. Calculation of molecular free energies in classical potentials

    International Nuclear Information System (INIS)

    Farhi, Asaf; Singh, Bipin

    2016-01-01

    Free energies of molecules can be calculated by quantum chemistry computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic dynamics. We present a novel, accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms which depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non-interacting systems, the free energy associated with these atoms is analytically or numerically calculated. This two-step calculation can be applied to calculate free energies of molecules or free energy difference between (possibly large) molecules in a general environment. We demonstrate the method in free energy calculations for methanethiol and butane molecules in vacuum and solvent. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations. (paper)

  7. Total-factor energy efficiency of regions in China

    International Nuclear Information System (INIS)

    Hu, J.-L.; Wang, S.-C.

    2006-01-01

    This paper analyzes energy efficiencies of 29 administrative regions in China for the period 1995-2002 with a newly introduced index. Most existing studies of regional productivity and efficiency neglect energy inputs. We use the data envelopment analysis (DEA) to find the target energy input of each region in China at each particular year. The index of total-factor energy efficiency (TFEE) then divides the target energy input by the actual energy input. In our DEA model, labor, capital stock, energy consumption, and total sown area of farm crops used as a proxy of biomass energy are the four inputs and real GDP is the single output. The conventional energy productivity ratio regarded as a partial-factor energy efficiency index is computed for comparison in contrast to TFEE; our index is found fitting better to the real case. According to the TFEE index rankings, the central area of China has the worst energy efficiency and its total adjustmentof energy consumption amount is over half of China's total. Regional TFEE in China generally improved during the research period except for the western area. A U-shape relation between the area's TFEE and per capita income in the areas of China is found, confirming the scenario that energy efficiency eventually improves with economic growth

  8. Entropy and energy quantization: Planck thermodynamic calculation

    International Nuclear Information System (INIS)

    Mota e Albuquerque, Ivone Freire da.

    1988-01-01

    This dissertation analyses the origins and development of the concept of entropy and its meaning of the second Law of thermodynamics, as well as the thermodynamics derivation of the energy quantization. The probabilistic interpretation of that law and its implication in physics theory are evidenciated. Based on Clausius work (which follows Carnot's work), we analyse and expose in a original way the entropy concept. Research upon Boltzmann's work and his probabilistic interpretation of the second Law of thermodynamics is made. The discuss between the atomistic and the energeticist points of view, which were actual at that time are also commented. (author). 38 refs., 3 figs

  9. Calculations for nuclear data evaluation for Nb, Zr and W in the high energy region

    Energy Technology Data Exchange (ETDEWEB)

    Kitsuki, Hirohiko; Maruyama, Shin-ichi; Ishibashi, Kenji [Kyushu Univ., Fukuoka (Japan)

    1998-03-01

    Neutron total cross sections on Nb, Zr and W were calculated in the high energy region. In this calculation, we used the neutron optical-model potentials derived from those for proton incidence with introducing the symmetry term. Proton-induced activation yields for Nb and Zr was calculated by means of HETC/KFA2 and QMD plus SDM at incident energies up to 5 GeV. (author)

  10. Machine Learning methods in fitting first-principles total energies for substitutionally disordered solid

    Science.gov (United States)

    Gao, Qin; Yao, Sanxi; Widom, Michael

    2015-03-01

    Density functional theory (DFT) provides an accurate and first-principles description of solid structures and total energies. However, it is highly time-consuming to calculate structures with hundreds of atoms in the unit cell and almost not possible to calculate thousands of atoms. We apply and adapt machine learning algorithms, including compressive sensing, support vector regression and artificial neural networks to fit the DFT total energies of substitutionally disordered boron carbide. The nonparametric kernel method is also included in our models. Our fitted total energy model reproduces the DFT energies with prediction error of around 1 meV/atom. The assumptions of these machine learning models and applications of the fitted total energies will also be discussed. Financial support from McWilliams Fellowship and the ONR-MURI under the Grant No. N00014-11-1-0678 is gratefully acknowledged.

  11. Optimized design of total energy systems: The RETE project

    Science.gov (United States)

    Alia, P.; Dallavalle, F.; Denard, C.; Sanson, F.; Veneziani, S.; Spagni, G.

    1980-05-01

    The RETE (Reggio Emilia Total Energy) project is discussed. The total energy system (TES) was developed to achieve the maximum quality matching on the thermal energy side between plant and user and perform an open scheme on the electrical energy side by connection with the Italian electrical network. The most significant qualitative considerations at the basis of the plant economic energy optimization and the selection of the operating criterion most fitting the user consumption characteristics and the external system constraints are reported. The design methodology described results in a TES that: in energy terms achieves a total efficiency evaluated on a yearly basis to be equal to about 78 percent and a fuel saving of about 28 percent and in economic terms allows a recovery of the investment required as to conventional solutions, in about seven years.

  12. Calculation of total number of disintegrations after intake of radioactive nuclides using the pseudo inverse matrix

    International Nuclear Information System (INIS)

    Noh, Si Wan; Sol, Jeong; Lee, Jai Ki; Lee, Jong Il; Kim, Jang Lyul

    2012-01-01

    Calculation of total number of disintegrations after intake of radioactive nuclides is indispensable to calculate a dose coefficient which means committed effective dose per unit activity (Sv/Bq). In order to calculate the total number of disintegrations analytically, Birch all's algorithm has been commonly used. As described below, an inverse matrix should be calculated in the algorithm. As biokinetic models have been complicated, however, the inverse matrix does not exist sometime and the total number of disintegrations cannot be calculated. Thus, a numerical method has been applied to DCAL code used to calculate dose coefficients in ICRP publication and IMBA code. In this study, however, we applied the pseudo inverse matrix to solve the problem that the inverse matrix does not exist for. In order to validate our method, the method was applied to two examples and the results were compared to the tabulated data in ICRP publication. MATLAB 2012a was used to calculate the total number of disintegrations and exp m and p inv MATLAB built in functions were employed

  13. The total Hartree-Fock energy-eigenvalue sum relationship in atoms

    International Nuclear Information System (INIS)

    Sen, K.D.

    1979-01-01

    Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, nucleus-electron attraction energy and electron-electron repulsion energy in atoms a simple polynomial expansion in Z is obtained for the sum of the eigenvalues which can be used to calculate the total Hartree-Fock energy. Numerical results are presented for 2-10 electron series to show that the present relationship is a better approximation than the other available energy-eigenvalue relationships. (author)

  14. Guidelines for the analysis of free energy calculations.

    Science.gov (United States)

    Klimovich, Pavel V; Shirts, Michael R; Mobley, David L

    2015-05-01

    Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical-analysis.py, freely available on GitHub as part of the pymbar package (located at http://github.com/choderalab/pymbar), that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope this tool and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations.

  15. MONTE CARLO CALCULATION OF THE ENERGY RESPONSE OF THE NARF HURST-TYPE FAST- NEUTRON DOSIMETER

    Energy Technology Data Exchange (ETDEWEB)

    De Vries, T. W.

    1963-06-15

    The response function for the fast-neutron dosimeter was calculated by the Monte Carlo technique (Code K-52) and compared with a calculation based on the Bragg-Gray principle. The energy deposition spectra so obtained show that the response spectra become softer with increased incident neutron energy ahove 3 Mev. The K-52 calculated total res nu onse is more nearly constant with energy than the BraggGray response. The former increases 70 percent from 1 Mev to 14 Mev while the latter increases 135 percent over this energy range. (auth)

  16. Assessment and Decomposition of Total Factor Energy Efficiency: An Evidence Based on Energy Shadow Price in China

    Directory of Open Access Journals (Sweden)

    Peihao Lai

    2016-04-01

    Full Text Available By adopting an energy-input based directional distance function, we calculated the shadow price of four types of energy (i.e., coal, oil, gas and electricity among 30 areas in China from 1998 to 2012. Moreover, a macro-energy efficiency index in China was estimated and divided into intra-provincial technical efficiency, allocation efficiency of energy input structure and inter-provincial energy allocation efficiency. It shows that total energy efficiency has decreased in recent years, where intra-provincial energy technical efficiency drops markedly and extensive mode of energy consumption rises. However, energy structure and allocation improves slowly. Meanwhile, lacking an integrated energy market leads to the loss of energy efficiency. Further improvement of market allocation and structure adjustment play a pivotal role in the increase of energy efficiency.

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

    Science.gov (United States)

    Deng, Yue

    2014-01-01

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

  18. Simple Levelized Cost of Energy (LCOE) Calculator Documentation | Energy

    Science.gov (United States)

    ;M, performance and fuel costs. Note that this doesn't include financing issues, discount issues ). This means that the LCOE is the minimum price at which energy must be sold for an energy project to the balance between debt-financing and equity-financing, and an assessment of the financial risk

  19. Total Cross Sections at High Energies An update

    CERN Document Server

    Fazal-e-Aleem, M; Alam, Saeed; Qadee-Afzal, M

    2002-01-01

    Current and Future measurements for the total cross sections at E-811, PP2PP, CSM, FELIX and TOTEM have been analyzed using various models. In the light of this study an attempt has been made to focus on the behavior of total cross section at very high energies.

  20. Total Energy. Sustainable cooling and heating in supermarkets; Total Energy. Duurzame koeling en verwarming supermarkten

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2011-03-15

    In 8 articles attention is paid to different aspects of cooling and heating in supermarkets: new coolants in the food retail sector, the climate plan of the Dutch Food Retail Association (CBL), he Round Table discussion with between CBL and supermarket chains about research results, approach and targets, the use of CO2 refrigeration in supermarkets, leakage of coolants from refrigerators and freezers in Dutch supermarkets, the energy efficient and environment-friendly refrigerator and freezer equipment of the distribution centre of supermarket chain C1000 in Raalte, Netherlands, changes for cooling techniques in the EIA energy list (Energy investment deduction scheme) and finally education options for the refrigeration industry in the Netherlands. [Dutch] In 8 artikelen wordt aandacht geschonken aan verschillende aspecten m.b.t. koeling en verwarming in supermarkten: nieuwe koelmiddelen in de 'food retail sector, het klimaatplan van de brancheorganisatie Centraal Bureau Levensmiddelenhandel (CBL), het Rondetafel overleg met de CBL en supermarktketens over onderzoeksresultaten, aanpak en doelen, de toepassing van CO2 koeling in supermarkten, lekkage van koelmiddelen uit koel- en vriesinstallaties in Nederlandse supermarkten, de energiezuinige en milieuvriendelijke koel-vriesinstallatie van het distributiecentrum van de supermarktketen C1000 in Raalte, wijzigingen voor koeltechniek in de EIA energielijst (Energie Investeringsaftrek subsidieregeling), en tenslotte opleidingsmogelijkheden voor de koeltechnische sector in Nederland.

  1. Dose calculation method with 60-cobalt gamma rays in total body irradiation

    International Nuclear Information System (INIS)

    Scaff, Luiz Alberto Malaguti

    2001-01-01

    Physical factors associated to total body irradiation using 60 Co gamma rays beams, were studied in order to develop a calculation method of the dose distribution that could be reproduced in any radiotherapy center with good precision. The method is based on considering total body irradiation as a large and irregular field with heterogeneities. To calculate doses, or doses rates, of each area of interest (head, thorax, thigh, etc.), scattered radiation is determined. It was observed that if dismagnified fields were considered to calculate the scattered radiation, the resulting values could be applied on a projection to the real size to obtain the values for dose rate calculations. In a parallel work it was determined the variation of the dose rate in the air, for the distance of treatment, and for points out of the central axis. This confirm that the use of the inverse square law is not valid. An attenuation curve for a broad beam was also determined in order to allow the use of absorbers. In this work all the adapted formulas for dose rate calculations in several areas of the body are described, as well time/dose templates sheets for total body irradiation. The in vivo dosimetry, proved that either experimental or calculated dose rate values (achieved by the proposed method), did not have significant discrepancies. (author)

  2. 6,7Li + 28Si total reaction cross sections at near barrier energies

    International Nuclear Information System (INIS)

    Pakou, A.; Musumarra, A.; Pierroutsakou, D.; Alamanos, N.; Assimakopoulos, P.A.; Divis, N.; Doukelis, G.; Gillibert, A.; Harissopulos, S.; Kalyva, G.; Kokkoris, M.; Lagoyannis, A.; Mertzimekis, T.J.; Nicolis, N.G.; Papachristodoulou, C.; Perdikakis, G.; Roubos, D.; Rusek, K.; Spyrou, S.; Zarkadas, Ch.

    2007-01-01

    Total reaction cross section measurements for the 6,7 Li + 28 Si systems have been performed at near-barrier energies. The results indicate that, with respect to the potential anomaly at barrier, 6 Li and 7 Li on light targets exhibit similar energy dependence on the imaginary potential. Comparisons are made with 6,7 Li cross sections on light and heavy targets, extracted via previous elastic scattering measurements and also with CDCC calculations. Energy dependent parametrisations are also obtained for total reaction cross sections of 6,7 Li on Si, as well as on any target, at near barrier energies

  3. Relativistic quasiparticle random-phase approximation calculation of total muon capture rates

    International Nuclear Information System (INIS)

    Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.

    2009-01-01

    The relativistic proton-neutron quasiparticle random phase approximation (pn-RQRPA) is applied in the calculation of total muon capture rates on a large set of nuclei from 12 C to 244 Pu, for which experimental values are available. The microscopic theoretical framework is based on the relativistic Hartree-Bogoliubov (RHB) model for the nuclear ground state, and transitions to excited states are calculated using the pn-RQRPA. The calculation is fully consistent, i.e., the same interactions are used both in the RHB equations that determine the quasiparticle basis, and in the matrix equations of the pn-RQRPA. The calculated capture rates are sensitive to the in-medium quenching of the axial-vector coupling constant. By reducing this constant from its free-nucleon value g A =1.262 by 10% for all multipole transitions, the calculation reproduces the experimental muon capture rates to better than 10% accuracy.

  4. Precise calculation of the energies of heavy hydrogenlike ions

    International Nuclear Information System (INIS)

    Driker, M.N.; Ivanova, E.P.; Ivanov, L.N.

    1983-01-01

    Energies of the 1s, 2s, and 2p states are calculated for hydrogenlike ions with z = 30--170. The calculation is based on Dirac's equation taking into account radiation effects and the finiteness of the nucleus. The hyperfine splitting constants are calculated taking the finiteness of the nucleus into account, and derivatives are taken with respect to the volume of the nucleus for all S-state characteristics

  5. Equivalence of Stress and Energy Calculations of Mean Stress

    DEFF Research Database (Denmark)

    Pedersen, Ole Bøcker; Brown, L. M.

    1977-01-01

    Calculations of the mean stress in a plastically deformed matrix containing randomly distributed elastic inclusions are considered. The mean stress for an elastically homogeneous material is calculated on the basis of an energy consideration which completely accounts for elastic interactions....... The result is shown to be identical to that obtained from a stress calculation. The possibility of including elastic interactions in the case of elastic inhomogeneity is discussed....

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

    Science.gov (United States)

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

    2018-04-30

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

  7. Economic analysis model for total energy and economic systems

    International Nuclear Information System (INIS)

    Shoji, Katsuhiko; Yasukawa, Shigeru; Sato, Osamu

    1980-09-01

    This report describes framing an economic analysis model developed as a tool of total energy systems. To prospect and analyze future energy systems, it is important to analyze the relation between energy system and economic structure. We prepared an economic analysis model which was suited for this purpose. Our model marks that we can analyze in more detail energy related matters than other economic ones, and can forecast long-term economic progress rather than short-term economic fluctuation. From view point of economics, our model is longterm multi-sectoral economic analysis model of open Leontief type. Our model gave us appropriate results for fitting test and forecasting estimation. (author)

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

    Indian Academy of Sciences (India)

    Nilanjan Sil

    2017-12-18

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

  9. Calculated stacking-fault energies of elemental metals

    DEFF Research Database (Denmark)

    Rosengaard, N. M.; Skriver, Hans Lomholt

    1993-01-01

    -sphere approximations. The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the the so-called force theorem. We find that the self-consistent fault energies for all the metals...

  10. Total and Compound Formation Cross Sections for Americium Nuclei: Recommendations for Coupled-Channels Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-04-11

    Calculations for total cross sections and compound-nucleus (CN) formation cross sections for americium isotopes are described, for use in the 2017 NA-22 evaluation effort. The code ECIS 2006 was used in conjunction with Frank Dietrich's wrapper `runtemplate'.

  11. Energy mesh optimization for multi-level calculation schemes

    International Nuclear Information System (INIS)

    Mosca, P.; Taofiki, A.; Bellier, P.; Prevost, A.

    2011-01-01

    The industrial calculations of third generation nuclear reactors are based on sophisticated strategies of homogenization and collapsing at different spatial and energetic levels. An important issue to ensure the quality of these calculation models is the choice of the collapsing energy mesh. In this work, we show a new approach to generate optimized energy meshes starting from the SHEM 281-group library. The optimization model is applied on 1D cylindrical cells and consists of finding an energy mesh which minimizes the errors between two successive collision probability calculations. The former is realized over the fine SHEM mesh with Livolant-Jeanpierre self-shielded cross sections and the latter is performed with collapsed cross sections over the energy mesh being optimized. The optimization is done by the particle swarm algorithm implemented in the code AEMC and multigroup flux solutions are obtained from standard APOLLO2 solvers. By this new approach, a set of new optimized meshes which encompass from 10 to 50 groups has been defined for PWR and BWR calculations. This set will allow users to adapt the energy detail of the solution to the complexity of the calculation (assembly, multi-assembly, two-dimensional whole core). Some preliminary verifications, in which the accuracy of the new meshes is measured compared to a direct 281-group calculation, show that the 30-group optimized mesh offers a good compromise between simulation time and accuracy for a standard 17 x 17 UO 2 assembly with and without control rods. (author)

  12. Calculation Tool for Determining the Net Energy Gain

    DEFF Research Database (Denmark)

    Laustsen, Jacob Birck; Svendsen, Svend

    2002-01-01

    is dependent on both the U-values and the g-values. Beyond this it is dependent on the orientation of the windows and the climate and the actual period. This makes it difficult to choose the glazings and windows that are optimal with regard to energy performance in a given case. These facts have aroused a need...... for simple and accurate methods to determine and compare the energy performance of different window products. When choosing windows for new buildings or retrofitting a calculation tool that in a simple way determines the net energy gain from the specific windows in the actual building will ease the selection...... of the best window solution. Such a tool combined with a database with window products can make calculations of the heat loss or energy demand corresponding to the requirements in the new building code easier and more correct. In the paper, methods to determine energy performance data and the net energy gain...

  13. A novel lattice energy calculation technique for simple inorganic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)

    2017-01-01

    In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

  14. Calculation of CO2 emissions from the italian energy system

    International Nuclear Information System (INIS)

    Contaldi, M.; La Motta, S.

    2001-01-01

    The calculation of CO2 emissions from the Italian energy system is the object of this work. The inventory method used is the Reference Approach from the Intergovernmental Panel for Climate Change (IPCC, 1996 revised Guidelines for National Greenhouse Gas Inventories) and the energy consumption data are taken from the Italian Energy Balance edited by the Ministry of Industry. The years analysed are those from 1990 to 2000 [it

  15. Research on energy transmission calculation problem on laser detecting submarine

    Science.gov (United States)

    Fu, Qiang; Li, Yingchao; Zhang, Lizhong; Wang, Chao; An, Yan

    2014-12-01

    The laser detection and identification is based on the method of using laser as the source of signal to scan the surface of ocean. If the laser detection equipment finds out the target, it will immediately reflect the returning signal, and then through receiving and disposing the returning signal by the receiving system, to realize the function of detection and identification. Two mediums channels should be though in the process of laser detection transmission, which are the atmosphere and the seawater. The energy loss in the process of water transport, mainly considering the surface reflection and scattering attenuation and internal attenuation factors such as seawater. The energy consumption though atmospheric transmission, mainly considering the absorption of atmospheric and the attenuation causing by scattering, the energy consumption though seawater transmission, mainly considering the element such as surface reflection, the attenuation of scattering and internal attenuation of seawater. On the basis of the analysis and research, through the mode of establishment of atmospheric scattering, the model of sea surface reflection and the model of internal attenuation of seawater, determine the power dissipation of emitting lasers system, calculates the signal strength that reaches the receiver. Under certain conditions, the total attenuation of -98.92 dB by calculation, and put forward the related experiment scheme by the use of Atmospheric analog channel, seawater analog channel. In the experiment of the theory, we use the simulation pool of the atmosphere and the sea to replace the real environment where the laser detection system works in this kind of situation. To start with, we need to put the target in the simulating seawater pool of 10 meters large and then control the depth of the target in the sea level. We, putting the laser detection system in position where it is 2 kilometers far from one side, secondly use the equipment to aim at the target in some

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

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

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

  17. Total energy consumption in Finland increased by one percent

    International Nuclear Information System (INIS)

    Timonen, L.

    2000-01-01

    The total energy consumption in Finland increased by less than a percent in 1999. The total energy consumption in 1999 was 1310 PJ corresponding to about 31 million toe. The electric power consumption increased moderately by 1.6%, which is less than the growth of the gross national product (3.5%). The final consumption of energy grew even less, only by 0.5%. Import of electric power increased by 19% in 1999. The import of electric power was due to the availability of low-priced electric power on the Nordic electricity markets. Nuclear power generation increased by 5% and the consumption of wood-based fuels by 3%. The increment of the nuclear power generation increased because of the increased output capacity and good operability of the power plants. Wind power production doubles, but the share of it in the total energy consumption is only about 0.01%. The peat consumption decreased by 12% and the consumption of hydroelectric power by 15%. The decrease in production of hydroelectric power was compensated by an increase import of electric power. The consumption of fossil fuels, coal, oil and natural gas remained nearly the same as in 1998. The gasoline consumption, however, decreased, but the consumption of diesel oil increased due to the increased road transport. The share of the fossil fuels was nearly half of the total energy consumption. The consumption of renewable energy sources remained nearly the same, in 23% if the share of peat is excluded, and in 30% if the share of peat is included. Wood-based fuels are the most significant type of renewable fuels. The share of them in 1999 was over 80% of the total usage of the renewable energy sources. The carbon dioxide emissions in Finland decreased in 1999 by 1.0 million tons. The total carbon dioxide emissions were 56 million tons. The decrease was mainly due to the decrease of the peat consumption. The final consumption of energy increased by 0.5%, being hence about 1019 PJ. Industry is the main consumer of energy

  18. Energy consumption and total factor productivity growth in Iranian agriculture

    Directory of Open Access Journals (Sweden)

    Reza Moghaddasi

    2016-11-01

    Full Text Available In this study we investigated the relation between energy consumption and growth of total factor productivity (TFP of agriculture in Iran from 1974 to 2012 using Solow residual method. The results from estimated aggregate Cobb–Douglas production function showed that one percent change in the value of labor, capital and energy will lead to 4.07, 0.09 and 0.49 percent change in agriculture value added, respectively. Also in a long term, based on the Johansen cointegration test, there is a negative relation between TFP growth and energy consumption in Iranian agriculture which might be due to cheap and inefficient energy use in this sector. Gradual liberalization of energy price and use of so called green box support policies is recommended.

  19. Calculations of elastic, ionization and total cross sections for inert gases upon electron impact: threshold to 2 keV

    Energy Technology Data Exchange (ETDEWEB)

    Vinodkumar, Minaxi [V P and R P T P Science College, Vallabh Vidyanagar 388 120, Gujarat (India); Limbachiya, Chetan [P S Science College, Kadi 382 715, Gujarat (India); Antony, Bobby [Department of Environmental, Earth and Atmospheric Sciences, University of Massachusetts Lowell, 265 Riverside Street, Lowell, MA 01854-5045 (United States); Joshipura, K N [Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388 120, Gujarat (India)

    2007-08-28

    In this paper we report comprehensive calculations of total elastic (Q{sub el}), total ionization (Q{sub ion}) and total (complete) cross sections (Q{sub T}) for the impact of electrons on inert gases (He, Ne, Ar, Kr and Xe) at energies from about threshold to 2000 eV. We have employed the spherical complex optical potential (SCOP) formalism to evaluate Q{sub el} and Q{sub T} and used the complex spherical potential-ionization contribution (CSP-ic) method to derive Q{sub ion}. The dependence of Q{sub T} on polarizability and incident energy is presented for these targets through an analytical formula. Mutual comparison of various cross sections is provided to show their relative contribution to the total cross sections Q{sub T}. Comparison of Q{sub T} for all these targets is carried out to present a general theoretical picture of collision processes. The present calculations also provide information, hitherto sparse, on the excitation processes of these atomic targets. These results are compared with available experimental and other theoretical data and overall good agreement is observed.

  20. Application of wavelet scaling function expansion continuous-energy resonance calculation method to MOX fuel problem

    International Nuclear Information System (INIS)

    Yang, W.; Wu, H.; Cao, L.

    2012-01-01

    More and more MOX fuels are used in all over the world in the past several decades. Compared with UO 2 fuel, it contains some new features. For example, the neutron spectrum is harder and more resonance interference effects within the resonance energy range are introduced because of more resonant nuclides contained in the MOX fuel. In this paper, the wavelets scaling function expansion method is applied to study the resonance behavior of plutonium isotopes within MOX fuel. Wavelets scaling function expansion continuous-energy self-shielding method is developed recently. It has been validated and verified by comparison to Monte Carlo calculations. In this method, the continuous-energy cross-sections are utilized within resonance energy, which means that it's capable to solve problems with serious resonance interference effects without iteration calculations. Therefore, this method adapts to treat the MOX fuel resonance calculation problem natively. Furthermore, plutonium isotopes have fierce oscillations of total cross-section within thermal energy range, especially for 240 Pu and 242 Pu. To take thermal resonance effect of plutonium isotopes into consideration the wavelet scaling function expansion continuous-energy resonance calculation code WAVERESON is enhanced by applying the free gas scattering kernel to obtain the continuous-energy scattering source within thermal energy range (2.1 eV to 4.0 eV) contrasting against the resonance energy range in which the elastic scattering kernel is utilized. Finally, all of the calculation results of WAVERESON are compared with MCNP calculation. (authors)

  1. Calculation of transformers leakage reactance using electromagnetic energy technique

    International Nuclear Information System (INIS)

    Feiz, J.; Mohseni, H.; Sabet Marzooghi, S.; Naderian Jahromi, A.

    2004-01-01

    Determination of transformer leakage reactance using magnetic cores has long been an area of interest to engineers involved in the design of power and distribution transformers. This is required for predicting the performance of transformers before actual assembly of the transformers. In this paper a closed form solution technique applicable to the leakage reactance calculations for transformers is presented. An emphasis is on the development of a simple method to calculate the leakage reactance of the distribution transformers and smaller transformers. Energy technique procedure for computing the leakage reactances in distribution transformers is presented. This method is very efficient compared with the use of flux element and image technique and is also remarkably accurate. Examples of calculated leakage inductances and the short circuit impedance are given for illustration. For validation, the results are compared with the results obtained using test. This paper presents a novel technique for calculation of the leakage inductance in different parts of the transformer using the electromagnetic stored energy

  2. Cohesion energy calculations for ternary ionic novel crystals

    International Nuclear Information System (INIS)

    Vazquez P, G.; Cabrera, E.; Mijangos, R.R.; Valdez, E.; Duarte, C.

    2001-01-01

    The present work calculates the value of the link energy of a crystalline ternary structure newly formed by alkali halides. The ternary structure prepared with different concentrations of KCl x KBrRbCl 2 maintains a very good miscibility and stability. The calculation is based on the use of a generalization of the Vegard law (which generally is valid for binary compounds) for calculating the values of the lattice constant and the repulsive m exponent. The value of the lattice parameter given by X-ray diffractometry agrees with the close approximation of the calculated value of the method used. It also compares the value of energy cohesion obtained by the Born expression with more complex approximations. (Author)

  3. Neutron energy spectra calculations in the low power research reactor

    International Nuclear Information System (INIS)

    Omar, H.; Khattab, K.; Ghazi, N.

    2011-01-01

    The neutron energy spectra have been calculated in the fuel region, inner and outer irradiation sites of the zero power research reactor using the MCNP-4C code and the combination of the WIMS-D/4 transport code for generation of group constants and the three-dimensional CITATION diffusion code for core analysis calculations. The neutron energy spectrum has been divided into three regions and compared with the proposed empirical correlations. The calculated thermal and fast neutron fluxes in the low power research reactor MNSR inner and outer irradiation sites have been compared with the measured results. Better agreements have been noticed between the calculated and measured results using the MCNP code than those obtained by the CITATION code. (author)

  4. Calculations of Total and Differential Solid Angles for a Proton Recoil Solid State Detector

    Energy Technology Data Exchange (ETDEWEB)

    Konijn, J; Lauber, A; Tollander, B

    1963-08-15

    The solid angles have been computed for a proton recoil counter consisting of a circular hydrogenous foil viewed by an isotropic neutron point source at different distances from the target foil. Tables are given for the total subtended solid angle as well as the differential energy distribution function of the proton recoil spectrum. The influence of finite foil thickness has also been studied.

  5. Research on the decomposition model for China’s National Renewable Energy total target

    International Nuclear Information System (INIS)

    Liu, Zhen; Shi, Yuren; Yan, Jianming; Ou, Xunmin; Lieu, Jenny

    2012-01-01

    It is crucial that China’s renewable energy national target in 2020 is effectively decomposed into respective period targets at the provincial level. In order to resolve problems arising from combining the national and local renewable energy development plan, a total target and period target decomposition model of renewable energy is proposed which considers the resource distribution and energy consumption of different provinces as well as the development characteristics of various renewable energy industries. In the model, the total proposed target is comprised of three shares: basic share, fixed share and floating share target. The target distributed for each province is then determined by the preference relation. That is, when total renewable energy target is distributed, the central government is more concerned about resources potential or energy consumption. Additionally, the growth models for various renewable energy industries are presented, and the period targets of renewable energy in various provinces are proposed in line with regional economic development targets. In order to verify whether the energy target can be achieved, only wind power, solar power, and hydropower are considered in this study. To convenient to assess the performance of local government, the two year period is chosen as an evaluation cycle in the paper. The renewable energy targets per two-year period for each province are calculated based on the overall national renewable energy target, energy requirements and resources distribution. Setting provincial period targets will help policy makers to better implement and supervise the overall renewable energy plan. - Highlights: It is very importance that the national target of renewable energy in 2020 can be effectively decomposed into the stages target of various province. In order to resolve the relation the plan between the national and local renewable energy development planning, a total target and phase target decomposition model

  6. Sustainable manufacturing by calculating the energy demand during turning of AISI 1045 steel

    Science.gov (United States)

    Nur, R.; Nasrullah, B.; Suyuti, M. A.; Apollo

    2018-01-01

    Sustainable development will become important issues for many fields, including production, industry, and manufacturing. In order to achieve sustainable development, industry should be able to perform of sustainable production processes and environmentally friendly. Therefore, there is need to minimize the energy demand in the machining process. This paper presents a calculation method of energy consumption in the machining process, especially turning process which calculated by summing the number of energy consumption, such as the electric energy consumed during the machining preparation, the electrical energy during the cutting processes, and the electrical energy to produce a cutting tool. A case study was performed on dry turning of mild carbon steel using coated carbide. This approach can be used to determine the total amount of electrical energy consumed in the specific machining process. It concluded that the energy consumption will be an increase for using the high cutting speed as well as for the feed rate was increased.

  7. Plutonium Finishing Plant (PFP) Generalized Geometry Holdup Calculations and Total Measurement Uncertainty

    International Nuclear Information System (INIS)

    Keele, B.D.

    2005-01-01

    A collimated portable gamma-ray detector will be used to quantify the plutonium content of items that can be approximated as a point, line, or area geometry with respect to the detector. These items can include ducts, piping, glove boxes, isolated equipment inside of gloveboxes, and HEPA filters. The Generalized Geometry Holdup (GGH) model is used for the reduction of counting data. This document specifies the calculations to reduce counting data into contained plutonium and the associated total measurement uncertainty.

  8. A new approach to the electron self energy calculation

    International Nuclear Information System (INIS)

    Persson, H.; Lindgren, I.; Salomonson, S.

    1993-01-01

    We present a new practical way to calculate the first order self energy in any model potential (local or non-local). The main idea is to introduce a new straightforward way of renormalization to avoid the usual potential expansion implying a large number of diagrams in higher order QED effects. The renormalization procedure is based on defining the divergent mass term in coordinate space and decomposing it into a divergent sum over finite partial wave contributions. The unrenormalized bound self energy is equally decomposed into a partial wave (l) sum. For each partial wave the difference is taken and the sum becomes convergent. The comparably rapid asymptotic behaviour of the method is l -3 . The method is applied to lithium-like uranium, and the self energy in a Coulomb field, the finite nucleus effect and the screened self energy is calculated to an accuracy of at least one tenth of an eV. (orig.)

  9. Shielding calculation for treatment rooms of high energy linear accelerator

    International Nuclear Information System (INIS)

    Elleithy, M.A.

    2006-01-01

    A review of German Institute of Standardization (DIN) scheme of the shielding calculation and the essential data required has been done for X-rays and electron beam in the energy range from 1 MeV to 50 MeV. Shielding calculation was done for primary and secondary radiations generated during X-ray operation of Linac. In addition, shielding was done against X-rays generated (Bremsstrahlung) by useful electron beams. The calculations also covered the neutrons generated from the interactions of useful X-rays (at energies above 8 MeV) with the surrounding. The present application involved the computation of shielding against the double scattered components of X-rays and neutrons in the maze area and the thickness of the paraffin wax of the room door. A new developed computer program was designed to assist shielding thickness calculations for a new Linac installation or in replacing an existing machine. The program used a combination of published tables and figures in computing the shielding thickness at different locations for all possible radiation situations. The DIN published data of 40 MeV accelerator room was compared with the program calculations. It was found that there is good agreement between both calculations. The developed program improved the accuracy and speed of calculation

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  11. Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations

    OpenAIRE

    Ono, S.; Kuroda, M.; Higo, J.; Kamiya, N.; Nakajima, N.; Nakamura, H.

    2002-01-01

    Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using the conventional force fields,AMBER parm94, AMBER parm96, and CHARMm22. Each potential ofmean force was calibrated based on the umbrella sampling algorithm fromthe adiabatic energy map that was cal...

  12. On calculations of the ground state energy in quantum mechanics

    International Nuclear Information System (INIS)

    Efimov, G.V.

    1991-02-01

    In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

  13. Calculated energy response of lithium fluoride finger-tip dosimeters

    International Nuclear Information System (INIS)

    Johns, T.F.

    1965-07-01

    Calculations have been made of the energy response of the lithium fluoride thermoluminescent dosimeters being used at A.E.E. Winfrith for the measurement of radiation doses to the finger-tips of people handling radio-active materials. It is shown that the energy response is likely to be materially affected if the sachet in which the powder is held contains elements with atomic numbers much higher than 9 (e.g. if the sachet is made from polyvinyl chloride). (author)

  14. Thermodynamics of the living organisms. Allometric relationship between the total metabolic energy, chemical energy and body temperature in mammals

    Science.gov (United States)

    Atanasov, Atanas Todorov

    2017-11-01

    The study present relationship between the total metabolic energy (ETME(c), J) derived as a function of body chemical energy (Gchem, J) and absolute temperature (Tb, K) in mammals: ETME(c) =Gchem (Tb/Tn). In formula the temperature Tn =2.73K appears normalization temperature. The calculated total metabolic energy ETME(c) differs negligible from the total metabolic energy ETME(J), received as a product between the basal metabolic rate (Pm, J/s) and the lifespan (Tls, s) of mammals: ETME = Pm×Tls. The physical nature and biological mean of the normalization temperature (Tn, K) is unclear. It is made the hypothesis that the kTn energy (where k= 1.3806×10-23 J/K -Boltzmann constant) presents energy of excitation states (modes) in biomolecules and body structures that could be in equilibrium with chemical energy accumulated in body. This means that the accumulated chemical energy allows trough all body molecules and structures to propagate excitations states with kTn energy with wavelength in the rage of width of biological membranes. The accumulated in biomolecules chemical energy maintains spread of the excited states through biomolecules without loss of energy.

  15. Total-energy global optimizations using nonorthogonal localized orbitals

    International Nuclear Information System (INIS)

    Kim, J.; Mauri, F.; Galli, G.

    1995-01-01

    An energy functional for orbital-based O(N) calculations is proposed, which depends on a number of nonorthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima. The present approach overcomes the multiple-minima problem present within the original formulation of orbital-based O(N) methods; it therefore makes it possible to perform O(N) calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wave functions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground-state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems, and clusters are presented and discussed

  16. Total Energy of Charged Black Holes in Einstein-Maxwell-Dilaton-Axion Theory

    Directory of Open Access Journals (Sweden)

    Murat Korunur

    2012-01-01

    Full Text Available We focus on the energy content (including matter and fields of the Møller energy-momentum complex in the framework of Einstein-Maxwell-Dilaton-Axion (EMDA theory using teleparallel gravity. We perform the required calculations for some specific charged black hole models, and we find that total energy distributions associated with asymptotically flat black holes are proportional to the gravitational mass. On the other hand, we see that the energy of the asymptotically nonflat black holes diverge in a limiting case.

  17. EPP Energy Efficiency Calculation and Influencing Factor Analysis: Cases in China

    Directory of Open Access Journals (Sweden)

    Jingmin Wang

    2015-01-01

    Full Text Available Efficiency power plant (EPP promotes the use of energy efficiency power plant technology and energy efficient equipment, coupled with its low-input, zero pollution, zero emissions, and other advantages, having an important role in the control of energy consumption and energy saving. In order to carry out scientific EPP investment decisions, the level of energy efficiency is an important basis for investment decisions. This paper introduces total factor energy efficiency (TFEE in energy efficiency calculation of EPP, constructs energy efficiency calculation model considering environmental benefits, and takes the micro and macro cases in China for analysis; the results show that the TFEE of both single energy efficiency project and EPP are at a relatively high level (above 0.7, and there is a huge gap between calculation results considering and without considering the environmental benefit. In order to discuss energy efficiency influencing factors, the paper analyzes generalized technological advances variation feature of China typical provinces implementing EPP based on generalized technological advances decomposition model by Malmquist index, finding that the steady growth of M index in these provinces is derived from the management level of implementation of EPP and the large-scale production capacity of formation and management. We hope the models and conclusions could provide some references on EPP energy efficiency calculation and decision.

  18. Phase change thermal storage for a solar total energy system

    Science.gov (United States)

    Rice, R. E.; Cohen, B. M.

    1978-01-01

    An analytical and experimental program is being conducted on a one-tenth scale model of a high-temperature (584 K) phase-change thermal energy storage system for installation in a solar total energy test facility at Albuquerque, New Mexico, U.S.A. The thermal storage medium is anhydrous sodium hydroxide with 8% sodium nitrate. The program will produce data on the dynamic response of the system to repeated cycles of charging and discharging simulating those of the test facility. Data will be correlated with a mathematical model which will then be used in the design of the full-scale system.

  19. Calculating Casimir energies in renormalizable quantum field theory

    International Nuclear Information System (INIS)

    Milton, Kimball A.

    2003-01-01

    Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges were studied by several authors. Quite recently, Graham et al. have reexamined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well known that in two space dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general spatial dimension D not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for curved boundaries. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in D and in three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations

  20. Computer calculations of activation energy for pyrolysis from thermogravimetric curves

    International Nuclear Information System (INIS)

    Hussain, R.

    1994-01-01

    A BASIC programme to determine energy of activation for the degradation of polymers has been described. The calculations are based on the results of thermogravimetric curves. This method is applicable for those polymers which produce volatile products upon thermal degradation. (author)

  1. Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers

    NARCIS (Netherlands)

    Hritz, J.; Oostenbrink, C.

    2009-01-01

    Compounds with high intramolecular energy barriers represent challenging targets for free energy calculations because of the difficulty to obtain sufficient conformational sampling. Existing approaches are therefore computationally very demanding, thus preventing practical applications for such

  2. Ab initio calculation of electron excitation energies in solids

    International Nuclear Information System (INIS)

    Louie, S.G.

    1996-02-01

    Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

  3. User guide – COE Calculation Tool for Wave Energy Converters

    DEFF Research Database (Denmark)

    Chozas, Julia Fernandez; Kofoed, Jens Peter; Jensen, Niels Ejner Helstrup

    Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave...... Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC’s economic feasibility in a range of locations, while scaling WEC’s features...

  4. Calculating energy and labor impacts of capital readjustments due to changes in personal consumption. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Pleszkun, A.R.

    1979-05-01

    Previous work on the energy and labor impacts of energy-consumption policies has included the effect of respending of money saved, but not the capital implications of this respending. Here the capital effects are fully accounted for, and turn out to be negligible for a specified conservation scenario and a specified capital expansion model (..delta..C = kC). The robustness of this conclusion is discussed. The implication is that inclusion of only the respending effect is adequate for calculating energy and labor impacts and provides an accuracy to within +- 1% of the total impacts. Operationally, this result obviates the requirement for detailed and expensive calculations.

  5. Total Corporate social responsibility report 2004. Sharing our energy

    International Nuclear Information System (INIS)

    2005-05-01

    This document presents the social and environmental activities of the group Total for the year 2004. It provides information on the ethical aspects of the governance, the industrial security, the environmental policy, the public health and the occupational safety, the social liability and the economical and social impact of the group activities in the local development, the contribution to the climatic change fight and the development of other energy sources. (A.L.B.)

  6. Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

    Science.gov (United States)

    Swinburne, Thomas D.; Marinica, Mihai-Cosmin

    2018-03-01

    The calculation of free energy differences for thermally activated mechanisms in the solid state are routinely hindered by the inability to define a set of collective variable functions that accurately describe the mechanism under study. Even when possible, the requirement of descriptors for each mechanism under study prevents implementation of free energy calculations in the growing range of automated material simulation schemes. We provide a solution, deriving a path-based, exact expression for free energy differences in the solid state which does not require a converged reaction pathway, collective variable functions, Gram matrix evaluations, or probability flux-based estimators. The generality and efficiency of our method is demonstrated on a complex transformation of C 15 interstitial defects in iron and double kink nucleation on a screw dislocation in tungsten, the latter system consisting of more than 120 000 atoms. Both cases exhibit significant anharmonicity under experimentally relevant temperatures.

  7. Method for calculating annual energy efficiency improvement of TV sets

    International Nuclear Information System (INIS)

    Varman, M.; Mahlia, T.M.I.; Masjuki, H.H.

    2006-01-01

    The popularization of 24 h pay-TV, interactive video games, web-TV, VCD and DVD are poised to have a large impact on overall TV electricity consumption in the Malaysia. Following this increased consumption, energy efficiency standard present a highly effective measure for decreasing electricity consumption in the residential sector. The main problem in setting energy efficiency standard is identifying annual efficiency improvement, due to the lack of time series statistical data available in developing countries. This study attempts to present a method of calculating annual energy efficiency improvement for TV set, which can be used for implementing energy efficiency standard for TV sets in Malaysia and other developing countries. Although the presented result is only an approximation, definitely it is one of the ways of accomplishing energy standard. Furthermore, the method can be used for other appliances without any major modification

  8. Method for calculating annual energy efficiency improvement of TV sets

    Energy Technology Data Exchange (ETDEWEB)

    Varman, M. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia); Mahlia, T.M.I. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)]. E-mail: indra@um.edu.my; Masjuki, H.H. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)

    2006-10-15

    The popularization of 24 h pay-TV, interactive video games, web-TV, VCD and DVD are poised to have a large impact on overall TV electricity consumption in the Malaysia. Following this increased consumption, energy efficiency standard present a highly effective measure for decreasing electricity consumption in the residential sector. The main problem in setting energy efficiency standard is identifying annual efficiency improvement, due to the lack of time series statistical data available in developing countries. This study attempts to present a method of calculating annual energy efficiency improvement for TV set, which can be used for implementing energy efficiency standard for TV sets in Malaysia and other developing countries. Although the presented result is only an approximation, definitely it is one of the ways of accomplishing energy standard. Furthermore, the method can be used for other appliances without any major modification.

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

    Science.gov (United States)

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

    2011-01-01

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

  10. Elastic scattering and total cross section at very high energies

    International Nuclear Information System (INIS)

    Castaldi, R.; Sanguinetti, G.

    1985-01-01

    The aim of this review is to summarize the recent progress in the field of elastic scattering and total cross section in this new energy domain. In Section 2 a survey of the experimental situation is outlined. The most significant data are presented, with emphasis on the interpretation, not the specific details or technicalities. This section is therefore intended to give a self-contained look at the field, especially for the nonspecialist. In Section 3, hadron scattering at high energy is described in an impact parameter picture, which provides a model-independent intuitive geometrical representation. The diffractive character of elastic scattering, seen as the shadow of inelastic absorption, is presented as a consequence of unitarity in the s-channel. Spins are neglected throughout this review, inasmuch as the asymptotic behavior in the very high-energy limit is the main concern here. In Section 4 some relevant theorems are recalled on the limiting behavior of hadron-scattering amplitudes at infinite energy. There is also a brief discussion on how asymptotically rising total cross sections imply scaling properties in the elastic differential cross sections. A quick survey of eikonal models is presented and their predictions are compared with ISR and SPS Collider data

  11. Calculation of embodied energy in Sino-USA trade: 1997–2011

    International Nuclear Information System (INIS)

    Yang, Ranran; Long, Ruyin; Yue, Ting; Shi, Haihong

    2014-01-01

    In order to find efficient trade measures to reduce China's energy consumption and to provide theoretical support for the climate talks between China and America, we investigate the impact of Sino-USA trade on energy consumption from the perspective of embodied energy. An Environmental Input–Output Life Cycle Assessment (EIO-LCA) model was established to calculate the total energy consumption coefficient, the direct consumption coefficient and the complete consumption coefficient of the sectors of the national economies of China and America. After taking into consideration the data of every sector of the national economy in Sino-USA trade, energy embodied in the import and export trade between China and America was calculated to verify the real energy flows in Sino-USA trade. The research results suggest the following: China is the net exporter of embodied energy in Sino-USA trade, and coal, crude oil and natural gas are the major components. In 1997–2011, the net exports of China's embodied energy totaled 1523,082,200 t of standard coal, the amount of China's energy consumption increased by 895,527,900 t of standard coal, and America's energy consumption decreased by 11,871,200 t of standard coal as a result of Sino-USA trade. On this basis, corresponding policies and recommendations are proposed. - Highlights: • An EIO-LCA model is established to examine China's embodied energy in Sino-USA trade. • Embodied energy is calculated from the perspective of energy sources. • China is found to be the net exporter of embodied energy in Sino-USA trade. • Coal, crude oil and natural gas are the major components of China's net embodied energy exports. • China's energy consumption has increased and America's has shifted to China in Sino-USA trade

  12. The calculation of nucleus-nucleus interaction cross sections at high energy in the Glauber approach

    International Nuclear Information System (INIS)

    Gal'perin, A.G.; Uzhinskij, V.V.

    1994-01-01

    Total, inelastic and elastic cross sections of nucleus-nucleus (AA)-interactions at high energy (HE) are calculated on the base of Glauber approach. The calculation scheme is realized as a set of routines. The statistical average method is used in calculations. Program runs in an interactive regime. User is prompted about charge and mass numbers of nuclei and NN-interaction characters at the energy he is interested in: total cross section, the slope parameter of differential cross section of elastic scattering and ratio of real part to imaginary part of elastic scattering amplitude at zero momentum transfer. These data can be extracted from proper compilations. Results of calculations are displayed and are written on user defined output file. The program runs on PC. 21 refs., 1 tab

  13. Measurement with total scatter calibrate factor at different depths in the calculation of prescription dose

    International Nuclear Information System (INIS)

    Li Lijun; Zhu Haijun; Zhang Xinzhong; Li Feizhou; Song Hongyu

    2004-01-01

    Objective: To evaluate the method of measurement of total scatter calibrate factor (Sc, p). Methods: To measure the Sc, p at different depths on central axis of 6MV, 15MV photon beams through different ways. Results: It was found that the measured data of Sc, p changed with the different depths to a range of 1% - 7%. Using the direct method, the Sc, p measured depth should be the same as the depth in dose normalization point of the prescription dose. If the Sc, p (fsz, d) was measured at the other depths, it could be obtained indirectly by the calculation formula. Conclusions: The Sc, p in the prescription dose can be obtained either by the direct measure method or the indirect calculation formula. But emphasis should be laid on the proper measure depth. (authors)

  14. Fission fragment mass and total kinetic energy distributions of spontaneously fissioning plutonium isotopes

    Science.gov (United States)

    Pomorski, K.; Nerlo-Pomorska, B.; Bartel, J.; Schmitt, C.

    2018-03-01

    The fission-fragment mass and total kinetic energy (TKE) distributions are evaluated in a quantum mechanical framework using elongation, mass asymmetry, neck degree of freedom as the relevant collective parameters in the Fourier shape parametrization recently developed by us. The potential energy surfaces (PES) are calculated within the macroscopic-microscopic model based on the Lublin-Strasbourg Drop (LSD), the Yukawa-folded (YF) single-particle potential and a monopole pairing force. The PES are presented and analysed in detail for even-even Plutonium isotopes with A = 236-246. They reveal deep asymmetric valleys. The fission-fragment mass and TKE distributions are obtained from the ground state of a collective Hamiltonian computed within the Born-Oppenheimer approximation, in the WKB approach by introducing a neck-dependent fission probability. The calculated mass and total kinetic energy distributions are found in good agreement with the data.

  15. Analysis of daylight calculated using the EnergyPlus programme

    Energy Technology Data Exchange (ETDEWEB)

    Ramos, Greici; Ghisi, Enedir [Universidade Federal de Santa Catarina, Departamento de Engenharia Civil, Laboratorio de Eficiencia Energetica em Edificacoes, Caixa Postal 476, Florianopolis - SC 88040-900 (Brazil)

    2010-09-15

    In order to properly evaluate the thermal energy performance of buildings it is also necessary to analyse the use of daylight, since this influences the thermal load of a building. In this context, the aim of this study was to evaluate the calculation of internal illuminances carried out using the EnergyPlus simulation programme. The analysis was carried out through a comparison of the Useful Daylight Illuminances (UDI) and the daylight factor (DF) estimated using the EnergyPlus programme with the results from another two programmes: Daysim/Radiance and TropLux. Also, the external horizontal illuminance estimated using EnergyPlus was compared with that measured in Florianopolis, Santa Catarina State, Brazil, between 2003 and 2005. The simulations were carried out for three different rooms: one square (5 m x 5 m x 3 m), one shallow rectangular (10 m x 5 m x 3 m) and one deep rectangular (5 m x 10 m x 3 m). From this analysis it was verified that the EnergyPlus programme has a problem related to both the DF and the external illuminance values. A comparison between the DF values calculated using the three programmes shows that there is a problem in EnergyPlus related to solving the internal reflection, such that the greater the importance of the portion of light reflected, the greater the difference found between the programmes. A comparison between the calculated and measured external horizontal illuminances shows differences greater than 100% both for the diffuse and direct illuminances indicating that the EnergyPlus programme overestimates these values. (author)

  16. Code development of total sensitivity and uncertainty analysis for reactor physics calculations

    International Nuclear Information System (INIS)

    Wan, C.; Cao, L.; Wu, H.; Zu, T.; Shen, W.

    2015-01-01

    Sensitivity and uncertainty analysis are essential parts for reactor system to perform risk and policy analysis. In this study, total sensitivity and corresponding uncertainty analysis for responses of neutronics calculations have been accomplished and developed the S&U analysis code named UNICORN. The UNICORN code can consider the implicit effects of multigroup cross sections on the responses. The UNICORN code has been applied to typical pin-cell case in this paper, and can be proved correct by comparison the results with those of the TSUNAMI-1D code. (author)

  17. Code development of total sensitivity and uncertainty analysis for reactor physics calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wan, C.; Cao, L.; Wu, H.; Zu, T., E-mail: chenghuiwan@stu.xjtu.edu.cn, E-mail: caolz@mail.xjtu.edu.cn, E-mail: hongchun@mail.xjtu.edu.cn, E-mail: tiejun@mail.xjtu.edu.cn [Xi' an Jiaotong Univ., School of Nuclear Science and Technology, Xi' an (China); Shen, W., E-mail: Wei.Shen@cnsc-ccsn.gc.ca [Xi' an Jiaotong Univ., School of Nuclear Science and Technology, Xi' an (China); Canadian Nuclear Safety Commission, Ottawa, ON (Canada)

    2015-07-01

    Sensitivity and uncertainty analysis are essential parts for reactor system to perform risk and policy analysis. In this study, total sensitivity and corresponding uncertainty analysis for responses of neutronics calculations have been accomplished and developed the S&U analysis code named UNICORN. The UNICORN code can consider the implicit effects of multigroup cross sections on the responses. The UNICORN code has been applied to typical pin-cell case in this paper, and can be proved correct by comparison the results with those of the TSUNAMI-1D code. (author)

  18. Application of Indenting Method for Calculation of Activation Energy

    International Nuclear Information System (INIS)

    Kim, Jong-Seog; Kim, Tae-Ryong

    2006-01-01

    For the calculation of activation energy of cable materials, we used to apply the break-elongation test in accordance with ASTM D412(Stand Test Methods for Rubber Properties in Tension). For the cable jacket and insulation which have regular thickness, break-elongation test had been preferred since it showed linear character in the activation energy curve. But, for the cable which has irregular thickness or rugged surface of cable inside, break-elongation test show scattered data which can not be used for the calculation of activation energy. It is not easy to prepare break-elongation specimen for the cable smaller than 13mm diameter in accordance with ASTM D412. In the cases of above, we sometime use TGA method which heat the specimen from 50 .deg. C to 700 .deg. C at heating rates of 10, 15, 20 .deg. C/min. But, TGA is suspected for the representative of natural aging in the plant since it measure the weight decreasing rate during burning which may have different aging mechanism with that of natural aging. To solve above problems, we investigated alternatives such as indenter test. Indenter test is very convenient since it does not ask for a special test specimen as the break-elongation test does. Regular surface of cable outside is the only requirement of indenter test. Experience of activation energy calculation by using the indenter test is described herein

  19. Calculating systems-scale energy efficiency and net energy returns: A bottom-up matrix-based approach

    International Nuclear Information System (INIS)

    Brandt, Adam R.; Dale, Michael; Barnhart, Charles J.

    2013-01-01

    In this paper we expand the work of Brandt and Dale (2011) on ERRs (energy return ratios) such as EROI (energy return on investment). This paper describes a “bottom-up” mathematical formulation which uses matrix-based computations adapted from the LCA (life cycle assessment) literature. The framework allows multiple energy pathways and flexible inclusion of non-energy sectors. This framework is then used to define a variety of ERRs that measure the amount of energy supplied by an energy extraction and processing pathway compared to the amount of energy consumed in producing the energy. ERRs that were previously defined in the literature are cast in our framework for calculation and comparison. For illustration, our framework is applied to include oil production and processing and generation of electricity from PV (photovoltaic) systems. Results show that ERR values will decline as system boundaries expand to include more processes. NERs (net energy return ratios) tend to be lower than GERs (gross energy return ratios). External energy return ratios (such as net external energy return, or NEER (net external energy ratio)) tend to be higher than their equivalent total energy return ratios. - Highlights: • An improved bottom-up mathematical method for computing net energy return metrics is developed. • Our methodology allows arbitrary numbers of interacting processes acting as an energy system. • Our methodology allows much more specific and rigorous definition of energy return ratios such as EROI or NER

  20. Total-factor energy efficiency of regions in Japan

    International Nuclear Information System (INIS)

    Honma, Satoshi; Hu, Jin-Li

    2008-01-01

    This study computes the regional total-factor energy efficiency (TFEE) in Japan by employing the data envelopment analysis (DEA). A dataset of 47 prefectures in Japan for the period 1993-2003 is constructed. There are 14 inputs, including three production factors (labor employment, private, and public capital stocks) and 11 energy sources (electric power for commercial and industrial use, electric power for residential use, gasoline, kerosene, heavy oil, light oil, city gas, butane gas, propane gas, coal, and coke). GDP is the sole output. Following Fukao and Yue [2000. Regional factor inputs and convergence in Japan-how much can we apply closed economy neoclassical growth models? Economic Review 51, 136-151 (in Japanese)], data on private and public capital stocks are extended. All the nominal variables are transformed into real variables, taking into consideration the 1995 price level. For kerosene, gas oil, heavy oil, butane gas, coal, and coke, there are a few prefectures with TFEEs less than 0.7. The five most inefficient prefectures are Niigata, Wakayama, Hyogo, Chiba, and Yamaguchi. Inland regions and most regions along the Sea of Japan are efficient in energy use. Most of the inefficient prefectures that are developing mainly upon energy-intensive industries are located along the Pacific Belt Zone. A U-shaped relation similar to the environmental Kuznets curve (EKC) is discovered between energy efficiency and per capita income for the regions in Japan

  1. Total-factor energy efficiency of regions in Japan

    Energy Technology Data Exchange (ETDEWEB)

    Honma, Satoshi [Faculty of Economics, Kyushu Sangyo University, 2-3-1 Matsukadai, Higashi-ku, Fukuoka 813-8503 (Japan); Hu, Jin-Li [Institute of Business and Management, National Chiao Tung University (China)

    2008-02-15

    This study computes the regional total-factor energy efficiency (TFEE) in Japan by employing the data envelopment analysis (DEA). A dataset of 47 prefectures in Japan for the period 1993-2003 is constructed. There are 14 inputs, including three production factors (labor employment, private, and public capital stocks) and 11 energy sources (electric power for commercial and industrial use, electric power for residential use, gasoline, kerosene, heavy oil, light oil, city gas, butane gas, propane gas, coal, and coke). GDP is the sole output. Following Fukao and Yue [2000. Regional factor inputs and convergence in Japan - how much can we apply closed economy neoclassical growth models? Economic Review 51, 136-151 (in Japanese)], data on private and public capital stocks are extended. All the nominal variables are transformed into real variables, taking into consideration the 1995 price level. For kerosene, gas oil, heavy oil, butane gas, coal, and coke, there are a few prefectures with TFEEs less than 0.7. The five most inefficient prefectures are Niigata, Wakayama, Hyogo, Chiba, and Yamaguchi. Inland regions and most regions along the Sea of Japan are efficient in energy use. Most of the inefficient prefectures that are developing mainly upon energy-intensive industries are located along the Pacific Belt Zone. A U-shaped relation similar to the environmental Kuznets curve (EKC) is discovered between energy efficiency and per capita income for the regions in Japan. (author)

  2. Total Corporate social responsibility report 2004. Sharing our energy; TOTAL rapport societal and environnemental 2004. Notre energie en partage

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-05-15

    This document presents the social and environmental activities of the group Total for the year 2004. It provides information on the ethical aspects of the governance, the industrial security, the environmental policy, the public health and the occupational safety, the social liability and the economical and social impact of the group activities in the local development, the contribution to the climatic change fight and the development of other energy sources. (A.L.B.)

  3. Calculation of the Coulomb nuclear energy for the 1fsub(7/2) shell

    International Nuclear Information System (INIS)

    Kaminski, V.A.; Shpikovski, S.

    1980-01-01

    Calculated was the Coulomb energy for nuclei with half-filled 1fsub(7/2) shell i.e. for configurations, where quasiparticle basis can serve as a total basis for precise calculations. Presented are calculation results of vector and tensor components of the Coulomb energy for Ca-Se-Ti-V isobaric pairs, as well as experimental and theoretical values for the Coulomb displacements. To estimate the Coulomb energies used were wave functions of a Hamiltonian taking account of pair and quadrupole interactions. There is good agreement with experimental data. Quasiparticle consideration is useful for calculating matrix elements of half-filled shells and for the cases of such an isospin value, where the technique of genealogical coefficients becomes extremely cumbersome

  4. Models for calculation of dissociation energies of homonuclear diatomic molecules

    International Nuclear Information System (INIS)

    Brewer, L.; Winn, J.S.

    1979-08-01

    The variation of known dissociation energies of the transition metal diatomics across the Periodic Table is rather irregular like the bulk sublimation enthalpy, suggesting that the valence-bond model for bulk metallic systems might be applicable to the gaseous diatomic molecules and the various intermediate clusters. Available dissociation energies were converted to valence-state bonding energies considering various degrees of promotion to optimize the bonding. The degree of promotion of electrons to increase the number of bonding electrons is smaller than for the bulk, but the trends in bonding energy parallel the behavior found for the bulk metals. Thus using the established trends in bonding energies for the bulk elements, it was possible to calculate all unknown dissociation energies to provide a complete table of dissociation energies for all M 2 molecules from H 2 to Lr 2 . For solids such as Mg, Al, Si and most of the transition metals, large promotion energies are offset by strong bonding between the valence state atoms. The main question is whether bonding in the diatomics is adequate to sustain extensive promotion. The most extreme example for which a considerable difference would be expected between the bulk and the diatomics would be that of the Group IIA and IIB metals. The first section of this paper which deals with the alkaline earths Mg and Ca demonstrates a significant influence of the excited valence state even for these elements. The next section then expands the treatment to transition metals

  5. Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

    Science.gov (United States)

    Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew

    2000-01-01

    One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous

  6. Complex Correlation Kohn-T Method of Calculating Total and Elastic Cross Sections. Part 1; Electron-Hydrogen Elastic Scattering

    Science.gov (United States)

    Bhatia, A. K.; Temkin, A.; Fisher, Richard R. (Technical Monitor)

    2001-01-01

    We report on the first part of a study of electron-hydrogen scattering, using a method which allows for the ab initio calculation of total and elastic cross sections at higher energies. In its general form the method uses complex 'radial' correlation functions, in a (Kohn) T-matrix formalism. The titled method, abbreviated Complex Correlation Kohn T (CCKT) method, is reviewed, in the context of electron-hydrogen scattering, including the derivation of the equation for the (complex) scattering function, and the extraction of the scattering information from the latter. The calculation reported here is restricted to S-waves in the elastic region, where the correlation functions can be taken, without loss of generality, to be real. Phase shifts are calculated using Hylleraas-type correlation functions with up to 95 terms. Results are rigorous lower bounds; they are in general agreement with those of Schwartz, but they are more accurate and outside his error bounds at a couple of energies,

  7. EELOSS: the program for calculation of electron energy loss data

    International Nuclear Information System (INIS)

    Tanaka, Shun-ichi

    1980-10-01

    A computer code EELOSS has been developed to obtain the electron energy loss data required for shielding and dosimetry of beta- and gamma-rays in nuclear plants. With this code, the following data are obtainable for any energy from 0.01 to 15 MeV in any medium (metal, insulator, gas, compound, or mixture) composed of any choice of 69 elements with atomic number 1 -- 94: a) Collision stopping power, b) Restricted collision stopping power, c) Radiative stopping power, and d) Bremsstrahlung production cross section. The availability of bremsstrahlung production cross section data obtained by the EELOSS code is demonstrated by the comparison of calculated gamma-ray spectrum with measured one in Pb layer, where electron-photon cascade is included implicitly. As a result, it is concluded that the uncertainty in the bremsstrahlung production cross sections is negligible in the practical shielding calculations of gamma rays of energy less than 15 MeV, since the bremsstrahlung production cross sections increase with the gamma-ray energy and the uncertainty for them decreases with increasing the gamma-ray energy. Furthermore, the accuracy of output data of the EELOSS code is evaluated in comparison with experimental data, and satisfactory agreements are observed concerning the stopping power. (J.P.N.)

  8. Improved initial guess for minimum energy path calculations

    International Nuclear Information System (INIS)

    Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt; Jónsson, Hannes

    2014-01-01

    A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of pairwise distances at each discretization point along the path and the nudged elastic band method then used to find an optimal path on this image dependent pair potential (IDPP) surface. This provides an initial path for the more computationally intensive calculations of a minimum energy path on an energy surface obtained, for example, by ab initio or density functional theory. The optimal path on the IDPP surface is significantly closer to a minimum energy path than a linear interpolation of the Cartesian coordinates and, therefore, reduces the number of iterations needed to reach convergence and averts divergence in the electronic structure calculations when atoms are brought too close to each other in the initial path. The method is illustrated with three examples: (1) rotation of a methyl group in an ethane molecule, (2) an exchange of atoms in an island on a crystal surface, and (3) an exchange of two Si-atoms in amorphous silicon. In all three cases, the computational effort in finding the minimum energy path with DFT was reduced by a factor ranging from 50% to an order of magnitude by using an IDPP path as the initial path. The time required for parallel computations was reduced even more because of load imbalance when linear interpolation of Cartesian coordinates was used

  9. Faddeev and Glauber calculations at intermediate energies in a model for n+d scattering

    International Nuclear Information System (INIS)

    Elster, Ch.; Lin, T.; Gloeckle, W.; Jeschonnek, S.

    2008-01-01

    Obtaining cross sections for nuclear reactions at intermediate energies based on the Glauber formulation has a long tradition. Only recently the energy regime of a few hundred MeV has become accessible to ab initio Faddeev calculations of three-body scattering. In order to go to higher energies, the Faddeev equation for three-body scattering is formulated and directly solved without employing a partial wave decomposition. In the simplest form the Faddeev equation for interacting scalar particles is a three-dimensional integral equation in five variables, from which the total cross section, the cross sections for elastic scattering and breakup reactions, as well as differential cross sections are obtained. The same observables are calculated based on the Glauber formulation. The first order Glauber calculation and the Glauber rescattering corrections are compared in detail with the corresponding terms of the Faddeev multiple scattering series for projectile energies between 100 MeV and 2 GeV

  10. Monte Carlo calculations for intermediate-energy standard neutron field

    International Nuclear Information System (INIS)

    Joneja, O.P.; Subbukutty, K.; Iyengar, S.B.D.; Navalkar, M.P.

    Intermediate-Energy Standard Neutron Field (ISNF) which produces a well characterised spectrum in the energy range of interest for fast reactors including breeders, has been set up at NBS using thin enriched 235 U fission sources. A proposal has been made for setting up a similar facility at BARC using however, easily available natural U instead of enriched U sources, to start with. In order to simulate the neutronics of such a facility Monte Carlo method of calculations has been adopted and developed. The results of these calculations have been compared with those of NBS and it is found that there may be a maximum difference of 10% in spectrum characteristics for the two cases of using thick and thin fission sources. (K.B.)

  11. Calculation of the energy of stacking faults in uranium dioxide

    International Nuclear Information System (INIS)

    Lefebvre, J.-M.; Soullard, J.

    1976-01-01

    Energy computations of some (100), (110) and (111), planar defects were performed using an ionic bond model for stoichiometric uranium dioxyde. The repulsive contribution to the fault was estimated in two different ways, i.e. using the Born-Mayer classical treatment, or potentials derived from shell model calculations. The stability of the various defect configurations has been studied; on the basis of the numerical values, it may be concluded that dislocation dissociation is unlikely in stoichiometric uranium dioxyde. (Auth.)

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

    DEFF Research Database (Denmark)

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

    1992-01-01

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

  13. The total flow concept for geothermal energy conversion

    Science.gov (United States)

    Austin, A. L.

    1974-01-01

    A geothermal development project has been initiated at the Lawrence Livermore Laboratory (LLL) to emphasize development of methods for recovery and conversion of the energy in geothermal deposits of hot brines. Temperatures of these waters vary from 150 C to more than 300 C with dissolved solids content ranging from less than 0.1% to over 25% by weight. Of particular interest are the deposits of high-temperature/high-salinity brines, as well as less saline brines, known to occur in the Salton Trough of California. Development of this resource will depend on resolution of the technical problems of brine handling, scale and precipitation control, and corrosion/erosion resistant systems for efficient conversion of thermal to electrical energy. Research experience to date has shown these problems to be severe. Hence, the LLL program emphasizes development of an entirely different approach called the Total Flow concept.

  14. Total, accessible and reserve wind energy resources in Bulgaria

    International Nuclear Information System (INIS)

    Ivanov, P.; Trifonova, L.

    1996-01-01

    The article is a part of the international project 'Bulgaria Country Study to Address Climate Change Inventory of the Greenhouse Gases Emission and Sinks Alternative Energy Balance and Technology Programs' sponsored by the Department of Energy, US. The 'total' average annual wind resources in Bulgaria determined on the basis wind velocity density for more than 100 meteorological stations are estimated on 125 000 TWh. For the whole territory the theoretical wind power potential is about 14200 GW. The 'accessible' wind resources are estimated on about 62000 TWh. The 'reserve' (or usable) wind resources are determined using 8 velocity intervals for WECS (Wind Energy Conversion Systems) operation, number and disposition of turbines, and the usable (3%) part of the territory. The annual reserve resources are estimated at about 21 - 33 TWh. The 'economically beneficial' wind resources (EBWR) are those part of the reserve resources which could be included in the country energy balance using specific technologies in specific time period. It is foreseen that at year 2010 the EBWR could reach 0.028 TWh. 7 refs., 2 tabs., 1 fig

  15. Resonance capture reactions with a total energy detector

    International Nuclear Information System (INIS)

    Macklin, R.L.

    1978-01-01

    The determination of nuclear reaction rates is considered; the Moxon--Rae detector and pulse height weighting are reviewed. This method has been especially useful in measuring (n,γ) cross sections. Strength functions and level spacing can be derived from (n,γ) yields. The relevance of neutron capture data to astrophysical nucleosynthesis is pointed out. The total gamma energy detection method has been applied successfully to radiative neutron capture cross section measurements. A bibliography of most of the published papers reporting neutron capture cross sections measured by the pulse height weighting technique is included. 55 references

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  17. Non-Equilibrium Properties from Equilibrium Free Energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.

    2012-01-01

    Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

  18. Calculation and Measurement of Low-Energy Radiative Moller Scattering

    Science.gov (United States)

    Epstein, Charles; DarkLight Collaboration

    2017-09-01

    A number of current nuclear physics experiments have come to rely on precise knowledge of electron-electron (Moller) and positron-electron (Bhabha) scattering. Some of these experiments, having lepton beams on targets containing atomic electrons, use these purely-QED processes as normalization. In other scenarios, with electron beams at low energy and very high intensity, Moller scattering and radiative Moller scattering have such enormous cross-sections that the backgrounds they produce must be understood. In this low-energy regime, the electron mass is also not negligible in the calculation of the cross section. This is important, for example, in the DarkLight experiment (100 MeV). As a result, we have developed a new event generator for the radiative Moller and Bhabha processes, with new calculations that keep all terms of the electron mass. The MIT High Voltage Research Laboratory provides us a unique opportunity to study this process experimentally and compare it with our work, at a low beam energy of 2.5 MeV where the effects of the electron mass are significant. We are preparing a dedicated apparatus consisting of a magnetic spectrometer in order to directly measure this process. An overview of the calculation and the status of the experiment will be presented.

  19. Window Energy Rating System and Calculation of Energy Performance of Windows

    DEFF Research Database (Denmark)

    Laustsen, Jacob Birck; Svendsen, Svend

    The goal of reducing the energy consumption in buildings is the background for the introduction of an energy rating system of fenestration products in Denmark. The energy rating system requires that producers declare, among other things, the heat loss coefficient, U, and the total solar energy...... development, e.g. when the resulting effects of a reduced frame area are evaluated....

  20. In adolescence a higher 'eveningness in energy intake' is associated with higher total daily energy intake.

    Science.gov (United States)

    Diederichs, Tanja; Perrar, Ines; Roßbach, Sarah; Alexy, Ute; Buyken, Anette E

    2018-05-26

    The present manuscript addressed two hypotheses: (i) As children age, energy intake is shifted from morning (energy intake energy intake >6pm) (ii) A higher 'eveningness in energy intake' (i.e. evening minus morning energy intake) is associated with a higher total daily energy intake. Data were analyzed from 262 DONALD cohort study participants, who had completed at least one 3-day weighed dietary record in the age groups 3/4, 5/6, 7/8, 9/10, 11/12, 13/14, 15/16 and 17/18 years (y). 'Eveningness in energy intake' was compared across age groups and related to total daily energy intake for each age group (multiple cross-sectional analyses). 'Eveningness' increased progressively from age group 3/4y to age group 17/18y. A median surplus of evening energy intake (i.e. when evening intake exceeded morning intake) was firstly observed for age group 11/12y. From age group 11/12y onwards, a higher 'eveningness' was associated with a higher total daily energy intake (all p energy intake between the highest and the lowest tertile of 'eveningness' was largest for age group 17/18y, amounting to an 11% higher intake among adolescents in the highest as compared to those in the lowest tertile. In conclusion, energy intake progressively shifts from morning to evening hours as children age. Once evening energy intake exceeds morning energy intake, a higher 'eveningness in energy intake' is associated with higher total daily energy intake. Copyright © 2018 Elsevier Ltd. All rights reserved.

  1. Calculated intensity of high-energy neutron beams

    International Nuclear Information System (INIS)

    Mustapha, B.; Nolen, J.A.; Back, B.B.

    2004-01-01

    The flux, energy and angular distributions of high-energy neutrons produced by in-flight spallation and fission of a 400 MeV/A 238 U beam and by the break-up of a 400 MeV/A deuteron beam are calculated. In both cases very intense secondary neutron beams are produced, peaking at zero degrees, with a relatively narrow energy spread. Such secondary neutron beams can be produced with the primary beams from the proposed rare isotope accelerator driver linac. The break-up of a 400 kW deuteron beam on a liquid-lithium target can produce a neutron flux of >10 10 neutrons/cm 2 /s at a distance of 10 m from the target

  2. Graphical Calculation of Estimated Energy Expenditure in Burn Patients.

    Science.gov (United States)

    Egro, Francesco M; Manders, Ernest C; Manders, Ernest K

    2018-03-01

    Historically, estimated energy expenditure (EEE) has been related to the percent of body surface area burned. Subsequent evaluations of these estimates have indicated that the earlier formulas may overestimate the amount of caloric support necessary for burn-injured patients. Ireton-Jones et al derived 2 equations for determining the EEE required to support burn patients, 1 for ventilator-dependent patients and 1 for spontaneously breathing patients. Evidence has proved their reliability, but they remain challenging to apply in a clinical setting given the difficult and cumbersome mathematics involved. This study aims to introduce a graphical calculation of EEE in burn patients that can be easily used in the clinical setting. The multivariant linear regression analysis from Ireton-Jones et al yielded equations that were rearranged into the form of a simple linear equation of the type y = mx + b. By choosing an energy expenditure and the age of the subject, the weight was calculated. The endpoints were then calculated, and a graph was mapped by means of Adobe FrameMaker. A graphical representation of Ireton-Jones et al's equations was obtained by plotting the weight (kg) on the y axis, the age (years) on the x axis, and a series of parallel lines representing the EEE in burn patients. The EEE has been displayed graphically on a grid to allow rapid determination of the EEE needed for a given patient of a designated weight and age. Two graphs were plotted: 1 for ventilator-dependent patients and 1 for spontaneously breathing patients. Correction factors for sex, the presence of additional trauma, and obesity are indicated on the graphical calculators. We propose a graphical tool to calculate caloric requirements in a fast, easy, and portable manner.

  3. Reaction and total cross sections for low energy π+ and π- on isospin zero nuclei

    International Nuclear Information System (INIS)

    Saunders, A.; Ho/ibraten, S.; Kraushaar, J.J.; Kriss, B.J.; Peterson, R.J.; Ristinen, R.A.; Brack, J.T.; Hofman, G.; Gibson, E.F.; Morris, C.L.

    1996-01-01

    Reaction and total cross sections for π + and π - on targets of 2 H, 6 Li, C, Al, Si, S, and Ca have been measured for beam energies from 42 to 65 MeV. The cross sections are proportional to the target mass at 50 MeV, consistent with transparency to these projectiles. The cross sections are compared to theoretical calculations. copyright 1996 The American Physical Society

  4. Higher order energy transfer. Quantum electrodynamical calculations and graphical representation

    International Nuclear Information System (INIS)

    Jenkins, R.D.

    2000-01-01

    In Chapter 1, a novel method of calculating quantum electrodynamic amplitudes is formulated using combinatorial theory. This technique is used throughout instead of conventional time-ordered methods. A variety of hyperspaces are discussed to highlight isomorphism between a number of A generalisation of Pascal's triangle is shown to be beneficial in determining the form of hyperspace graphs. Chapter 2 describes laser assisted resonance energy transfer (LARET), a higher order perturbative contribution to the well-known process resonance energy transfer, accommodating an off resonance auxiliary laser field to stimulate the migration. Interest focuses on energy exchanges between two uncorrelated molecular species, as in a system where molecules are randomly oriented. Both phase-weighted and standard isotropic averaging are required for the calculations. Results are discussed in terms of a laser intensity-dependent mechanism. Identifying the applied field regime where LARET should prove experimentally significant, transfer rate increases of up to 30% are predicted. General results for three-center energy transfer are elucidated in chapter 3. Cooperative and accretive mechanistic pathways are identified with theory formulated to elicit their role in a variety of energy transfer phenomena and their relative dominance. In multichromophoric the interplay of such factors is analysed with regard to molecular architectures. The alignments and magnitudes of donor and acceptor transition moments and polarisabilities prove to have profound effects on achievable pooling efficiency for linear configurations. Also optimum configurations are offered. In ionic lattices, although both mechanisms play significant roles in pooling and cutting processes, only the accretive is responsible for sensitisation. The local, microscopic level results are used to gauge the lattice response, encompassing concentration and structural effects. (author)

  5. Stored energy calculation: the state of the art

    International Nuclear Information System (INIS)

    Cunningham, M.E.; Lanning, D.D.; Olsen, A.R.; Williford, R.E.; Hann, C.R.

    1978-05-01

    The report is the result of an investigation to determine the current state of the art of fuel temperature, gap conductance, and stored energy calculations. Major emphasis was placed on the propagation of input and model uncertainties. To support this study a comparison was made to the observed variability of experimental data for fuel centerline temperature and gap conductance values. The uncertainty analysis was performed by identifying major thermal models and collecting them into an abstract of a thermal performance code. Uncertainties in the calculations were determined using the method of propagation of uncertainties with a first order Taylor series approximation to the nonlinear functions. Output uncertainty results are presented for the beginning of fuel life, the end of life, and throughout a typical power history. Also presented is an influence and importance analysis for the input parameters. It is concluded that the relative uncertainty in stored energy is approximately +-20 percent at beginning of fuel life, and increases to +-25 to 40 percent contact. The foregoing are 3 sigma (99.9 percent) confidence intervals. The most important contributors to stored energy uncertainty are linear heat rating and fuel thermal conductivity

  6. Calculation steps. Building integrated energy supply; Beregningsgang. Bygningsintegreret energiforsyning

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, Rasmus L.; Noergaard, J.; Daniels, O.; Justesen, R.O.

    2011-08-15

    In the future, buildings will not only act as consumers of energy but as producers as well. For these ''prosumers'', energy production by use of solar panels, photovoltaics and heat pumps etc will be essential. The objective of this project was to find the most optimal combinations of building insulation and use of renewable energy sources in existing buildings in terms of economics and climate impacts. Five houses were analyzed based on different personal load, consumption profiles, solar orientation and proposed building envelope improvements and use of combinations of renewable energy systems. The analysis was conducted by making a large number of simulations. The present report describes the applied simulation models, and explains the results and computer codes. The parameter variations are described for each house as well as the common calculation steps for each house. The results are presented in case sheets, as performance graphs, and top-50 lists for the best cases regarding CO{sub 2} emission, energy consumption and economics. (ln)

  7. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Directory of Open Access Journals (Sweden)

    Porta A.

    2016-01-01

    Full Text Available Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland using Total Absorption Spectroscopy (TAS. TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  8. Energy-analysis of the total nuclear energy cycle based on light water reactors

    International Nuclear Information System (INIS)

    Kistemaker, J.

    1975-01-01

    The energy economy of the total nuclear energy cycle is investigated. Attention is paid to the importance of fossil fuel saving by using nuclear energy. The energy analysis is based on the construction and operation of power plants with an electric output of 1000MWe. Light water moderated reactors with a 2.7 - 3.2% enriched uranium core are considered. Additionally, the whole fuel cycle including ore winning and refining, enrichment and fuel element manufacturing and reprocessing has been taken into account. Neither radioactive waste storage problems nor safety problems related to the nuclear energy cycle and safeguarding have been dealt with, as exhaustive treatments can be found elswhere

  9. Advancing Drug Discovery through Enhanced Free Energy Calculations.

    Science.gov (United States)

    Abel, Robert; Wang, Lingle; Harder, Edward D; Berne, B J; Friesner, Richard A

    2017-07-18

    A principal goal of drug discovery project is to design molecules that can tightly and selectively bind to the target protein receptor. Accurate prediction of protein-ligand binding free energies is therefore of central importance in computational chemistry and computer aided drug design. Multiple recent improvements in computing power, classical force field accuracy, enhanced sampling methods, and simulation setup have enabled accurate and reliable calculations of protein-ligands binding free energies, and position free energy calculations to play a guiding role in small molecule drug discovery. In this Account, we outline the relevant methodological advances, including the REST2 (Replica Exchange with Solute Temperting) enhanced sampling, the incorporation of REST2 sampling with convential FEP (Free Energy Perturbation) through FEP/REST, the OPLS3 force field, and the advanced simulation setup that constitute our FEP+ approach, followed by the presentation of extensive comparisons with experiment, demonstrating sufficient accuracy in potency prediction (better than 1 kcal/mol) to substantially impact lead optimization campaigns. The limitations of the current FEP+ implementation and best practices in drug discovery applications are also discussed followed by the future methodology development plans to address those limitations. We then report results from a recent drug discovery project, in which several thousand FEP+ calculations were successfully deployed to simultaneously optimize potency, selectivity, and solubility, illustrating the power of the approach to solve challenging drug design problems. The capabilities of free energy calculations to accurately predict potency and selectivity have led to the advance of ongoing drug discovery projects, in challenging situations where alternative approaches would have great difficulties. The ability to effectively carry out projects evaluating tens of thousands, or hundreds of thousands, of proposed drug candidates

  10. Totally implantable total artificial heart and ventricular assist device with multipurpose miniature electromechanical energy system.

    Science.gov (United States)

    Takatani, S; Orime, Y; Tasai, K; Ohara, Y; Naito, K; Mizuguchi, K; Makinouchi, K; Damm, G; Glueck, J; Ling, J

    1994-01-01

    A multipurpose miniature electromechanical energy system has been developed to yield a compact, efficient, durable, and biocompatible total artificial heart (TAH) and ventricular assist device (VAD). Associated controller-driver electronics were recently miniaturized and converted into hybrid circuits. The hybrid controller consists of a microprocessor and controller, motor driver, Hall sensor, and commutation circuit hybrids. The sizing study demonstrated that all these components can be incorporated in the pumping unit of the TAH and VAD, particularly in the centerpiece of the TAH and the motor housing of the VAD. Both TAH and VAD pumping units will start when their power line is connected to either the internal power pack or the external battery unit. As a redundant driving and diagnostic port, an emergency port was newly added and will be placed in subcutaneous location. In case of system failure, the skin will be cut down, and an external motor drive or a pneumatic driver will be connected to this port to run the TAH. This will minimize the circulatory arrest time. Overall efficiency of the TAH without the transcutaneous energy transmission system was 14-18% to deliver pump outputs of 4-9 L/min against the right and left afterload pressures of 25 and 100 mm Hg. The internal power requirement ranged from 6 to 13 W. The rechargeable batteries such as NiCd or NiMH with 1 AH capacity can run the TAH for 30-45 min. The external power requirement, when TETS efficiency of 75% was assumed, ranged from 8 to 18 W. The accelerated endurance test in the 42 degrees C saline bath demonstrated stable performance over 4 months. Long-term endurance and chronic animal studies will continue toward a system with 5 years durability by the year 2000.

  11. Biomass energy in Jordan, and its potential contribution towards the total energy mix of the Kingdom

    International Nuclear Information System (INIS)

    Al-Dabbas, Moh'd A. F.

    1994-04-01

    An evaluation of Jordan's bio-energy status was carried out. Available sources and the viability of exploitation were studied in order to identify the size of contribution that bio-energy could provide to the total energy mix of the Kingdom. The advantages of biogas technology were discussed, and a general description of Jordan's experience in this field was presented. Data on Jordan' animal, municipal, and agricultural wastes that are available as a potential source of bio-energy was tabulated. The report ascertained the economic feasibility of biogas utilization in Jordan, and concluded that the annual energy production potential from biogas, with only animal wastes being utilized, would amount to 80,000 ton oil equivalent. This amount of energy is equivalent to 2% of Jordan's total energy consumption in 1992. The utilization of biogas from municipal wastes would produce an additional 2.5% of the total energy consumption of Jordan. The annual value of utilizing animal and municipal wastes would reach 23 million Jordanian Dinars (JD). This value would increase to 61.5 million JD with the utilization of human wastes. The investment required for the utilization of bio-energy sources in Amman and its suburbs on the scale of family unit fermenters was estimated to be in the order of a million JD. The size of investment for industrial scale utilization for power generation with an electricity feed to the national grid, would range from 3 to 4 million JD. (A.M.H.). 8 refs., 4 tabs

  12. Institutional applications of solar total-energy systems. Draft final report. Volume 2. Appendixes

    Energy Technology Data Exchange (ETDEWEB)

    None

    1978-07-01

    The appendices present the analytical basis for the analysis of solar total energy (STE) systems. A regional-climate model and a building-load requirements model are developed, along with fuel-price scenarios. Life-cycle costs are compared for conventional-utility, total energy, and STE systems. Thermal STE system design trade-offs are performed and thermal STE system performance is determined. The sensitivity of STE competitiveness to fuel prices is examined. The selection of the photovoltaic array is briefly discussed. The institutional-sector decision processes are analyzed. Hypothetical regional back-up rates and electrical-energy costs are calculated. The algorithms and equations used in operating the market model are given, and a general methodology is developed for projecting the size of the market for STE systems and applied to each of 8 institutional subsectors. (LEW)

  13. Dependence of the quasipotential on the total energy of a two-particle system

    International Nuclear Information System (INIS)

    Kapshai, V.N.; Savrin, V.I.; Skachkov, N.B.

    1987-01-01

    For a system of two relativistic particles described in the Logunov-Tavkhelidze one-time approach the dependence of the quasipotential of one-boson exchange on the total energy of the system is calculated. It is shown that despite the nonlocal form of the obtained quasipotential the three-dimensional equations for the waves function can be reduced by a partial expansion to one-dimensional equations. The influence of the energy dependence of the quasipotential on its behavior in the coordinate representation is discussed

  14. On the dependence of quasipotential on the total energy of a two-particle system

    International Nuclear Information System (INIS)

    Kapshaj, V.N.; Savrin, V.I.

    1986-01-01

    For a system of two relativistic particles described in the framework of the Logunov-Tavkhelidze one-time approach the dependence is calculated of the one-boson exchange potential on the total energy of the system. It is shown that in spite of a nonlocal form of the quasipotential obtained, three-dimensional equations for the wave function are reduced to one-dimensional ones by means of partial expansion. Influence of the energy dependence of the quasipotential on its behaviour in the coordinate representation is discussed

  15. Development of nuclear models for higher energy calculations

    International Nuclear Information System (INIS)

    Bozoian, M.; Siciliano, E.R.; Smith, R.D.

    1988-01-01

    Two nuclear models for higher energy calculations have been developed in the regions of high and low energy transfer, respectively. In the former, a relativistic hybrid-type preequilibrium model is compared with data ranging from 60 to 800 MeV. Also, the GNASH exciton preequilibrium-model code with higher energy improvements is compared with data at 200 and 318 MeV. In the region of low energy transfer, nucleon-nucleus scattering is predominately a direct reaction involving quasi-elastic collisions with one or more target nucleons. We discuss various aspects of quasi-elastic scattering which are important in understanding features of cross sections and spin observables. These include (1) contributions from multi-step processes; (2) damping of the continuum response from 2p-2h excitations; (3) the ''optimal'' choice of frame in which to evaluate the nucleon-nucleon amplitudes; and (4) the effect of optical and spin-orbit distortions, which are included in a model based on the RPA the DWIA and the eikonal approximation. 33 refs., 15 figs

  16. The K + - Nucleus Microscopic Optical Potential and Calculations of the Corresponding Differential Elastic and Total Reaction Cross Sections

    International Nuclear Information System (INIS)

    Zemlyanaya, E.V.; Lukyanov, K.V.; Lukyanov, V.K.; Hanna, K.M.

    2009-01-01

    The microscopic optical potential (OP) is calculated for the K+-meson scattering on the 12 C and 40 Ca nuclei at intermediate energies. This potential has no free parameters and based on the known kaon-nucleon amplitude and nuclear density distribution functions. Then, the Klein-Gordon equation is written in the form of the relativistic Schrodinger equation where terms quadratic in the potential was estimated can be neglected. The latter equations adapted to the considered task and solved numerically. The effect of revitalization is shown to play a significant role. A good agreement with the experimental data on differential elastic cross sections is obtained. However, to explain the data on total reaction cross sections the additional surface term of OP was introduced to account for influence of the peripheral nuclear reaction channels

  17. Energy management for cost reduction in the production. TEEM - Total Energy Efficiency Management; Energiemanagement zur Kostensenkung in der Produktion. TEEM - Total Energy Efficiency Management

    Energy Technology Data Exchange (ETDEWEB)

    Westkaemper, Engelbert; Verl, Alexander (eds.)

    2009-07-01

    Within the workshop of the Fraunhofer Institute for Manufacturing Engineering and Automation IPA (Stuttgart, Federal Republic of Germany) at 6th October, 2009, in Stuttgart the following lectures were held: (1) Presentation of Fraunhofer Institute for Manufacturing Engineering and Automation IPA (Engelbert Westkaemper); (2) TEEM - Total Energy Efficiency Management - ''With energy management to an energy efficient production'' (Alexander Schloske); (3) DIN EN 16001 Introduction of an energy management system - utilization and advantages for companies (Sylvia Wahren); (4) Analysis of the energy efficiency with power flow - Support and implementation at factory planning and optimization of production (Klaus Erlach); (5) Total Energy Efficiency Management - Approaches at the company Kaercher in injection moulding for example (Axel Leschtar); (6) Modelling the embodied product energy (Shahin Rahimifard); (7) Acquisition of energy data in the production - Technologies and possibilities (Joachim Neher); (8) Active energy management by means of an ''energy control centre'' - Analysis of the real situation and upgrading measures in the production using coating plants as an example (Wolfgang Klein); (9) Visualisation and simulation of energy values in the digital factory (Carmen Constantinescu, Axel Bruns).

  18. Environment-adjusted total-factor energy efficiency of Taiwan's service sectors

    International Nuclear Information System (INIS)

    Fang, Chin-Yi; Hu, Jin-Li; Lou, Tze-Kai

    2013-01-01

    This study computes the pure technical efficiency (PTE) and energy-saving target of Taiwan's service sectors during 2001–2008 by using the input-oriented data envelopment analysis (DEA) approach with the assumption of a variable returns-to-scale (VRS) situation. This paper further investigates the effects of industry characteristics on the energy-saving target by applying the four-stage DEA proposed by Fried et al. (1999). We also calculate the pre-adjusted and environment-adjusted total-factor energy efficiency (TFEE) scores in these service sectors. There are three inputs (labor, capital stock, and energy consumption) and a single output (real GDP) in the DEA model. The most energy efficient service sector is finance, insurance and real estate, which has an average TFEE of 0.994 and an environment-adjusted TFEE (EATFEE) of 0.807. The study utilizes the panel-data, random-effects Tobit regression model with the energy-saving target (EST) as the dependent variable. Those service industries with a larger GDP output have greater excess use of energy. The capital–labor ratio has a significantly positive effect while the time trend variable has a significantly negative impact on the EST, suggesting that future new capital investment should also be accompanied with energy-saving technology in the service sectors. - Highlights: • The technical efficiency and energy-saving target of service sectors are assessed. • The pre-adjusted and environment-adjusted total-factor energy efficiency scores in services are assessed. • The industrial characteristic differences are examined by the panel-data, random-effects Tobit regression model. • Labor, capital, and energy and an output (GDP) are included in the DEA model. • Future new capital investment should also be accompanied with energy-saving technology in the service sectors

  19. Energy conservation for houses and its calculation methods

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S H

    1981-04-01

    The concept of energy conservation of houses has been developed and began to be applied widely since the first oil crisis. Now we can say definitely that insulating a house is the most effective way of saving energy, and the renewable energy sources are useful only when the demand for space heating and hot water is minimized by insulating. If a house is well insulated, it will need a much smaller, simpler and cheaper heating system. So it will be less efficient to put a solar collector and wind generator on a poorly insulated house. Architects and engineers should have a certain level of practical knowledge of insulation for house to persuade customers using insulating materials and structure. Moreover, it is very essential to amend the existing building codes in order to facilitate this basic necessity. For instance, the Building Regulations of Denmark requires a U-value of 0.4 W/m/sup 2/ degC for heavy weight external wall. If the cavity wall has outer and inner leaf of just normal brick with internal finish of 20 mm cement mortar, which is a typical wall construction for houses in Korea, the thickness of insulation materials to the cavity can be calculated in order to fullfil the U-value of 0.4 W/m/sup 2/ degC in addition to the cavity of the external heavy wall: expanded polyurethane 58 mm, urea formaldehyde foam 67 mm, expanded polystyrene 78 mm, mineral wool 94 mm. The economic feasibility of solar heating system has been calculated. By applying 25% of the year inflation ratio for fuel cost, the result turns out economically comparable with solar heating systems.

  20. Total deposition of inhaled particles related to age: comparison with age-dependent model calculations

    International Nuclear Information System (INIS)

    Becquemin, M.H.; Bouchikhi, A.; Yu, C.P.; Roy, M.

    1991-01-01

    To compare experimental data with age-dependent model calculations, total airway deposition of polystyrene aerosols (1, 2.05 and 2.8 μm aerodynamic diameter) was measured in ten adults, twenty children aged 12 to 15 years, ten children aged 8 to 12, and eleven under 8 years old. Ventilation was controlled, and breathing patterns were appropriate for each age, either at rest or at light exercise. Individually, deposition percentages increased with particle size and also from rest to exercise, except in children under 12 years, in whom they decreased from 20-21.5 to 14-14.5 for 1 μm particles and from 36.8-36.9 to 32.2-33.1 for 2.05 μm particles. Comparisons with the age-dependent model showed that, at rest, the observed data concerning children agreed with those predicted and were close to the adults' values, when the latter were higher than predicted. At exercise, child data were lower than predicted and lower than adult experimental data, when the latter agreed fairly well with the model. (author)

  1. Calculation of midplane dose for total body irradiation from entrance and exit dose MOSFET measurements.

    Science.gov (United States)

    Satory, P R

    2012-03-01

    This work is the development of a MOSFET based surface in vivo dosimetry system for total body irradiation patients treated with bilateral extended SSD beams using PMMA missing tissue compensators adjacent to the patient. An empirical formula to calculate midplane dose from MOSFET measured entrance and exit doses has been derived. The dependency of surface dose on the air-gap between the spoiler and the surface was investigated by suspending a spoiler above a water phantom, and taking percentage depth dose measurements (PDD). Exit and entrances doses were measured with MOSFETs in conjunction with midplane doses measured with an ion chamber. The entrance and exit doses were combined using an exponential attenuation formula to give an estimate of midplane dose and were compared to the midplane ion chamber measurement for a range of phantom thicknesses. Having a maximum PDD at the surface simplifies the prediction of midplane dose, which is achieved by ensuring that the air gap between the compensator and the surface is less than 10 cm. The comparison of estimated midplane dose and measured midplane dose showed no dependence on phantom thickness and an average correction factor of 0.88 was found. If the missing tissue compensators are kept within 10 cm of the patient then MOSFET measurements of entrance and exit dose can predict the midplane dose for the patient.

  2. Low energy positron interactions with uracil—Total scattering, positronium formation, and differential elastic scattering cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, E. K.; Boadle, R. A.; Machacek, J. R.; Makochekanwa, C.; Sullivan, J. P. [ARC Centre for Antimatter-Matter Studies, Research School of Physics and Engineering, The Australian National University, Canberra 0200 (Australia); Chiari, L. [ARC Centre for Antimatter-Matter Studies, Flinders University, GPO Box 2100, Adelaide, 5001 SA (Australia); Buckman, S. J., E-mail: Stephen.buckman@anu.edu.au [ARC Centre for Antimatter-Matter Studies, Research School of Physics and Engineering, The Australian National University, Canberra 0200 (Australia); Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Brunger, M. J. [ARC Centre for Antimatter-Matter Studies, Flinders University, GPO Box 2100, Adelaide, 5001 SA (Australia); Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Garcia, G. [Instituto de Fısica Fundamental, Consejo Superior de Investigationes Cientıficas (CSIC), Serrano 113-bis, E-28006 Madrid (Spain); Blanco, F. [Departamento de Fısica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, E-28040 Madrid (Spain); Ingolfsson, O. [Department of Chemistry, Science Institute, University of Iceland, Reykjavík 107 (Iceland)

    2014-07-21

    Measurements of the grand total and total positronium formation cross sections for positron scattering from uracil have been performed for energies between 1 and 180 eV, using a trap-based beam apparatus. Angular, quasi-elastic differential cross section measurements at 1, 3, 5, 10, and 20 eV are also presented and discussed. These measurements are compared to existing experimental results and theoretical calculations, including our own calculations using a variant of the independent atom approach.

  3. Calculation of the intermediate energy activation cross section

    Energy Technology Data Exchange (ETDEWEB)

    Furihata, Shiori; Yoshizawa, Nobuaki [Mitsubishi Research Inst., Inc., Tokyo (Japan)

    1997-03-01

    We discussed the activation cross section in order to predict accurately the activation of soil around an accelerator with high energy and strong intensity beam. For the assessment of the accuracy of activation cross sections estimated by a numerical model, we compared the calculated cross section with various experimental data, for Si(p,x){sup 22}Na, Al(p,x){sup 22}Na, Fe(p,x){sup 22}Na, Si(p,x){sup 7}Be, O(p,x){sup 3}H, Al(p,x){sup 3}H and Si(p,x){sup 3}H reactions. We used three computational codes, i.e., quantum molecular dynamics (QMD) plus statistical decay model (SDM), HETC-3STEP and the semiempirical method developed by Silberberg et.al. It is observed that the codes are accurate above 1GeV, except for {sup 7}Be production. We also discussed the difference between the activation cross sections of proton- and neutron-induced reaction. For the incident energy at 40MeV, it is found that {sup 3}H production cross sections of neutron-induced reaction are ten times as large as those of proton-induced reaction. It is also observed that the choice of the activation cross sections seriously affects to the estimate of saturated radioactivity, if the maximum energy of neutron flux is below 100MeV. (author)

  4. Projection potentials and angular momentum convergence of total energies in the full-potential Korringa–Kohn–Rostoker method

    International Nuclear Information System (INIS)

    Zeller, Rudolf

    2013-01-01

    Although the full-potential Korringa–Kohn–Rostoker Green function method yields accurate results for many physical properties, the convergence of calculated total energies with respect to the angular momentum cutoff is usually considered to be less satisfactory. This is surprising because accurate single-particle energies are expected if they are calculated by Lloyd’s formula and because accurate densities and hence accurate double-counting energies should result from the total energy variational principle. It is shown how the concept of projection potentials can be used as a tool to analyse the convergence behaviour. The key factor blocking fast convergence is identified and it is illustrated how total energies can be improved with only a modest increase of computing time. (paper)

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

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

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

  6. Preliminary results of total kinetic energy modelling for neutron-induced fission

    International Nuclear Information System (INIS)

    Visan, I.; Giubega, G.; Tudora, A.

    2015-01-01

    The total kinetic energy as a function of fission fragments mass TKE(A) is an important quantity entering in prompt emission calculations. The experimentally distributions of TKE(A) are referring to a limited number of fission systems and incident energies. In the present paper, a preliminary model for TKE calculation in neutron induced fission system is presented. The range of fission fragments is chosen as in the Point by Point treatment. The model needs as input only mass excesses and deformation parameters taken from available nuclear databases being based on the following approximations: total excitation energy of fully accelerated fission fragments TXE is calculated from energy balance of neutron-induced fission systems as sum of the total excitation energy at scission E*sciss and deformation energy Edef. The deformation energy at scission is given by minimizing the potential energy at the scission configuration. At the scission point, the fission system is described by two spheroidal fragments nearly touching by a pre-scission distance or neck caused by the nuclear forces between fragments. Therefore, the Columbian repulsion depending on neck and, consequently, on the fragments deformation at scission, is essentially in TKE determination. An approximation is made based on the fission modes. For the very symmetric fission, the dominant super long channel is characterized by long distance between fragments leading to low TKE values. Due to magic and double-magic shells closure, the dominant S1 fission mode for pairs with heavy fragment mass AH around 130-134 is characterized by spherical heavy fragment shape and easily deformed light fragment. The nearly spherical shape of the complementary fragments are characterized by minimum distance, and consequently to maximum TKE values. The results obtained for TKE(A) are in good agreement with existing experimental data for many neutron induced fission systems, e.g. ''2''3''3&apos

  7. All-loop calculations of total, elastic and single diffractive cross sections in RFT via the stochastic approach

    International Nuclear Information System (INIS)

    Kolevatov, R. S.; Boreskov, K. G.

    2013-01-01

    We apply the stochastic approach to the calculation of the Reggeon Field Theory (RFT) elastic amplitude and its single diffractive cut. The results for the total, elastic and single difractive cross sections with account of all Pomeron loops are obtained.

  8. All-loop calculations of total, elastic and single diffractive cross sections in RFT via the stochastic approach

    Energy Technology Data Exchange (ETDEWEB)

    Kolevatov, R. S. [SUBATECH, Ecole des Mines de Nantes, 4 rue Alfred Kastler, 44307 Nantes Cedex 3 (France); Boreskov, K. G. [Institute of Theoretical and Experimental Physics, 117259, Moscow (Russian Federation)

    2013-04-15

    We apply the stochastic approach to the calculation of the Reggeon Field Theory (RFT) elastic amplitude and its single diffractive cut. The results for the total, elastic and single difractive cross sections with account of all Pomeron loops are obtained.

  9. Calculation of energy costs of composite biomass stirring at biogas stations

    Science.gov (United States)

    Suslov, D. Yu; Temnikov, D. O.

    2018-03-01

    The paper is devoted to the study of the equipment to produce biogas fuel from organic wastes. The bioreactor equipped with a combined stirring system ensuring mechanical and bubbling stirring is designed. The method of energy cost calculation of the combined stirring system with original design is suggested. The received expressions were used in the calculation of the stirring system installed in the 10 m3 bioreactor: power consumed by the mixer during the start-up period made Nz =9.03 kW, operating power of the mixer made NE =1.406 kW, compressor power for bubbling stirring made NC =18.5 kW. Taking into account the operating mode of single elements of the stirring system, the energy cost made 4.38% of the total energy received by the biogas station.

  10. Study The Validity of The Direct Mathematical Method For Calculation The Total Efficiency Using Point And Disk Sources

    International Nuclear Information System (INIS)

    Hagag, O.M.; Nafee, S.S.; Naeem, M.A.; El Khatib, A.M.

    2011-01-01

    The direct mathematical method has been developed for calculating the total efficiency of many cylindrical gamma detectors, especially HPGe and NaI detector. Different source geometries are considered (point and disk). Further into account is taken of gamma attenuation from detector window or any interfacing absorbing layer. Results are compared with published experimental data to study the validity of the direct mathematical method to calculate total efficiency for any gamma detector size.

  11. Variationally Optimized Free-Energy Flooding for Rate Calculation

    Science.gov (United States)

    McCarty, James; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele

    2015-08-01

    We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy minima while ensuring bias-free transition states, thus allowing accurate kinetic rates to be obtained. We test the method on a few illustrative systems for which we obtain an order of magnitude improvement in efficiency relative to previous approaches and several orders of magnitude relative to unbiased molecular dynamics. We expect an even larger improvement in more complex systems. This and the ability of the variational approach to deal efficiently with a large number of collective variables will greatly enhance the scope of these calculations. This work is a vindication of the potential that the variational principle has if applied in innovative ways.

  12. Energy balance calculations and assessment of two thermochemical sulfur cycles

    International Nuclear Information System (INIS)

    Leger, D.; Lessart, P.; Manaud, J.P.; Benizri, R.; Courvoisier, P.

    1978-01-01

    Thermochemical cyclic processes which include the highly endothermal decomposition of sulphuric acid are promising for hydrogen production by water-splitting. Our study is directed toward two cycles of this family, each involving the formation and decomposition of sulphuric acid and including other reactions using iron sulphide for the first and oxides and bromides of copper and magnesium for the second. Thermochemical analyses of the two cycles are undertaken. Thermodynamic studies of the reactions are carried out, taking into account possible side-reactions. The concentration of reactants, products and by-products resulting from simultaneous equilibria are calculated, the problems of separation thoroughly studied and the flow-diagrams of the processes drawn up. Using as heat source the helium leaving a 3000 MWth high temperature nuclear reactor and organizing internal heat exchange the enthalpy diagrams are drawn up and the net energy balances evaluated. The overall thermal efficiencies are about 28%, a value corresponding to non-optimized process schemes. Possible improvements aiming at energy-saving and increased efficiency are indicated

  13. Individualised calculation of tissue imparted energy in breast tomosynthesis

    International Nuclear Information System (INIS)

    Geeraert, N.; Klausz, R.; Muller, S.; Bosmans, H.; Bloch, I.

    2016-01-01

    The imparted energy to the glandular tissue in the breast (glandular imparted energy, GIE) is proposed for an improved assessment of the individual radiation-induced risk resulting from X-ray breast imaging. GIE is computed from an estimation of the quantity and localisation of glandular tissue in the breast. After a digital breast tomosynthesis (DBT) acquisition, the volumetric glandular content (volumetric breast density, VBD) is computed from the central X-ray projection. The glandular tissue distribution is determined by labelling the DBT voxels to ensure the conservation of the VBD. Finally, the GIE is calculated by Monte Carlo computation on the resulting tissue-labelled DBT volume. For verification, the method was applied to 10 breast-shaped digital phantoms made of different glandular spheres in an adipose background, and to a digital anthropomorphic phantom. Results were compared to direct GIE computations on the phantoms considered as 'ground-truth'. The major limitations in accuracy are those of DBT, in particular the limited z-resolution. However, for most phantoms, the results can be considered as acceptable. (authors)

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

    Science.gov (United States)

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

    2007-01-01

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

  15. Tangible and fungible energy: Hybrid energy market and currency system for total energy management. A Masdar City case study

    International Nuclear Information System (INIS)

    Sgouridis, Sgouris; Kennedy, Scott

    2010-01-01

    We propose the introduction of an energy-based parallel currency as a means to ease the transition to energy-conscious living. Abundant fossil energy resources mask the internal and external energy costs for casual energy consumers. This situation is challenging communities that draw a significant fraction of their primary energy consumption from renewable energy sources. The Masdar Energy Credit (MEC) system is a way of translating the fundamental aspects behind energy generation and usage into a tangible reality for all users with built-in fungibility to incentivize collectively sustainable behavior. The energy credit currency (ergo) corresponds with a chosen unit of energy so that the total amount of ergos issued equals the energy supply of the community. Ergos are distributed to users (residents, commercial entities, employees, and visitors) on a subscription basis and can be surrendered in exchange for the energy content of a service. A spot market pricing mechanism is introduced to relate ergos to 'fiat' currency using a continuously variable exchange rate to prevent depletion of the sustainable energy resource. The MEC system is intended to: (i) meet the sustainable energy balance targets of a community (ii) support peak shaving or load shifting goals, and (iii) raise energy awareness.

  16. Program TOTELA calculating basic cross sections in intermediate energy region by using systematics

    International Nuclear Information System (INIS)

    Fukahori, Tokio; Niita, Koji

    2000-01-01

    Program TOTELA can calculate neutron- and proton-induced total, elastic scattering and reaction cross sections and angular distribution of elastic scattering in the intermediate energy region from 20 MeV to 3 GeV. The TOTELA adopts the systematics modified from that by Pearlstein to reproduce the experimental data and LA150 evaluation better. The calculated results compared with experimental data and LA150 evaluation are shown in figures. The TOTELA results can reproduce those data almost well. The TOTELA was developed to fill the lack of experimental data of above quantities in the intermediate energy region and to use for production of JENDL High Energy File. In the case that there is no experimental data of above quantities, the optical model parameters can be fitted by using TOTELA results. From this point of view, it is also useful to compare the optical model calculation by using RIPL with TOTELA results, in order to verify the parameter quality. Input data of TOTELA is only atomic and mass numbers of incident particle and target nuclide and input/output file names. The output of TOTELA calculation is in ENDF-6 format used in the intermediate energy nuclear data files. It is easy to modify the main routine by users. Details are written in each subroutine and main routine

  17. New directions in low energy electron molecule collision calculations

    International Nuclear Information System (INIS)

    Burke, P.G.; Noble, C.J.

    1982-01-01

    New theoretical and computational methods for studying low energy electron molecule collisions are discussed. Having considered the fixed-nuclei approximation and the form of the expansion of the total collision wavefunction, the various approximations which have been made are examined, including the static plus model exchange approximation, the static exchange approximation and the close coupling approximation, particular attention being paid to methods of including the molecular charge polarisation. Various ways which have been developed to solve the resultant equations are discussed and it is found that there is increasing emphasis being given to methods which combine the advantages of discrete multi-centre analytic bases with single centre numerical bases. (U.K.)

  18. The importance of geospatial data to calculate the optimal distribution of renewable energies

    Science.gov (United States)

    Díaz, Paula; Masó, Joan

    2013-04-01

    Specially during last three years, the renewable energies are revolutionizing the international trade while they are geographically diversifying markets. Renewables are experiencing a rapid growth in power generation. According to REN21 (2012), during last six years, the total renewables capacity installed grew at record rates. In 2011, the EU raised its share of global new renewables capacity till 44%. The BRICS nations (Brazil, Russia, India and China) accounted for about 26% of the total global. Moreover, almost twenty countries in the Middle East, North Africa, and sub-Saharan Africa have currently active markets in renewables. The energy return ratios are commonly used to calculate the efficiency of the traditional energy sources. The Energy Return On Investment (EROI) compares the energy returned for a certain source and the energy used to get it (explore, find, develop, produce, extract, transform, harvest, grow, process, etc.). These energy return ratios have demonstrated a general decrease of efficiency of the fossil fuels and gas. When considering the limitations of the quantity of energy produced by some sources, the energy invested to obtain them and the difficulties of finding optimal locations for the establishment of renewables farms (e.g. due to an ever increasing scarce of appropriate land) the EROI becomes relevant in renewables. A spatialized EROI, which uses variables with spatial distribution, enables the optimal position in terms of both energy production and associated costs. It is important to note that the spatialized EROI can be mathematically formalized and calculated the same way for different locations in a reproducible way. This means that having established a concrete EROI methodology it is possible to generate a continuous map that will highlight the best productive zones for renewable energies in terms of maximum energy return at minimum cost. Relevant variables to calculate the real energy invested are the grid connections between

  19. Total and elastic electron scattering cross sections from Xe at intermediate and high energies

    International Nuclear Information System (INIS)

    Garcia, G; Pablos, J L de; Blanco, F; Williart, A

    2002-01-01

    Experimental total electron scattering cross sections from Xe in the energy range 300-5000 eV have been obtained with experimental errors of about 3%. The method was based on the measurement of the attenuation of a linear electron beam through a Xe gas cell in combination with an electron spectroscopy technique to analyse the energy of the transmitted electrons. Differential and integral elastic cross sections have been calculated using a scattering potential method which includes relativistic effects. The consistency of our theoretical and experimental results is also discussed in the paper. Finally, analytical formulae depending on two parameters, namely the number of target electrons and the atomic polarizability, are given to reproduce the experimental data for Ne, Ar, Kr and Xe in the energy range 500-10 000 eV

  20. Comparison of analytical and Monte Carlo calculations of multi-photon effects in bremsstrahlung emission by high-energy electrons

    DEFF Research Database (Denmark)

    Mangiarotti, Alessio; Sona, Pietro; Ballestrero, Sergio

    2012-01-01

    Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are establi...

  1. Economics of total energy schemes in the liberalised European energy market

    Science.gov (United States)

    Lampret, Peter

    This thesis is concerned with the liberalisation of the European Energy markets and the affects this has had on total energy systems. The work concentrates on a number of case studies all of which are located in the area surrounding Gelsenkirchen - Bottrop - Gladbeck, the centre of the Ruhr region of Germany.The thesis describes briefly how the legislation of the parliament of the extended European Union has been interpreted and enacted into German legislation and its affects on production, transport, sales and customers. Primarily the legislation has been enacted to reduce energy costs by having a competitive market while enabling security of supply. The legislation whose development has accelerated since 1999 can lead to negative effects and these have been highlighted for the case studies chosen.The legislation and technological advances, each of them successful by themselves, do not provide the expected reduction of carbon dioxide emissions when applied to total energy system. The introduction of human behaviour as a missing link makes the problems evident and gives a theoretical basis to overcome these problems. The hypothesis is proven by eight detailed research projects and four concisely described ones.The base of the research is the experience gained on approximately 1,000 operation years of the simplest total energy system, that of centralised heating. This experience is transferred to different solutions for total energy systems and their economics in combination with the changing legislation and observation of human behaviour.The variety of topics of the case studies includes the production of heat by boiler, solar or combined heat and power and the use of fuel cells. Additionally the transfer of heat, at the place of demand is considered, either as an individual boiler in a building or as de-centralised district heating.The various results of these projects come together in a final project which covers four different heating systems in identical

  2. Calculation of almost all energy levels of baryons

    Directory of Open Access Journals (Sweden)

    Mario Everaldo de Souza

    2011-03-01

    Full Text Available It is considered that the effective  interaction between any two quarks of a baryon can be approximately described by a simple harmonic potential. The problem is firstly solved in Cartesian coordinates in order to find the energy levels irrespective of their angular momenta. Then, the problem is also solved in polar cylindrical coordinates in order to take into account the angular momenta of the levels. Comparing the two solutions, a correspondence is made between the angular momenta and parities for almost all experimentally determined levels. The agreement with the experimental data is quite impressive and, in general, the discrepancy between calculated and experimental values is below 5%. A couple of levels of $Delta$, $N$, $Sigma^{pm}$, and $Omega$ present discrepacies between 6.7% and 12.5% ($N(1655$, $N(1440$, $N(1675$, $N(1685$, $N(1700$, $N(1710$, $N(1720$, $N(1990$, $N(2600$, $Delta(1700$, $Delta(2000$, $Delta(2300$, $Sigma^{pm}(1189$, $Lambda(1520$, $Omega(1672$ and $Omega(2250$.Received: 6 June 2011, Accepted: 13 July 2011; Edited by: D. Restrepo; Reviewed by: J. H. Muñoz, Universidad del Tolima, Ibagué, Colombia and Centro Brasileiro de Pesquisas Fisica; DOI: http://dx.doi.org/10.4279/PIP.030003Cite as: M. E. de Souza, Papers in Physics 3, 030003 (2011

  3. Calculating activation energies for temperature compensation in circadian rhythms

    International Nuclear Information System (INIS)

    Bodenstein, C; Heiland, I; Schuster, S

    2011-01-01

    Many biological species possess a circadian clock, which helps them anticipate daily variations in the environment. In the absence of external stimuli, the rhythm persists autonomously with a period of approximately 24 h. However, single pulses of light, nutrients, chemicals or temperature can shift the clock phase. In the case of light- and temperature-cycles, this allows entrainment of the clock to cycles of exactly 24 h. Circadian clocks have the remarkable property of temperature compensation, that is, the period of the circadian rhythm remains relatively constant within a physiological range of temperatures. For several organisms, temperature-regulated processes within the circadian clock have been identified in recent years. However, how these processes contribute to temperature compensation is not fully understood. Here, we theoretically investigate temperature compensation in general oscillatory systems. It is known that every oscillator can be locally temperature compensated around a reference temperature, if reactions are appropriately balanced. A balancing is always possible if the control coefficient with respect to the oscillation period of at least one reaction in the oscillator network is positive. However, for global temperature compensation, the whole physiological temperature range is relevant. Here, we use an approach which leads to an optimization problem subject to the local balancing principle. We use this approach to analyse different circadian clock models proposed in the literature and calculate activation energies that lead to temperature compensation

  4. The Total Energy Efficiency Index for machine tools

    International Nuclear Information System (INIS)

    Schudeleit, Timo; Züst, Simon; Weiss, Lukas; Wegener, Konrad

    2016-01-01

    Energy efficiency in industries is one of the dominating challenges of the 21st century. Since the release of the eco-design directive 2005/32/EC in 2005, great research effort has been spent on the energy efficiency assessment for energy using products. The ISO (International Organization for Standardization) standardization body (ISO/TC 39 WG 12) currently works on the ISO 14955 series in order to enable the assessment of energy efficient design of machine tools. A missing piece for completion of the ISO 14955 series is a metric to quantify the design of machine tools regarding energy efficiency based on the respective assembly of components. The metric needs to take into account each machine tool components' efficiency and the need-oriented utilization in combination with the other components while referring to efficiency limits. However, a state of the art review reveals that none of the existing metrics is feasible to adequately match this goal. This paper presents a metric that matches all these criteria to promote the development of the ISO 14955 series. The applicability of the metric is proven in a practical case study on a turning machine. - Highlights: • Study for pushing forward the standardization work on the ISO 14955 series. • Review of existing energy efficiency indicators regarding three basic strategies to foster sustainability. • Development of a metric comprising the three basic strategies to foster sustainability. • Metric application for quantifying the energy efficiency of a turning machine.

  5. Ab initio calculation of molecular energies including parity violating interactions

    International Nuclear Information System (INIS)

    Bakasov, A.; Ha Taekyu; Quack, M.

    1995-01-01

    A new approach, RHF-CIS, based on the perturbation of the ground state RHF wave function by the CIS excitations, has been implemented for evaluation of energy of parity violating interaction in molecules, E pv . The earlier approach, RHF-SDE, was based on the perturbation of the RHF ground states by the single-determinant ''excitations'' (SDE). The results obtained show the dramatic difference between E pv values in the RHF-CIS framework and those in the RHF-SDE framework: the E pv values of the RHF-CIS formalism are more than one order of magnitude greater compared to the RHF-SDE formalism as well as the corresponding tensor components. The maximal total value obtained for hydrogen peroxide in the RHF-CIS framework is 3.661 X 10 -19 E H (DZ ** basis set) while the maximal E pv value for the RHF-SDE formalism is just 3.635 X 10 -20 E H (TZ basis set). It is remarkable that both in the RFH-CIS and in the RHF-SDE approaches the diagonal tensor components of E pv strictly follow the geometry of a molecule and are always different from zero at chiral conformations. The zeros of the total E pv at chiral geometries are now found to be the results of the interplay between the diagonal tensor components values. We have carried out exhaustive analysis of the RHF-SDE formalism and found that it is not sufficiently accurate for studies of E pv . To this end, we have completely reproduced the previous work, which has been done in the RHF-SDE frame-work, and developed it further, studying how the RHF-SDE results vary when changing size and quality of basis sets. This last resource does not save the RHF-SDE formalism for evaluations of E pv from the general failure. Packages of FORTRAN routines called ENWEAK/RHFSDE-93 and ENWEAK/RHFCIS-94 have been developed which run on top of an ab initio MO package. We used 6-31G and 6-31G**, DZ and DZ**, TZ and TZ**, and (10s, 6p,**) basis sets. We will discuss the importance of the present results for possible measurement of the parity

  6. Secondary radiation dose during high-energy total body irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Janiszewska, M.; Raczkowski, M. [Lower Silesian Oncology Center, Medical Physics Department, Wroclaw (Poland); Polaczek-Grelik, K. [University of Silesia, Medical Physics Department, Katowice (Poland); Szafron, B.; Konefal, A.; Zipper, W. [University of Silesia, Department of Nuclear Physics and Its Applications, Katowice (Poland)

    2014-05-15

    The goal of this work was to assess the additional dose from secondary neutrons and γ-rays generated during total body irradiation (TBI) using a medical linac X-ray beam. Nuclear reactions that occur in the accelerator construction during emission of high-energy beams in teleradiotherapy are the source of secondary radiation. Induced activity is dependent on the half-lives of the generated radionuclides, whereas neutron flux accompanies the treatment process only. The TBI procedure using a 18 MV beam (Clinac 2100) was considered. Lateral and anterior-posterior/posterior-anterior fractions were investigated during delivery of 2 Gy of therapeutic dose. Neutron and photon flux densities were measured using neutron activation analysis (NAA) and semiconductor spectrometry. The secondary dose was estimated applying the fluence-to-dose conversion coefficients. The main contribution to the secondary dose is associated with fast neutrons. The main sources of γ-radiation are the following: {sup 56}Mn in the stainless steel and {sup 187}W of the collimation system as well as positron emitters, activated via (n,γ) and (γ,n) processes, respectively. In addition to 12 Gy of therapeutic dose, the patient could receive 57.43 mSv in the studied conditions, including 4.63 μSv from activated radionuclides. Neutron dose is mainly influenced by the time of beam emission. However, it is moderated by long source-surface distances (SSD) and application of plexiglass plates covering the patient body during treatment. Secondary radiation gives the whole body a dose, which should be taken into consideration especially when one fraction of irradiation does not cover the whole body at once. (orig.) [German] Die zusaetzliche Dosis durch sekundaere Neutronen- und γ-Strahlung waehrend der Ganzkoerperbestrahlung mit Roentgenstrahlung aus medizinischen Linearbeschleunigern wurde abgeschaetzt. Bei der Emission hochenergetischer Strahlen zur Teletherapie finden hauptsaechlich im Beschleuniger

  7. Monte carlo calculation of energy deposition and ionization yield for high energy protons

    International Nuclear Information System (INIS)

    Wilson, W.E.; McDonald, J.C.; Coyne, J.J.; Paretzke, H.G.

    1985-01-01

    Recent calculations of event size spectra for neutrons use a continuous slowing down approximation model for the energy losses experienced by secondary charged particles (protons and alphas) and thus do not allow for straggling effects. Discrepancies between the calculations and experimental measurements are thought to be, in part, due to the neglect of straggling. A tractable way of including stochastics in radiation transport calculations is via the Monte Carlo method and a number of efforts directed toward simulating positive ion track structure have been initiated employing this technique. Recent results obtained with our updated and extended MOCA code for charged particle track structure are presented here. Major emphasis has been on calculating energy deposition and ionization yield spectra for recoil proton crossers since they are the most prevalent event type at high energies (>99% at 14 MeV) for small volumes. Neutron event-size spectra can be obtained from them by numerical summing and folding techniques. Data for ionization yield spectra are presented for simulated recoil protons up to 20 MeV in sites of diameters 2-1000 nm

  8. Targeting for energy efficiency and improved energy collaboration between different companies using total site analysis (TSA)

    International Nuclear Information System (INIS)

    Hackl, Roman; Andersson, Eva; Harvey, Simon

    2011-01-01

    Rising fuel prices, increasing costs associated with emissions of green house gases and the threat of global warming make efficient use of energy more and more important. Industrial clusters have the potential to significantly increase energy efficiency by energy collaboration. In this paper Sweden's largest chemical cluster is analysed using the total site analysis (TSA) method. TSA delivers targets for the amount of utility consumed and generated through excess energy recovery by the different processes. The method enables investigation of opportunities to deliver waste heat from one process to another using a common utility system. The cluster consists of 5 chemical companies producing a variety of products, including polyethylene (PE), polyvinyl chloride (PVC), amines, ethylene, oxygen/nitrogen and plasticisers. The companies already work together by exchanging material streams. In this study the potential for energy collaboration is analysed in order to reach an industrial symbiosis. The overall heating and cooling demands of the site are around 442 MW and 953 MW, respectively. 122 MW of heat is produced in boilers and delivered to the processes. TSA is used to stepwise design a site-wide utility system which improves energy efficiency. It is shown that heat recovery in the cluster can be increased by 129 MW, i.e. the current utility demand could be completely eliminated and further 7 MW excess steam can be made available. The proposed retrofitted utility system involves the introduction of a site-wide hot water circuit, increased recovery of low pressure steam and shifting of heating steam pressure to lower levels in a number heat exchangers when possible. Qualitative evaluation of the suggested measures shows that 60 MW of the savings potential could to be achieved with moderate changes to the process utility system corresponding to 50% of the heat produced from purchased fuel in the boilers of the cluster. Further analysis showed that after implementation

  9. Total energy analysis of nuclear and fossil fueled power plants

    International Nuclear Information System (INIS)

    Franklin, W.D.; Mutsakis, M.; Ort, R.G.

    1971-01-01

    The overall thermal efficiencies of electrical power generation were determined for Liquid Metal Fast Breeder, High Temperature Gas Cooled, Boiling Water, and Pressurized Water Reactors and for coal-, oil-, and gas-fired systems. All important energy consuming steps from mining through processing, transporting, and reprocessing the fuels were included in the energy balance along with electrical transmission and thermal losses and energy expenditures for pollution abatement. The results of these studies show that the overall fuel cycle efficiency of the light water nuclear fueled reactors is less than the efficiency of modern fossil fuel cycles. However, the nuclear fuel cycle based on the fast breeder reactors should produce power more efficiently than the most modern supercritical fossil fuel cycles. The high temperature gas cooled reactor has a cycle efficiency comparable to the supercritical coal fuel cycle

  10. Poynting Theorem, Relativistic Transformation of Total Energy-Momentum and Electromagnetic Energy-Momentum Tensor

    Science.gov (United States)

    Kholmetskii, Alexander; Missevitch, Oleg; Yarman, Tolga

    2016-02-01

    We address to the Poynting theorem for the bound (velocity-dependent) electromagnetic field, and demonstrate that the standard expressions for the electromagnetic energy flux and related field momentum, in general, come into the contradiction with the relativistic transformation of four-vector of total energy-momentum. We show that this inconsistency stems from the incorrect application of Poynting theorem to a system of discrete point-like charges, when the terms of self-interaction in the product {\\varvec{j}} \\cdot {\\varvec{E}} (where the current density {\\varvec{j}} and bound electric field {\\varvec{E}} are generated by the same source charge) are exogenously omitted. Implementing a transformation of the Poynting theorem to the form, where the terms of self-interaction are eliminated via Maxwell equations and vector calculus in a mathematically rigorous way (Kholmetskii et al., Phys Scr 83:055406, 2011), we obtained a novel expression for field momentum, which is fully compatible with the Lorentz transformation for total energy-momentum. The results obtained are discussed along with the novel expression for the electromagnetic energy-momentum tensor.

  11. On total cross sections and slopes at superhigh energies

    International Nuclear Information System (INIS)

    Eremyan, Sh.S.; Zhamkochyan, V.M.

    1985-01-01

    A comparative analysis of hadron-hadron interactions in theories with critical and supercritical pomerons is carried out. The main characteristics of binary interactions in both theories are shown practically to coincide to each other in the whole range of accessible energies. Also an analysis of characteristics of hadron-nuclei interactions is given in the framework of Reggeon field theory with critical and supercritical pomerons and multiple scattering theory. The results obtained agree with available experimental data on proton-nuclei interactions at superhigh energies

  12. Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

    Science.gov (United States)

    Merker, L.; Costi, T. A.

    2012-08-01

    We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

  13. Total, partial and differential ionization cross sections in proton-hydrogen collisions at low energy

    Energy Technology Data Exchange (ETDEWEB)

    Zou, Shiyang [Graduate University for Advanced Studies, School of Mathematical and Physical Science, Toki, Gifu (Japan); Pichl, Lukas [University of Aizu, Foundation of Computer Science Laboratory, Aizuwakamatsu, Fukushima (Japan); Kimura, Mineo [Yamaguchi Univ., Graduate School of Science and Engineering, Ube, Yamaguchi (Japan); Kato, Takako [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2003-01-01

    Single-differential, partial and total ionization cross sections for the proton-hydrogen collision system at low energy range (0.1-10 keV/amu) are determined by using the electron translation factor corrected molecular-orbital close-coupling method. Full convergence of ionization cross sections as a function of H{sub 2}{sup +} molecular basis size is achieved by including up to 10 bound states, and 11 continuum partial waves. The present cross sections are in an excellent agreement with the recent experiments of Shah et al., but decrease more rapidly than the cross sections measured by Pieksma et al. with decreasing energy. The calculated cross section data are included in this report. (author)

  14. Misreporting of energy intake in the elderly using doubly labeled water to measure total energy expenditure and weight change.

    Science.gov (United States)

    Shahar, Danit R; Yu, Binbing; Houston, Denise K; Kritchevsky, Stephen B; Newman, Anne B; Sellmeyer, Deborah E; Tylavsky, Frances A; Lee, Jung Sun; Harris, Tamara B

    2010-02-01

    One of the major problems in dietary assessment is inaccuracy in reporting diet. To examine the association between self-reported energy intake (EI) by food frequency questionnaire (FFQ) and energy expenditure (EE), measured by doubly labeled water (DLW), among older persons. EE was assessed in 298 high-functioning, community-dwelling older adults (70-79 years of age) over a 2-week period using DLW. Dietary intake was assessed using a Block FFQ. The ratio between reported EI and total energy expenditure (TEE) was calculated. Misreporting was defined as follows: participants with an EI/TEE ratio of reporters, while participants with an EI/TEE ratio >1.28 were categorized as high energy reporters. Participants with an EI/TEE ratio of 0.77-1.28 were categorized as "true" energy reporters. One-year percent weight change prior to EE visit was used as another validation indicator. Participants who were low energy reporters but lost >2% of their body weight were categorized as undereaters. Two hundred ninety-six participants provided both FFQ and DLW measurements. Forty-three percent of participants were low energy reporters; among them, almost 30% lost weight and, therefore, were categorized as undereaters. The undereaters consumed significantly fewer calories. No difference in the frequency of low energy reporting was detected between genders or racial groups. Underreporters had significantly higher body weight than "true" or high reporters. Undereaters tended to have higher body mass index than the underreporters. Undereating is prevalent in the elderly and may be falsely perceived as underreporting. It should be further addressed and characterized in future studies.

  15. Calculation of the yearly energy performance of heating systems based on the European Building Energy Directive and related CEN Standards

    DEFF Research Database (Denmark)

    Olesen, Bjarne W.; de Carli, Michele

    2011-01-01

    According to the Energy Performance of Buildings Directive (EPBD) all new European buildings (residential, commercial, industrial, etc.) must since 2006 have an energy declaration based on the calculated energy performance of the building, including heating, ventilating, cooling and lighting syst......–20% of the building energy demand. The additional loss depends on the type of heat emitter, type of control, pump and boiler. Keywords: Heating systems; CEN standards; Energy performance; Calculation methods......According to the Energy Performance of Buildings Directive (EPBD) all new European buildings (residential, commercial, industrial, etc.) must since 2006 have an energy declaration based on the calculated energy performance of the building, including heating, ventilating, cooling and lighting...... systems. This energy declaration must refer to the primary energy or CO2 emissions. The European Organization for Standardization (CEN) has prepared a series of standards for energy performance calculations for buildings and systems. This paper presents related standards for heating systems. The relevant...

  16. Classification of methods for annual energy harvesting calculations of photovoltaic generators

    International Nuclear Information System (INIS)

    Rus-Casas, C.; Aguilar, J.D.; Rodrigo, P.; Almonacid, F.; Pérez-Higueras, P.J.

    2014-01-01

    Highlights: • The paper presents a novel classification of methods for annual energy harvesting calculation of grid-connected PV systems. • The methods are classified in direct and indirect methods. • Direct methods directly calculate the energy. Indirect methods calculate the energy from the power. • The classification can help the PV professionals in order to choose the most suitable method for each application. - Abstract: Estimating the energy provided by the generators of grid-connected photovoltaic systems is important in order to analyze their economic viability and supervise their operation. The energy harvesting calculation of a photovoltaic generator is not trivial; there are a lot of methods for this calculation. The aim of this paper is to develop a novel classification of methods for annual energy harvesting calculation of a generator of a grid-connected photovoltaic system. The methods are classified in two groups: (1) those that indirectly calculate the energy, i.e. they first calculate the power and from this, they calculate the energy, and (2) those that directly calculate the energy. Furthermore, the indirect methods are grouped in two categories: those that first calculate the I–V curve of the generator and from this, they calculate the power, and those that directly calculate the power. The study has shown that the existing methods differ in simplicity and accuracy, so that the proposed classification is useful in order to choose the most suitable method for each specific application

  17. Low energy total cross section of 36Ar

    International Nuclear Information System (INIS)

    Mughabghab, S.F.; Magurno, B.A.

    1975-01-01

    To compare the predictions of the valence model with measured partial radiative widths of 36 Ar an accurate knowledge of the bound-level parameters is required. This is achieved by carrying out a Breit-Wigner parameter fit to the total cross section of 36 Ar measured by Chrien et al and renormalized to the recommended values of the thermal capture and scattering cross sections. (1 figure, 1 table) (U.S.)

  18. Monte Carlo calculation of the total probability for gamma-Ray interaction in toluene

    International Nuclear Information System (INIS)

    Grau Malonda, A.; Garcia-Torano, E.

    1983-01-01

    Interaction and absorption probabilities for gamma-rays with energies between 1 and 1000 KeV have been computed and tabulated. Toluene based scintillator solution has been assumed in the computation. Both, point sources and homogeneously dispersed radioactive material have been assumed. These tables may be applied to cylinders with radii between 1.25 cm and 0.25 cm and heights between 4.07 cm and 0.20 cm. (Author) 26 refs

  19. Weather data for simplified energy calculation methods. Volume IV. United States: WYEC data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities using Weather Year for Energy Calculations (WYEC) source weather data. Considerable overlap is present in cities (21) covered by both the TRY and WYEC data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  20. Effect of selected calculation routines and dissociation constants on the determination of total carbon dioxide in seawater

    NARCIS (Netherlands)

    Stoll, M.H.C.; Rommets, J.W.; Baar, H.J.W. de

    1993-01-01

    During the 1989 and 1990 JGOFS North Atlantic Pilot Study a comparison was made between the Coulometric and the acid titration method for determination of total carbon dioxide (TCO2) in seawater. TCO2 and alkalinity have been calculated from acid titration using either the modified Gran plot or the

  1. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

    Science.gov (United States)

    Horn, Paul R; Head-Gordon, Martin

    2016-02-28

    In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

  2. Calculation of total cross sections and effective emission coefficients for B5+ collisions with ground-state and excited hydrogen

    International Nuclear Information System (INIS)

    Guzman, F; Errea, L F; Illescas, Clara; Mendez, L; Pons, B

    2010-01-01

    Classical and semiclassical calculations of nl-resolved charge exchange cross sections in B 5 + collisions with H(n i ) are performed to compute effective emission coefficients for the n = 7 → n = 6 transition in B 4 + for plasma conditions typical of the ASDEX-U tokamak. For n i = 1, the value of the emission coefficient is larger than that obtained from ADAS database by a factor of 2 at energies of 10 keV amu -1 , but no differences are found at energies above 50 keV amu -1 . For n i = 2, our calculation yields emission coefficients close to those derived from ADAS data from low to high impact energies. The emission coefficients corresponding to B 5 + + H(n i = 3) collisions are of the same order of magnitude as those for n i = 2.

  3. Solar total energy-large scale experiment, Shenandoah, Georgia

    Science.gov (United States)

    Hensley, W. R.

    1980-01-01

    The design and development of a 7 meter diameter parabolic dish solar collector are discussed. Each of the four main subsystems of the collector: (1) reflector, (2) mount and drives, (3) receiver and (4) the controls, is discussed briefly with the major emphasis on the receiver design. To minimize development risks and production costs, a dish design based on use of stamped aluminum petals (sectors) was chosen. This design is similar to the design of a communication antenna already commercially produced. The reflective surface of the petals has a total reflectance of .86 and a specularity (dispersion) of 8 mrd. This performance is obtained by mechanical polishing and chemical brightening of the petal surface, followed by application of a clear RTV silicone protective coating. Selection of the material and weather proofing coated are discussed. Results from performance tests on an engineering development dish collector are presented and compared with pretest predictions.

  4. Evaluated Nuclear Data Library for Transport Calculations at Energies up to 150 MeV

    International Nuclear Information System (INIS)

    Korovin, Yu.A.; Konobeyev, A.Yu.; Pilnov, G.B.; Stankovskiy, A.Yu.

    2005-01-01

    A new evaluated nuclear data library has been created. The library consists of two sub-libraries for neutron and proton incident particles. The first version of neutron sub-library has been completed and described in the present paper. The library contains nuclear data for transport, heating, and shielding applications for 242 nuclides ranging in atomic number from 8 to 82 in the energy region of primary neutrons from 10-5 eV to 150 MeV. Data below 20 MeV are taken mainly from ENDF/B-VI (Revision 8) and for some nuclides, from the JENDL-3.3 and JEFF-3.0 libraries. The evaluation of emitted particle energy and angular distributions at the energies above 20 MeV was performed with the help of the ALICE/ASH code and the analysis of available experimental data. The total cross sections, elastic cross sections, and elastic scattering angular distributions were calculated with the help of the coupled channel model. The results of the calculation were adjusted to the data from ENDF/B-VI, JENDL-3.3m or JEFF-3.0 at the neutron energy equal to 20 MeV. The library is written in ENDF/B-VI format using the MF=3/MT=5 and MF=6/MT=5 representations

  5. Practical ambiguities during calculation of energy ratios and their impacts on life cycle assessment calculations

    International Nuclear Information System (INIS)

    Zhang, Yongli; Colosi, Lisa M.

    2013-01-01

    The energy ratio metrics are increasingly important means of assessing the efficiency of energy production for emerging biofuels platforms, making comparisons among multiple alternatives, and formulating policies to foster commercialization of sustainable energy systems. However, these metrics are susceptible to inadvertent or meaningful mathematical manipulation, whereby the same dataset can be used to compute dramatically different values of energy return on investment (EROI). In this study, previously published life cycle assessment (LCA) data for algal biofuels, corn ethanol, and switchgrass ethanol are used to demonstrate how seven seemingly reasonable EROI formulations give rise to a wide range of output values. It is then demonstrated that production of bioelectricity, and to a lesser extent, other co-products, significantly increases EROI ambiguity. Overall, the EROI results are used to illustrate how EROI ambiguity makes it difficult to properly assess the energetic favorability of a particular energy system or to make accurate comparisons among multiple systems. It is then recommended that all future biofuels studies restrict themselves to usage of “EROI 1 ”, which documents all input and outputs as explicit terms, to mitigate EROI ambiguity and improve policy decision-making. - Highlights: ► Energy ratios are appealing but potentially ambiguous sustainability metrics. ► Various ratio formulations can give different metrics for the same dataset. ► Production of electricity or other co-products exacerbates ratio ambiguity

  6. Gamma-ray energy buildup factor calculations and shielding effects of some Jordanian building structures

    Science.gov (United States)

    Sharaf, J. M.; Saleh, H.

    2015-05-01

    The shielding properties of three different construction styles, and building materials, commonly used in Jordan, were evaluated using parameters such as attenuation coefficients, equivalent atomic number, penetration depth and energy buildup factor. Geometric progression (GP) method was used to calculate gamma-ray energy buildup factors of limestone, concrete, bricks, cement plaster and air for the energy range 0.05-3 MeV, and penetration depths up to 40 mfp. It has been observed that among the examined building materials, limestone offers highest value for equivalent atomic number and linear attenuation coefficient and the lowest values for penetration depth and energy buildup factor. The obtained buildup factors were used as basic data to establish the total equivalent energy buildup factors for three different multilayer construction styles using an iterative method. The three styles were then compared in terms of fractional transmission of photons at different incident photon energies. It is concluded that, in case of any nuclear accident, large multistory buildings with five layers exterior walls, style A, could effectively attenuate radiation more than small dwellings of any construction style.

  7. Influence of calculation error of total field anomaly in strongly magnetic environments

    Science.gov (United States)

    Yuan, Xiaoyu; Yao, Changli; Zheng, Yuanman; Li, Zelin

    2016-04-01

    An assumption made in many magnetic interpretation techniques is that ΔTact (total field anomaly - the measurement given by total field magnetometers, after we remove the main geomagnetic field, T0) can be approximated mathematically by ΔTpro (the projection of anomalous field vector in the direction of the earth's normal field). In order to meet the demand for high-precision processing of magnetic prospecting, the approximate error E between ΔTact and ΔTpro is studied in this research. Generally speaking, the error E is extremely small when anomalies not greater than about 0.2T0. However, the errorE may be large in highly magnetic environments. This leads to significant effects on subsequent quantitative inference. Therefore, we investigate the error E through numerical experiments of high-susceptibility bodies. A systematic error analysis was made by using a 2-D elliptic cylinder model. Error analysis show that the magnitude of ΔTact is usually larger than that of ΔTpro. This imply that a theoretical anomaly computed without accounting for the error E overestimate the anomaly associated with the body. It is demonstrated through numerical experiments that the error E is obvious and should not be ignored. It is also shown that the curves of ΔTpro and the error E had a certain symmetry when the directions of magnetization and geomagnetic field changed. To be more specific, the Emax (the maximum of the error E) appeared above the center of the magnetic body when the magnetic parameters are determined. Some other characteristics about the error Eare discovered. For instance, the curve of Emax with respect to the latitude was symmetrical on both sides of magnetic equator, and the extremum of the Emax can always be found in the mid-latitudes, and so on. It is also demonstrated that the error Ehas great influence on magnetic processing transformation and inversion results. It is conclude that when the bodies have highly magnetic susceptibilities, the error E can

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

    Science.gov (United States)

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

    2018-01-01

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

  9. Improvements to the nuclear model code GNASH for cross section calculations at higher energies

    International Nuclear Information System (INIS)

    Young, P.G.; Chadwick, M.B.

    1994-01-01

    The nuclear model code GNASH, which in the past has been used predominantly for incident particle energies below 20 MeV, has been modified extensively for calculations at higher energies. The model extensions and improvements are described in this paper, and their significance is illustrated by comparing calculations with experimental data for incident energies up to 160 MeV

  10. Reviews and syntheses: Calculating the global contribution of coralline algae to total carbon burial

    Science.gov (United States)

    van der Heijden, L. H.; Kamenos, N. A.

    2015-11-01

    The ongoing increase in anthropogenic carbon dioxide (CO2) emissions is changing the global marine environment and is causing warming and acidification of the oceans. Reduction of CO2 to a sustainable level is required to avoid further marine change. Many studies investigate the potential of marine carbon sinks (e.g. seagrass) to mitigate anthropogenic emissions, however, information on storage by coralline algae and the beds they create is scant. Calcifying photosynthetic organisms, including coralline algae, can act as a CO2 sink via photosynthesis and CaCO3 dissolution and act as a CO2 source during respiration and CaCO3 production on short-term timescales. Long-term carbon storage potential might come from the accumulation of coralline algae deposits over geological timescales. Here, the carbon storage potential of coralline algae is assessed using meta-analysis of their global organic and inorganic carbon production and the processes involved in this metabolism. Net organic and inorganic production were estimated at 330 g C m-2 yr-1 and 900 g CaCO3 m-2 yr-1 respectively giving global organic/inorganic C production of 0.7/1.8 × 109 t C yr-1. Calcium carbonate production by free-living/crustose coralline algae (CCA) corresponded to a sediment accretion of 70/450 mm kyr-1. Using this potential carbon storage for coralline algae, the global production of free-living algae/CCA was 0.4/1.2 × 109 t C yr-1 suggesting a total potential carbon sink of 1.6 × 109 tonnes per year. Coralline algae therefore have production rates similar to mangroves, salt marshes and seagrasses representing an as yet unquantified but significant carbon store, however, further empirical investigations are needed to determine the dynamics and stability of that store.

  11. Development and validation of continuous energy adjoint-weighted calculations

    International Nuclear Information System (INIS)

    Truchet, Guillaume

    2015-01-01

    A key issue in nowadays Reactor Physics is to propagate input data uncertainties (e.g. nuclear data, manufacturing tolerances, etc.) to nuclear codes final results (e.g. k(eff), reaction rate, etc.). In order to propagate uncertainties, one typically assumes small variations around a reference and evaluates at first sensitivity profiles. Problem is that nuclear Monte Carlo codes are not - or were not until very recently - able to straightforwardly process such sensitivity profiles, even thought they are considered as reference codes. First goal of this PhD thesis is to implement a method to calculate k(eff)-sensitivity profiles to nuclear data or any perturbations in TRIPOLI-4, the CEA Monte Carlo neutrons transport code. To achieve such a goal, a method has first been developed to calculate the adjoint flux using the Iterated Fission Probability (IFP) principle that states that the adjoint flux at a given phase space point is proportional to the neutron importance in a just critical core after several power iterations. Thanks to our developments, it has been made possible, for the fist time, to calculate the continuous adjoint flux for an actual and complete reactor core configuration. From that new feature, we have elaborated a new method able to forwardly apply the exact perturbation theory in Monte Carlo codes. Exact perturbation theory does not rely on small variations which makes possible to calculate very complex experiments. Finally and after a deep analysis of the IFP method, this PhD thesis also reproduces and improves an already used method to calculate adjoint weighted kinetic parameters as well as reference migrations areas. (author) [fr

  12. Improvement of one-nucleon removal and total reaction cross sections in the Liège intranuclear-cascade model using Hartree-Fock-Bogoliubov calculations

    Science.gov (United States)

    Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie

    2017-11-01

    The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.

  13. Statistical properties of kinetic and total energy densities in reverberant spaces

    DEFF Research Database (Denmark)

    Jacobsen, Finn; Molares, Alfonso Rodriguez

    2010-01-01

    Many acoustical measurements, e.g., measurement of sound power and transmission loss, rely on determining the total sound energy in a reverberation room. The total energy is usually approximated by measuring the mean-square pressure (i.e., the potential energy density) at a number of discrete....... With the advent of a three-dimensional particle velocity transducer, it has become somewhat easier to measure total rather than only potential energy density in a sound field. This paper examines the ensemble statistics of kinetic and total sound energy densities in reverberant enclosures theoretically...... positions. The idea of measuring the total energy density instead of the potential energy density on the assumption that the former quantity varies less with position than the latter goes back to the 1930s. However, the phenomenon was not analyzed until the late 1970s and then only for the region of high...

  14. The fifth Atomic Energy Research dynamic benchmark calculation with HEXTRAN-SMABRE

    International Nuclear Information System (INIS)

    Haenaelaeinen, Anitta

    1998-01-01

    The fifth Atomic Energy Research dynamic benchmark is the first Atomic Energy Research benchmark for coupling of the thermohydraulic codes and three-dimensional reactor dynamic core models. In VTT HEXTRAN 2.7 is used for the core dynamics and SMABRE 4.6 as a thermohydraulic model for the primary and secondary loops. The plant model for SMABRE is based mainly on two input models. the Loviisa model and standard WWER-440/213 plant model. The primary circuit includes six separate loops, totally 505 nodes and 652 junctions. The reactor pressure vessel is divided into six parallel channels. In HEXTRAN calculation 176 symmetry is used in the core. In the sequence of main steam header break at the hot standby state, the liquid temperature is decreased symmetrically in the core inlet which leads to return to power. In the benchmark, no isolations of the steam generators are assumed and the maximum core power is about 38 % of the nominal power at four minutes after the break opening in the HEXTRAN-SMABRE calculation. Due to boric acid in the high pressure safety injection water, the power finally starts to decrease. The break flow is pure steam in the HEXTRAN-SMABRE calculation during the whole transient even in the swell levels in the steam generators are very high due to flashing. Because of sudden peaks in the preliminary results of the steam generator heat transfer, the SMABRE drift-flux model was modified. The new model is a simplified version of the EPRI correlation based on test data. The modified correlation behaves smoothly. In the calculations nuclear data is based on the ENDF/B-IV library and it has been evaluated with the CASMO-HEX code. The importance of the nuclear data was illustrated by repeating the benchmark calculation with using three different data sets. Optimal extensive data valid from hot to cold conditions were not available for all types of fuel enrichments needed in this benchmark.(Author)

  15. Real-space formulation of the electrostatic potential and total energy of solids

    International Nuclear Information System (INIS)

    Pask, J E; Sterne, P A

    2004-01-01

    We develop expressions for the electrostatic potential and total energy of crystalline solids which are amenable to direct evaluation in real space. Unlike conventional reciprocal space formulations, no Fourier transforms or reciprocal lattice summations are required, and the formulation is well suited for large-scale, parallel computations. The need for reciprocal space expressions is eliminated by replacing long-range potentials by equivalent localized charge distributions and incorporating long-range interactions into boundary conditions on the unit cell. In so doing, a simplification of the conventional reciprocal space formalism is obtained. The equivalence of the real- and reciprocal space formalisms is demonstrated by direct comparison in self-consistent density-functional calculations

  16. A Variational Approach to Enhanced Sampling and Free Energy Calculations

    Science.gov (United States)

    Parrinello, Michele

    2015-03-01

    The presence of kinetic bottlenecks severely hampers the ability of widely used sampling methods like molecular dynamics or Monte Carlo to explore complex free energy landscapes. One of the most popular methods for addressing this problem is umbrella sampling which is based on the addition of an external bias which helps overcoming the kinetic barriers. The bias potential is usually taken to be a function of a restricted number of collective variables. However constructing the bias is not simple, especially when the number of collective variables increases. Here we introduce a functional of the bias which, when minimized, allows us to recover the free energy. We demonstrate the usefulness and the flexibility of this approach on a number of examples which include the determination of a six dimensional free energy surface. Besides the practical advantages, the existence of such a variational principle allows us to look at the enhanced sampling problem from a rather convenient vantage point.

  17. Variational Approach to Enhanced Sampling and Free Energy Calculations

    Science.gov (United States)

    Valsson, Omar; Parrinello, Michele

    2014-08-01

    The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

  18. Accelerating atomistic calculations of quantum energy eigenstates on graphic cards

    Science.gov (United States)

    Rodrigues, Walter; Pecchia, A.; Lopez, M.; Auf der Maur, M.; Di Carlo, A.

    2014-10-01

    Electronic properties of nanoscale materials require the calculation of eigenvalues and eigenvectors of large matrices. This bottleneck can be overcome by parallel computing techniques or the introduction of faster algorithms. In this paper we report a custom implementation of the Lanczos algorithm with simple restart, optimized for graphical processing units (GPUs). The whole algorithm has been developed using CUDA and runs entirely on the GPU, with a specialized implementation that spares memory and reduces at most machine-to-device data transfers. Furthermore parallel distribution over several GPUs has been attained using the standard message passing interface (MPI). Benchmark calculations performed on a GaN/AlGaN wurtzite quantum dot with up to 600,000 atoms are presented. The empirical tight-binding (ETB) model with an sp3d5s∗+spin-orbit parametrization has been used to build the system Hamiltonian (H).

  19. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

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

    1998-01-01

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

  20. Quantum computing applied to calculations of molecular energies

    Czech Academy of Sciences Publication Activity Database

    Pittner, Jiří; Veis, L.

    2011-01-01

    Roč. 241, - (2011), 151-phys ISSN 0065-7727. [National Meeting and Exposition of the American-Chemical-Society (ACS) /241./. 27.03.2011-31.03.2011, Anaheim] Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular energie * quantum computers Subject RIV: CF - Physical ; Theoretical Chemistry

  1. Accurate magnetic field calculations for contactless energy transfer coils

    NARCIS (Netherlands)

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the

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

    KAUST Repository

    Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

    2012-01-01

    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

  3. Total number albedo and average cosine of the polar angle of low-energy photons reflected from water

    Directory of Open Access Journals (Sweden)

    Marković Srpko

    2007-01-01

    Full Text Available The total number albedo and average cosine of the polar angle for water and initial photon energy range from 20 keV to 100 keV are presented in this pa per. A water shield in the form of a thick, homogenous plate and per pendicular incidence of the monoenergetic photon beam are assumed. The results were obtained through Monte Carlo simulations of photon reflection by means of the MCNP computer code. Calculated values for the total number albedo were compared with data previously published and good agreement was confirmed. The dependence of the average cosine of the polar angle on energy is studied in detail. It has been found that the total average cosine of the polar angle has values in the narrow interval of 0.66-0.67, approximately corresponding to the reflection angle of 48°, and that it does not depend on the initial photon energy.

  4. The Suppression of Energy Discretization Errors in Multigroup Transport Calculations

    International Nuclear Information System (INIS)

    Larsen, Edward

    2013-01-01

    The Objective of this project is to develop, implement, and test new deterministric methods to solve, as efficiently as possible, multigroup neutron transport problems having an extremely large number of groups. Our approach was to (i) use the standard CMFD method to 'coarsen' the space-angle grid, yielding a multigroup diffusion equation, and (ii) use a new multigrid-in-space-and-energy technique to efficiently solve the multigroup diffusion problem. The overall strategy of (i) how to coarsen the spatial an energy grids, and (ii) how to navigate through the various grids, has the goal of minimizing the overall computational effort. This approach yields not only the fine-grid solution, but also coarse-group flux-weighted cross sections that can be used for other related problems.

  5. Accurate magnetic field calculations for contactless energy transfer coils

    OpenAIRE

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the models are evaluated by mapping the current sticks and the hexagon spiral winding tracks to a local twodimensional plane, and comparing their two-dimensional magnetic field intensities. The accurac...

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

    Indian Academy of Sciences (India)

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

  7. Relativistic Calculations and Measurements of Energies, Auger Rates, and Lifetimes.

    Science.gov (United States)

    1982-12-01

    Research and Industry, Denton, Texas, 8-10 November 1982. 7. B. Crasemann: "Efectos Relativ’sticos y de QED Sobre las Transiciones Rayos - X y Auger Entre...INNER-SHELL IONIZATION BY PROTONS X -RAY EMISSION BREIT INTERACTION AUGER TRANSITIONS DIRAC-HARTREE-SLATER COMPUTATIONS SYNCHROTRON RADIATION RESONANT...computations, including relativistic and quantum- electrodynamic effects, of atomic energy levels and of x -ray and Auger transitions in atoms with one or

  8. Total Energy Expenditure, Energy Intake, and Body Composition in Endurance Athletes Across the Training Season: A Systematic Review.

    Science.gov (United States)

    Heydenreich, Juliane; Kayser, Bengt; Schutz, Yves; Melzer, Katarina

    2017-12-01

    Endurance athletes perform periodized training in order to prepare for main competitions and maximize performance. However, the coupling between alterations of total energy expenditure (TEE), energy intake, and body composition during different seasonal training phases is unclear. So far, no systematic review has assessed fluctuations in TEE, energy intake, and/or body composition in endurance athletes across the training season. The purpose of this study was to (1) systematically analyze TEE, energy intake, and body composition in highly trained athletes of various endurance disciplines and of both sexes and (2) analyze fluctuations in these parameters across the training season. An electronic database search was conducted on the SPORTDiscus and MEDLINE (January 1990-31 January 2015) databases using a combination of relevant keywords. Two independent reviewers identified potentially relevant studies. Where a consensus was not reached, a third reviewer was consulted. Original research articles that examined TEE, energy intake, and/or body composition in 18-40-year-old endurance athletes and reported the seasonal training phases of data assessment were included in the review. Articles were excluded if body composition was assessed by skinfold measurements, TEE was assessed by questionnaires, or data could not be split between the sexes. Two reviewers assessed the quality of studies independently. Data on subject characteristics, TEE, energy intake, and/or body composition were extracted from the included studies. Subjects were categorized according to their sex and endurance discipline and each study allocated a weight within categories based on the number of subjects assessed. Extracted data were used to calculate weighted means and standard deviations for parameters of TEE, energy intake, and/or body composition. From 3589 citations, 321 articles were identified as potentially relevant, with 82 meeting all of the inclusion criteria. TEE of endurance athletes was

  9. Transport calculation of medium-energy protons and neutrons by Monte Carlo method

    International Nuclear Information System (INIS)

    Ban, Syuuichi; Hirayama, Hideo; Katoh, Kazuaki.

    1978-09-01

    A Monte Carlo transport code, ARIES, has been developed for protons and neutrons at medium energy (25 -- 500 MeV). Nuclear data provided by R.G. Alsmiller, Jr. were used for the calculation. To simulate the cascade development in the medium, each generation was represented by a single weighted particle and an average number of emitted particles was used as the weight. Neutron fluxes were stored by the collisions density method. The cutoff energy was set to 25 MeV. Neutrons below the cutoff were stored to be used as the source for the low energy neutron transport calculation upon the discrete ordinates method. Then transport calculations were performed for both low energy neutrons (thermal -- 25 MeV) and secondary gamma-rays. Energy spectra of emitted neutrons were calculated and compared with those of published experimental and calculated results. The agreement was good for the incident particles of energy between 100 and 500 MeV. (author)

  10. Analytical total reaction cross-section calculations via Fermi-type functions. I. Fermi-step nuclear densities

    International Nuclear Information System (INIS)

    Abul-Magd, A.Y.; Talib aly al Hinai, M.

    2000-01-01

    In the framework of Glauber's multiple scattering theory we propose a closed form expression for the total nucleus-nucleus reaction cross-section. We adopt the Gaussian and the two-parameter Fermi step radial shapes to describe the nuclear density distributions of the projectile and the target, respectively. The present formula is used to study different systems over a wide energy range including low energy reactions, where the role of the Coulomb repulsion is taken into account. The present predictions reasonably reproduce experiment

  11. Liquid 4He: Modified LOCV ground-state energy calculations

    International Nuclear Information System (INIS)

    Skjetne, B.; Ostgaard, E.

    1996-01-01

    The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

  12. Use of an expert system for energy cost calculations in the pulp and paper industry

    International Nuclear Information System (INIS)

    Viinikainen, S.; Malinen, H.

    1991-12-01

    In this paper, an application for the calculation of energy prices and product energy costs in the pulp and paper industry by using the Xi Plus expert system is presented. The use of expert systems in the energy field and also the Xi Plus expert system and its general features are also discussed. The application has been made after collecting data from several sources. It runs in an IBM AT compatible microcomputer therefore being easily used in mills. The name of the application is PRODUCT ENERGY COST. It has a three level structure: the mill level, the department level and the main equipment level. Currently, the mill level and, in the energy production area, the department level (power plant) and the equipment level (boilers, turbines) are used. The application consists of four knowledge base groups. Altogether there are 52 separate knowledge bases having 534 rules or demons. The knowledge base groups are: BASIC DATA, ENERGY USE, ENERGY PRODUCTION and ENERGY COSTS. The application can be used for various heat and electrical energy price calculations or for energy cost calculations for different pulp and paper products. In this study, the energy prices for kraft pulp, TMP, newsprint and fine paper in different operating conditions and the associated energy costs of the products are calculated. Also, in some cases a sensitivity analysis is done. The expert system is quite suitable for this type of calculation and the method could be further developed for specific industrial needs, e.g. to enhance the energy management systems

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

    Science.gov (United States)

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

    2013-08-15

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

  14. New method of ionization energy calculation for two-electron ions

    International Nuclear Information System (INIS)

    Ershov, D.K.

    1997-01-01

    A new method for calculation of the ionization energy of two-electron ions is proposed. The method is based on the calculation of the energy of second electron interaction with the field of an one-electron ion the potential of which is well known

  15. Calculations for very low energy scattering of positrons by molecular hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, J.N. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)], E-mail: james.cooper@maths.nottingham.ac.uk; Armour, E.A.G. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

    2008-02-15

    We give a progress report on ongoing calculations of phase shifts for very low energy elastic scattering of positrons by molecular hydrogen, using the generalised Kohn variational method. Further, provisional calculations of Z{sub eff} for molecular hydrogen at low energies are presented and discussed. The preliminary nature of the work is emphasised throughout.

  16. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  17. Finite element calculation of the interaction energy of shape memory alloy

    International Nuclear Information System (INIS)

    Yang, Seung Yong

    2004-01-01

    Strain energy due to the mechanical interaction between self-accommodation groups of martensitic phase transformation is called interaction energy. Evaluation of the interaction energy should be accurate since the energy appears in constitutive models for predicting the mechanical behavior of shape memory alloy. In this paper, the interaction energy is evaluated in terms of theoretical formulation and explicit finite element calculation. A simple example with two habit plane variants was considered. It was shown that the theoretical formulation assuming elastic interaction between the self-accommodation group and matrix gives larger interaction energy than explicit finite element calculation in which transformation softening is accounted for

  18. Virial-statistic method for calculation of atom and molecule energies

    International Nuclear Information System (INIS)

    Borisov, Yu.A.

    1977-01-01

    A virial-statistical method has been applied to the calculation of the atomization energies of the following molecules: Mo(CO) 6 , Cr(CO) 6 , Fe(CO) 5 , MnH(CO) 5 , CoH(CO) 4 , Ni(CO) 4 . The principles of this method are briefly presented. Calculation results are given for the individual contributions to the atomization energies together with the calculated and experimental atomization energies (D). For the Mo(CO) 6 complex Dsub(calc) = 1759 and Dsub(exp) = 1763 kcal/mole. Calculated and experimental combination heat values for carbonyl complexes are presented. These values are shown to be adequately consistent [ru

  19. A calculation of Zsub(eff) for low-energy positron-hydrogen-molecule scattering

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Baker, D.J.

    1985-01-01

    The value of Zsub(eff), the effective number of electrons per molecule available to the positron for annihilation, is calculated for low-energy positron-hydrogen-molecule scattering using the scattering wavefunctions obtained in recent detailed ab initio calculations. The results are higher than those obtained in previous calculations but much lower than the experimental value. (author)

  20. Calculation of the Energy Dependence of Dosimeter Response to Ionizing Photons

    DEFF Research Database (Denmark)

    Miller, Arne; McLaughlin, W. L.

    1982-01-01

    Using a program in BASIC applied to a desk-top calculator, simplified calculations provide approximate energy dependence correction factors of dosimeter readings of absorbed dose according to Bragg-Gray cavity theories. Burlin's general cavity theory is applied in the present calculations, and ce...

  1. The Use of Trust Regions in Kohn-Sham Total Energy Minimization

    International Nuclear Information System (INIS)

    Yang, Chao; Meza, Juan C.; Wang, Lin-wang

    2006-01-01

    The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single particle wave functions associated with a many-electron atomistic system, is viewed in this paper as an optimization procedure that minimizes the Kohn-Sham total energy indirectly by minimizing a sequence of quadratic surrogate functions. We point out the similarity and difference between the total energy and the surrogate, and show how the SCF iteration can fail when the minimizer of the surrogate produces an increase in the KS total energy. A trust region technique is introduced as a way to restrict the update of the wave functions within a small neighborhood of an approximate solution at which the gradient of the total energy agrees with that of the surrogate. The use of trust region in SCF is not new. However, it has been observed that directly applying a trust region based SCF(TRSCF) to the Kohn-Sham total energy often leads to slow convergence. We propose to use TRSCF within a direct constrained minimization(DCM) algorithm we developed in dcm. The key ingredients of the DCM algorithm involve projecting the total energy function into a sequence of subspaces of small dimensions and seeking the minimizer of the total energy function within each subspace. The minimizer of a subspace energy function, which is computed by TRSCF, not only provides a search direction along which the KS total energy function decreases but also gives an optimal 'step-length' that yields a sufficient decrease in total energy. A numerical example is provided to demonstrate that the combination of TRSCF and DCM is more efficient than SCF

  2. Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  3. 3D and 1D calculation of hysteresis loops and energy products for anisotropic nanocomposite films with perpendicular anisotropy

    International Nuclear Information System (INIS)

    Yuan, X.H.; Zhao, G.P.; Yue, Ming; Ye, L.N.; Xia, J.; Zhang, X.C.; Chang, J.

    2013-01-01

    In this paper, the magnetic reversal process, hysteresis loops and energy products for exchange-coupled Nd 2 Fe 14 B/α-Fe bilayers are studied systematically by a three-dimensional (3D) model. The 3D calculations are numerically solved using the finite difference method, where the results are carefully compared with those calculated by one-dimensional (1D) model. It is found that the calculated hysteresis loops and energy products based on the two methods are consistent with each other. Both nucleation fields and coercivities decrease monotonically as the soft layer thickness L s increases. In addition, the calculated spatial distributions of magnetization orientations in the thickness direction at various applied fields based on both methods signify a three-step magnetic reversal process, which are nucleation, growth and displacement of the domain wall. The calculated magnetic orientations within the film plane, however, are totally different according to the two methods. The 3D calculation exhibits a process of vortex formation and annihilation. On the other hand, the 1D calculation gives a quasi-coherent one, where magnetization orientation is coherent in the film plane and varies in the thickness direction. This new reversal mechanism displayed in the film plane has a systematic influence on the nucleation fields, coercivity and energy products. - Highlights: • Consistent hysteresis loops and energy products for 3D and 1D calculation. • Domain wall formation, evolution and displacement perpendicular to the film plane. • Vortex formation, annihilation and better loop squareness in 3D calculation. • Larger nucleation fields, remanence and smaller coercivity in 3D calculation

  4. Energy efficiency improvement: A strong driver for Total operations and R and D

    Energy Technology Data Exchange (ETDEWEB)

    Garnaud, Frederic; Rocher, Anne

    2010-09-15

    Total has implemented an energy efficiency action plan for both producing fields and new projects linked to a dedicated R and D program. The Energy efficiency assessment methodology is described, with an example: base line of the current situation, energy efficiency plan, contribution to best practices at corporate level. A methodology to assess the energy efficiency of a new development has been defined and implemented within Total. This methodology as well as related indicators is presented. Examples of R and D results dedicated to improve energy efficiency in two major areas of future developments are given: sour gas production and deep offshore field architecture.

  5. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    International Nuclear Information System (INIS)

    Dzuba, V. A.; Ginges, J. S. M.

    2006-01-01

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations

  6. Measurements of effective total macroscopic cross sections and effective energy of continuum beam

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Hisao [Rikkyo Univ., Yokosuka, Kanagawa (Japan). Inst. for Atomic Energy

    1998-03-01

    Two practically useful quantities are introduced in this study to characterize a continuum neutron beam and to describe transmission phenomena of the beam in field of quantitative neutron radiography: an effective energy instead of a peak energy or a mean energy of the spectrum and an effective total macroscopic (ETM) cross section instead of a total macroscopic (TM) cross section defined at the monochromatic energy. The effective energy was evaluated by means of energy dependence of ETM cross section. To realize the method a beam quality indicator (BQI) has been proposed recently. Several effective energies were measured for non-filtered, filtered neutron beams, and outputs of neutron guide tubes in world by the BQI. A thermal neutron beam and three beams modulated by Pb filters with different thicknesses are studied to measure ETM cross sections for various materials and summarized in a table. Validity of the effective energy determined by the BQI is discussed relating with ETM cross sections of materials. (author)

  7. Specific Effects of Ionizing Energy on the Displacement Damage Calculation in Insulators

    International Nuclear Information System (INIS)

    Vila, R.; Mota, F.; Ortiz, C. J.

    2012-01-01

    The level of damage expected in functional materials for future fusion reactors is generally much lower than structural materials, but the degradation of their physical properties is also generally observed at very low dose levels compared to the latter. Normally the properties of interest (DC Electrical resistivity, HF dielectric absorption, optical transmission etc.) degrade long before mechanical integrity is an issue. This weakness is in part related to the more important effects of ionizing energy on both, covalent and ionic, insulators or semiconductors. As irradiation in fission and fusion reactors (even spallation sources) also involves the participation of gamma radiation, it has to be taken into account for total damage calculation. In the case of ions, the energy partition provides the amount of electronic (ionizing) energy lost in the material. In general and regarding radiation, insulating materials can be divided in two groups depending on whether they experience radiolysis, (i.e. purely ionizing radiation can produce noticeable amounts of atomic displacements) or not. First group includes for example alkali halides and fluorides. But, although radiolysis is negligible in the second group (radiation-hard materials), collateral effects of ionizing radiation have been observed (when combined with displacement damage). Therefore it is important to make some comments about the concept and use of dpa (displacements per atom) in this large family of materials

  8. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

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

    1994-01-01

    of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

  9. Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

    Directory of Open Access Journals (Sweden)

    Koji Ogata

    2018-02-01

    Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.

  10. Energy Savings Calculations for Heat Island Reduction Strategies in Baton Rouge, Sacramento and Salt Lake City

    Energy Technology Data Exchange (ETDEWEB)

    Konopacki, S.; Akbari, H.

    2000-03-01

    In 1997, the US Environmental Protection Agency (EPA) established the ''Heat Island Reduction Initiative'', to quantify the potential benefits of Heat Island Reduction (HIR) strategies (i.e., shade trees, reflective roofs, reflective pavements and urban vegetation) to reduce cooling energy use in buildings, lower the ambient air temperature and improve urban air quality in cities, and reduce CO2 emissions from power plants. Under this initiative, the Urban Heat Island Pilot Project (UHIPP) was created with the objective to investigate the potential of HIR strategies in residential and commercial buildings in three initial UHIPP cities: Baton Rouge, Sacramento and Salt Lake City. This paper summarizes our efforts to calculate the annual energy savings, peak power avoidance and annual C02 reduction of HIR strategies in the three initial cities. In this analysis, we focused on three building types that offer most savings potential: single-family residence, office and retail store. Each building type was characterized in detail by old or new construction and with a gas furnace or an electric heat pump. We defined prototypical building characteristics for each building type and simulated the impact of HIR strategies on building cooling and heating energy use and peak power demand using the DOE-2.IE model. Our simulations included the impact of (1) strategically-placed shade trees near buildings [direct effect], (2) use of high-albedo roofing material on building [direct effect], (3) combined strategies I and 2 [direct effect], (4) urban reforestation with high-albedo pavements and building surfaces [indirect effect] and (5) combined strategies 1, 2 and 4 [direct and indirect effects]. We then estimated the total roof area of air-conditioned buildings in each city using readily obtainable data to calculate the metropolitan-wide impact of HIR strategies. The results show, that in Baton Rouge, potential annual energy savings of $15M could be realized by

  11. How fast is the growth of Total Cross Section at High Energies?

    CERN Document Server

    Fazal-e-Aleem, M; Sohail-Afzal, Tahir; Ayub-Faridi, M; Qadee-Afzal, M

    2003-01-01

    Relativistic Heavy Ion Collider and Large Hadron Colliders have special agenda for the measurements of the total cross sections at high energies giving us an opportunity to touch cosmic ray energies. Recent analyses of the cosmic ray data together with earlier experimental measurements at ISR and SPS gives us an insight about the behaviour of this important parameter at asymptotic energies. We will study the growth of total cross section at high energies in the light of various theoretical approaches with special reference to measurements at RHIC and LHC.

  12. Development of approximate shielding calculation method for high energy cosmic radiation on LEO satellites

    International Nuclear Information System (INIS)

    Sin, M. W.; Kim, M. H.

    2002-01-01

    To calculate total dose effect on semi-conductor devices in satellite for a period of space mission effectively, two approximate calculation models for a comic radiation shielding were proposed. They are a sectoring method and a chord-length distribution method. When an approximate method was applied in this study, complex structure of satellite was described into multiple 1-dimensional slabs, structural materials were converted to reference material(aluminum), and the pre-calculated dose-depth conversion function was introduced to simplify the calculation process. Verification calculation was performed for orbit location and structure geometry of KITSAT-1 and compared with detailed 3-dimensional calculation results and experimental values. The calculation results from approximate method were estimated conservatively with acceptable error. However, results for satellite mission simulation were underestimated in total dose rate compared with experimental values

  13. Development of approximate shielding calculation method for high energy cosmic radiation on LEO satellites

    Energy Technology Data Exchange (ETDEWEB)

    Sin, M. W.; Kim, M. H. [Kyunghee Univ., Yongin (Korea, Republic of)

    2002-10-01

    To calculate total dose effect on semi-conductor devices in satellite for a period of space mission effectively, two approximate calculation models for a comic radiation shielding were proposed. They are a sectoring method and a chord-length distribution method. When an approximate method was applied in this study, complex structure of satellite was described into multiple 1-dimensional slabs, structural materials were converted to reference material(aluminum), and the pre-calculated dose-depth conversion function was introduced to simplify the calculation process. Verification calculation was performed for orbit location and structure geometry of KITSAT-1 and compared with detailed 3-dimensional calculation results and experimental values. The calculation results from approximate method were estimated conservatively with acceptable error. However, results for satellite mission simulation were underestimated in total dose rate compared with experimental values.

  14. Verification of the DUCT-III for calculation of high energy neutron streaming

    Energy Technology Data Exchange (ETDEWEB)

    Masukawa, Fumihiro; Nakano, Hideo; Nakashima, Hiroshi; Sasamoto, Nobuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Tayama, Ryu-ichi; Handa, Hiroyuki; Hayashi, Katsumi [Hitachi Engineering Co., Ltd., Hitachi, Ibaraki (Japan); Hirayama, Hideo [High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan); Shin, Kazuo [Kyoto Univ., Kyoto (Japan)

    2003-03-01

    A large number of radiation streaming calculations under a variety of conditions are required as a part of shielding design for a high energy proton accelerator facility. Since sophisticated methods are very time consuming, simplified methods are employed in many cases. For accuracy evaluation of a simplified code DUCT-III for high energy neutron streaming calculations, two kinds of benchmark problems based on the experiments were analyzed. Through comparison of the DUCT-III calculations with both the measurements and the sophisticated Monte Carlo calculations, DUCT-III was seen reliable enough for applying to the shielding design for the Intense Proton Accelerator Facility. (author)

  15. Verification of the DUCT-III for calculation of high energy neutron streaming

    CERN Document Server

    Masukawa, F; Hayashi, K; Hirayama, H; Nakano, H; Nakashima, H; Sasamoto, N; Shin, K; Tayama, R I

    2003-01-01

    A large number of radiation streaming calculations under a variety of conditions are required as a part of shielding design for a high energy proton accelerator facility. Since sophisticated methods are very time consuming, simplified methods are employed in many cases. For accuracy evaluation of a simplified code DUCT-III for high energy neutron streaming calculations, two kinds of benchmark problems based on the experiments were analyzed. Through comparison of the DUCT-III calculations with both the measurements and the sophisticated Monte Carlo calculations, DUCT-III was seen reliable enough for applying to the shielding design for the Intense Proton Accelerator Facility.

  16. Approximated calculation of the vacuum wave function and vacuum energy of the LGT with RPA method

    International Nuclear Information System (INIS)

    Hui Ping

    2004-01-01

    The coupled cluster method is improved with the random phase approximation (RPA) to calculate vacuum wave function and vacuum energy of 2 + 1 - D SU(2) lattice gauge theory. In this calculating, the trial wave function composes of single-hollow graphs. The calculated results of vacuum wave functions show very good scaling behaviors at weak coupling region l/g 2 >1.2 from the third order to the sixth order, and the vacuum energy obtained with RPA method is lower than the vacuum energy obtained without RPA method, which means that this method is a more efficient one

  17. Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

    International Nuclear Information System (INIS)

    Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

    2003-01-01

    Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

  18. Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

    Science.gov (United States)

    Nagata, Yuki

    2010-02-01

    A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

  19. A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

    Science.gov (United States)

    Schwenke, David W.; Truhlar, Donald G.

    1988-04-01

    We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

  20. THE CALCULATION OF THE ENERGY RECOVERY ELECTRIFIED URBAN TRANSPORT DURING THE INSTALLATION DRIVE FOR TRACTION SUBSTATION

    Directory of Open Access Journals (Sweden)

    A. A. Sulim

    2014-01-01

    Full Text Available At present a great attention is paid to increasing of energy efficiency at operated electrified urban transport. Perspective direction for increasing energy efficiency at that type of transport is the application of regenerative braking. For additional increasing of energy efficiency there were suggested the use of capacitive drive on tires of traction substation. One of the main task is the analysis of energy recovery application  with drive and without it.These analysis demonstrated that the calculation algorithms don’t allow in the full volume to carry out calculations of amount and cost of energy recovery without drive and with it. That is why we see the current interest to this topic. The purpose of work is to create methods of algorithms calculation for definite amount and cost of consumed, redundant and recovery energy of electrified urban transport due to definite regime of motion on wayside. There is algorithm developed, which allow to calculate amount and cost of consumed, redundant and recovery energy of electrified urban transport on wayside during the installation capacitive drive at traction substation. On the basis of developed algorithm for the definite regime of wagon motion of subway there were fulfilled the example of energy recovery amount and its cost calculation, among them with limited energy intensity drive, when there are 4 trains on wayside simultaneously.

  1. Industry-level total-factor energy efficiency in developed countries: A Japan-centered analysis

    International Nuclear Information System (INIS)

    Honma, Satoshi; Hu, Jin-Li

    2014-01-01

    Highlights: • This study compares Japan with other developed countries for energy efficiency at the industry level. • We compute the total-factor energy efficiency (TFEE) for industries in 14 developed countries in 1995–2005. • Energy conservation can be further optimized in Japan’s industry sector. • Japan experienced a slight decrease in the weighted TFEE from 0.986 in 1995 to 0.927 in 2005. • Japan should adapt energy conservation technologies from the primary benchmark countries: Germany, UK, and USA. - Abstract: Japan’s energy security is more vulnerable today than it was before the Fukushima Daiichi nuclear power plant accident in March 2011. To alleviate its energy vulnerability, Japan has no choice but to improve energy efficiency. To aid in this improvement, this study compares Japan’s energy efficiency at the industry level with that of other developed countries. We compute the total-factor energy efficiency (TFEE) of industries in 14 developed countries for 1995–2005 using data envelopment analysis. We use four inputs: labor, capital stock, energy, and non-energy intermediate inputs. Value added is the only relevant output. Results indicate that Japan can further optimize energy conservation because it experienced only a marginal decrease in the weighted TFEE, from 0.986 in 1995 to 0.927 in 2005. To improve inefficient industries, Japan should adapt energy conservation technologies from benchmark countries such as Germany, the United Kingdom, and the United States

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

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

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

  3. Possible explanations for the gap between calculated and measured energy consumption of new houses

    DEFF Research Database (Denmark)

    Kragh, Jesper; Rose, Jørgen; Knudsen, Henrik N.

    2017-01-01

    The overall aim to reduce CO2 emissions has brought the energy requirements for new houses into focus. The question is whether the stepwise tightening of the energy requirements for new houses has had the expected impact on the actual realized energy consumption. In the news media, headlines...... at regular intervals state that new houses do not perform as expected with regard to energy consumption based on a simple comparison to the building class (energy frame). The gap is sometimes explained by a higher indoor temperature than used in the standard calculation or more generally by resident...... data show that a significant share of the houses consumes more energy in a simple comparison with the theoretical energy frame based on standard assumptions. The objective of the study was to find and evaluate possible explanations/reasons for this gap between the theoretical calculated energy demand...

  4. Total kinetic energy in four global eddying ocean circulation models and over 5000 current meter records

    KAUST Repository

    Scott, Robert B.; Arbic, Brian K.; Chassignet, Eric P.; Coward, Andrew C.; Maltrud, Mathew; Merryfield, William J.; Srinivasan, Ashwanth; Varghese, Anson

    2010-01-01

    We compare the total kinetic energy (TKE) in four global eddying ocean circulation simulations with a global dataset of over 5000, quality controlled, moored current meter records. At individual mooring sites, there was considerable scatter between

  5. A Python tool to set up relative free energy calculations in GROMACS.

    Science.gov (United States)

    Klimovich, Pavel V; Mobley, David L

    2015-11-01

    Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

  6. High energy ion range and deposited energy calculation using the Boltzmann-Fokker-Planck splitting of the Boltzmann transport equation

    International Nuclear Information System (INIS)

    Mozolevski, I.E.

    2001-01-01

    We consider the splitting of the straight-ahead Boltzmann transport equation in the Boltzmann-Fokker-Planck equation, decomposing the differential cross-section into a singular part, corresponding to small energy transfer events, and in a regular one, which corresponds to large energy transfer. The convergence of implantation profile, nuclear and electronic energy depositions, calculated from the Boltzmann-Fokker-Planck equation, to the respective exact distributions, calculated from Monte-Carlo method, was exanimate in a large-energy interval for various values of splitting parameter and for different ion-target mass relations. It is shown that for the universal potential there exists an optimal value of splitting parameter, for which range and deposited energy distributions, calculated from the Boltzmann-Fokker-Planck equation, accurately approximate the exact distributions and which minimizes the computational expenses

  7. An investigation of fission models for high-energy radiation transport calculations

    International Nuclear Information System (INIS)

    Armstrong, T.W.; Cloth, P.; Filges, D.; Neef, R.D.

    1983-07-01

    An investigation of high-energy fission models for use in the HETC code has been made. The validation work has been directed checking the accuracy of the high-energy radiation transport computer code HETC to investigate the appropriate model for routine calculations, particularly for spallation neutron source applications. Model calculations are given in terms of neutron production, fission fragment energy release, and residual nuclei production for high-energy protons incident on thin uranium targets. The effect of the fission models on neutron production from thick uranium targets is also shown. (orig.)

  8. Calculated microdose spectra for intermediate energy neutrons (1 to 100 keV)

    International Nuclear Information System (INIS)

    Al-Affan, I.A.M.; Watt, D.E.

    1983-01-01

    Basic formulae for calculation of energy deposition events due to insiders, starters, stoppers and crossers, using the continuous slowing down approximation have been modified to allow for the enhanced energy deposition in spherical volumes due to elastic scattering interactions which reduce the penetration depth of the charged particle recoils. Energy deposition spectra have been obtained for energies of 1, 10, 50, 100 keV in 0.2 μm and 1 μm tissue-equivalent spheres. From these, frequency and dose distributions in lineal energy and in specific energy density have been calculated. Also calculated for different neutron energies are values of zeta, the energy average of event size, as a function of the diameter of the sensitive site. The structure of the energy event distributions can be interpreted in terms of the basic physics. The effect of the modifications to the basic formulae is to increase the number of energy deposition events due to insiders and to decrease the number of starters, stoppers and crossers. The degree of the effect increases with decreasing neutron energy, increasing sphere size, and the change is most significant for low energy deposition events. (author)

  9. Calculated microdose spectra for intermediate energy neutrons (1 to 100 keV)

    Energy Technology Data Exchange (ETDEWEB)

    Al-Affan, I.A.M.; Watt, D.E. (Dundee Univ. (UK). Dept. of Medical Biophysics); Colautti, P.; Talpo, G. (Laboratori Nazionali dell' Infn, 35020, Legnaro (Padova) (Italy))

    1983-01-01

    Basic formulae for calculation of energy deposition events due to insiders, starters, stoppers and crossers, using the continuous slowing down approximation have been modified to allow for the enhanced energy deposition in spherical volumes due to elastic scattering interactions which reduce the penetration depth of the charged particle recoils. Energy deposition spectra have been obtained for energies of 1, 10, 50, 100 keV in 0.2 ..mu..m and 1 ..mu..m tissue-equivalent spheres. From these, frequency and dose distributions in lineal energy and in specific energy density have been calculated. Also calculated for different neutron energies are values of zeta, the energy average of event size, as a function of the diameter of the sensitive site. The structure of the energy event distributions can be interpreted in terms of the basic physics. The effect of the modifications to the basic formulae is to increase the number of energy deposition events due to insiders and to decrease the number of starters, stoppers and crossers. The degree of the effect increases with decreasing neutron energy, increasing sphere size, and the change is most significant for low energy deposition events.

  10. Calculations of Energy Shift of the Conduction Band-Edge in Doped and Compensated GaP

    OpenAIRE

    Endo, Tamio; Itoh, Nobuhiko; Okino, Yasushi; 遠藤, 民生; 伊藤, 伸彦; 沖野, 祥[他

    1989-01-01

    The energy shifts of the parabolic conduction band-edge at 77 and 300K with doping the Te-donor in GaP were calculated in the nondegenerate system for the two cases ; unintentional and intentional compensations, using the two models proposed by Hwang abd by Mahan. The total parabolic shift △EM(△EH), and the contributions of the exchangeinteraction △μex(△Ee) and of the Coulomb interaction △μed(△Ec) calculated by the Mahan's model (Hwang's model), increase with increasing donor concentration in...

  11. Discrete lattice plane broken bond interfacial energy calculations and the use of the dividing surface concept

    International Nuclear Information System (INIS)

    Ramanujan, R.V.

    2003-01-01

    The concept of the dividing surface has been extensively used to define the relationships between thermodynamic quantities at the interface between two phases; it is also useful in calculations of interfacial energy (γ). However, in the original formulation, the two phases are continuum phases, the atomistic nature of the interface was not considered. It is, therefore, useful to examine the use of the dividing surface in the context of atomistic interfacial energy calculations. The case of a planar fcc:hcp interface is considered and the dividing surface positions which are useful in atomistic interfacial energy calculations are stated, one position equates γ to the excess internal energy, the other position allows us to use the Gibbs adsorption equation. An example of a calculation using the convenient dividing surface positions is presented

  12. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  13. Priority listing of industrial processes by total energy consumption and potential for savings. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Streb, A.J.

    1977-01-01

    A survey of eight of the most energy-intensive segments of the U.S. industry is made to quantify the energy consumed in the principal process units, to identify areas in which significant improvement appear possible, and to rank the process units in terms of total energy consumption and the potential for improvement. Data on the steel, paper, aluminum, textile, cement, and glass industries, petroleum refineries, and olefins and derivative products industries were compiled to help plan the development of new energy sources and to provide targets for energy conservation activities. (MCW)

  14. Regional total factor energy efficiency: An empirical analysis of industrial sector in China

    International Nuclear Information System (INIS)

    Wang, Zhao-Hua; Zeng, Hua-Lin; Wei, Yi-Ming; Zhang, Yi-Xiang

    2012-01-01

    Highlights: ► We evaluate energy efficiency under framework of total factor energy efficiency. ► We focus on industry sector of China. ► We use statistical data of industrial enterprises above designated size. ► Energy efficiencies among regions in China are obvious because of technological differences. ► Large scale of investment should be stopped especially in central and western regions. -- Abstract: The rapid growth of the Chinese economy has resulted in great pressure on energy consumption, especially the energy intensive sector – the industrial sector. To achieve sustainable development, China has to consider how to promote energy efficiency to meet the demand of Chinese rapid economic growth, as the energy efficiency of China is relatively low. Meanwhile, the appeal of energy saving and emission reduction has been made by the Chinese central government. Therefore, it is important to evaluate the energy efficiency of industrial sector in China and to assess efficiency development probabilities. The framework of total factor energy efficiency index is adopted to determine the discrepancy of energy efficiency in Chinese industrial sector based on the provincial statistical data of industrial enterprises above designated size in 30 provinces from 2005 to 2009, with gross industrial output as the output value and energy consumption, average remaining balance of capital assets and average amount of working force as the input values. Besides, in considerate of the regional divide of China, namely eastern, central, and western, and economic development differences in each region, energy efficiency of each region is also analysed in this paper. The results show that there is room for China to improve its energy efficiency, especially western provinces which have large amount of energy input excess. Generally speaking, insufficient technological investment and fail of reaching best scale of manufacture are two factors preventing China from energy

  15. Effects of Material Properties on the Total Stored Energy of a Hybrid Flywheel Rotor

    Energy Technology Data Exchange (ETDEWEB)

    Ha, S.K.; Yoon, Y.B. [Hanyang University, Seoul (Korea); Han, S.C. [Korea Electric Power Research Institute, Taejon (Korea)

    2000-05-01

    A numerical method based on an assumption of a generalized plane strain (GPS) state is presented for calculating the stress and strength ratio distributions of the rotating composite flywheel rotor of varying material properties in the radial direction. The rotor is divided into many rings and each ring has constant material properties. All the rings are assumed to expand and have the same axial strain. A three-dimensional finite element method is then used to verify the accuracy of the present method for various height ratios and ply angles. This method gives a better solution for most of the rotors than other methods of a plane stress or plane strain state. After verification, the effects of material properties on the total stored energy (TSE) of the composite flywheel rotor are investigated. For this purpose, the material properties of the rotor, i.e., circumferential and radial Youngs moduli, ply angles and mass densities, are expressed by power functions of the radius and the rotor is analyzed. The analysis shows that TSE can be most effectively increased by changing the circumferential Youngs moduli along the radius, which amounts to over 300% of TSE of the constant material properties. The variation of ply angles along the radius can increase TSE by about 30% at most. The method of changing the mass densities along the radius could be also effective but its effects are not so noticeable in the rotor where the circumferential stiffness is properly arranged. (author). 24 refs., 7 figs.

  16. Efficiency calculations for the direct energy conversion system of the Cadarache neutral beam injectors

    International Nuclear Information System (INIS)

    White, R.C.

    1988-01-01

    A prototype energy conversion system is presently in operation at Cadarache, France. Such a device is planned for installation on each six neutral beam injectors for use in the Tore Supra experiment in 1989. We present calculations of beam performance that may influence design considerations. The calculations are performed with the DART charged particle beam code. We investigate the effects of cold plasma, direct energy conversion and neutral beam production. 4 refs., 6 figs., 4 tabs

  17. Total energy calculation of perovskite, BaTiO3, by self-consistent

    Indian Academy of Sciences (India)

    Unknown

    rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. ... share the paraelectric simple-cubic perovskite structure .... of neighbouring ions. In order to find the ground state, we solve the variation problem, minimizing Etot with respect to the coefficients, .*,λµ ic. The final equation is.

  18. Gamma-point lattice free energy estimates from O(1) force calculations

    DEFF Research Database (Denmark)

    Voss, Johannes; Vegge, Tejs

    2008-01-01

    We present a new method for estimating the vibrational free energy of crystal (and molecular) structures employing only a single force calculation, for a particularly displaced configuration, in addition to the calculation of the ground state configuration. This displacement vector is the sum...

  19. Specification and comparative calculation of enthalpies and Gibbs formation energies of anhydrous lanthanide nitrates

    International Nuclear Information System (INIS)

    Del' Pino, Kh.; Chukurov, P.M.; Drakin, S.I.

    1980-01-01

    Analyzed are the results of experimental depermination of formation enthalpies of waterless nitrates of lanthane cerium, praseodymium, neodymium and samarium. Using method of comparative calculation computed are enthalpies of formation of waterless lanthanide and yttrium nitrates. Calculated values of enthalpies and Gibbs energies of waterless lanthanide nitrate formation are tabulated

  20. Calculating the energy spectrum of neutrons from tritium target of the NG-150 type generator

    International Nuclear Information System (INIS)

    Bortash, A.I.; Kuznetsov, V.S.

    1987-01-01

    Calculation procedure of neutron spectra yielding from the NG-150 generator target chamber with regard to deutron moderation is suggested. Using the suggested procedure, neutron spectra for different escape angles formed in the tritium target are calculated. The spectrum of neutrons scattered in cooling water is calculated. The mean energy of neutrons escaping at the angle of 0 deg equalling 14.5 MeV is obtained

  1. Approximate calculation of electronic energy levels of axially symmetric quantum dot and quantum ring by using energy dependent effective mass

    International Nuclear Information System (INIS)

    Yu-Min, Liu; Zhong-Yuan, Yu; Xiao-Min, Ren

    2009-01-01

    Calculations of electronic structures about the semiconductor quantum dot and the semiconductor quantum ring are presented in this paper. To reduce the calculation costs, for the quantum dot and the quantum ring, their simplified axially symmetric shapes are utilized in our analysis. The energy dependent effective mass is taken into account in solving the Schrödinger equations in the single band effective mass approximation. The calculated results show that the energy dependent effective mass should be considered only for relatively small volume quantum dots or small quantum rings. For large size quantum materials, both the energy dependent effective mass and the parabolic effective mass can give the same results. The energy states and the effective masses of the quantum dot and the quantum ring as a function of geometric parameters are also discussed in detail. (general)

  2. Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

    International Nuclear Information System (INIS)

    Sun Jizhong; Stirner, Thomas

    2009-01-01

    Ab initio supercell calculations employing the periodic Hartree-Fock formalism are presented of the (0001) α-Cr 2 O 3 surface with a partially or totally Al-substituted external layer. In the simulations a fraction of the Cr atoms at the surface of the chromia slab are replaced by Al atoms, and the Al surface coverage is varied between zero (pure chromia) and 100% (Al-terminated chromia). The surface Al atoms are found to relax inwards considerably, with the magnitude of the relaxation decreasing with increasing Al surface coverage. The calculations also reveal that the surface energy of the slab decreases with increasing Al coverage. Finally, the electronic properties at the surface of the Al-substituted (0001) α-Cr 2 O 3 slabs are investigated. Here the calculations show that the substitution of Cr by Al gives rise to an increase in the covalency of the Al-O bonds compared to slabs of pure alumina. In contrast, the influence of the surface Al atoms on the electrostatic potential in the (0001) plane of metal ions is relatively small. These findings support the utilisation of α-chromia substrates for the templated growth of α-alumina, which is consistent with recent experiments.

  3. Computational Chemistry Laboratory: Calculating the Energy Content of Food Applied to a Real-Life Problem

    Science.gov (United States)

    Barbiric, Dora; Tribe, Lorena; Soriano, Rosario

    2015-01-01

    In this laboratory, students calculated the nutritional value of common foods to assess the energy content needed to answer an everyday life application; for example, how many kilometers can an average person run with the energy provided by 100 g (3.5 oz) of beef? The optimized geometries and the formation enthalpies of the nutritional components…

  4. Incorporating the effect of ionic strength in free energy calculations using explicit ions

    NARCIS (Netherlands)

    Donnini, S; Mark, AE; Juffer, AH; Villa, Alessandra

    2005-01-01

    The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors

  5. Zero-point energy constraint in quasi-classical trajectory calculations.

    Science.gov (United States)

    Xie, Zhen; Bowman, Joel M

    2006-04-27

    A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.

  6. CSA C873 Building Energy Estimation Methodology - A simplified monthly calculation for quick building optimization

    NARCIS (Netherlands)

    Legault, A.; Scott, L.; Rosemann, A.L.P.; Hopkins, M.

    2014-01-01

    CSA C873 Building Energy Estimation Methodology (BEEM) is a new series of (10) standards that is intended to simplify building energy calculations. The standard is based upon the German DIN Standard 18599 that has 8 years of proven track record and has been modified for the Canadian market. The BEEM

  7. Calculation of isotopic mass and energy production by a matrix operator method

    International Nuclear Information System (INIS)

    Lee, C.E.

    1976-08-01

    The Volterra method of the multiplicative integral is used to determine the isotopic density, mass, and energy production in linear systems. The solution method, assumptions, and limitations are discussed. The method allows a rapid accurate calculation of the change in isotopic density, mass, and energy production independent of the magnitude of the time steps, production or decay rates, or flux levels

  8. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  9. REFINED ALGORITHMS OF ELECTRICAL ENERGY LOSSES CALCULATION IN 0,38 KV NETWORKS IN REAL TIME

    Directory of Open Access Journals (Sweden)

    Miroshnyk A.

    2010-08-01

    Full Text Available An approach for closer definition of electrical energy losses size in air lines due to the accounting of environment temperature influence and flowing current size on the wire resistance is offered. Multifunctional microprocessor devices for energy losses calculation are elaborated.

  10. Model for calculating regional energy use, industrial production and greenhouse gas emissions for evaluating global climate scenarios

    International Nuclear Information System (INIS)

    Vries, H.J.M. de; Olivier, J.G.J.; Wijngaart, R.A. van den; Kreileman, G.J.J.; Toet, A.M.C.

    1994-01-01

    In the integrated IMAGE 2.0 model the 'Energy-Industry System' is implemented as a set of models to develop global scenarios for energy use and industrial processes and for the related emissions of greenhouse gases on a region specific basis. The Energy-Economy model computes total energy use, with a focus on final energy consumption in end-use sectors, based on economic activity levels and the energy conservation potential (end-use approach). The Industrial Production and Consumption model computes the future levels of activities other than energy use, which lead to greenhouse gas emissions, based on relations with activities defined in the Energy-Economy model. These two models are complemented by two emissions models, to compute the associated emissions by using emission factors per compound and per activity defined. For investigating energy conservation and emissions control strategy scenarios various techno-economic coefficients in the model can be modified. In this paper the methodology and implementation of the 'Energy-Industry System' models is described as well as results from their testing against data for the period 1970-1990. In addition, the application of the models is presented for a specific scenario calculation. Future extensions of the models are in preparation. 59 refs., 17 figs., 21 tabs

  11. The total kinetic energy release in the fast neutron-induced fission of {sup 232}Th

    Energy Technology Data Exchange (ETDEWEB)

    King, Jonathan; Yanez, Ricardo; Loveland, Walter; Barrett, J. Spencer; Oscar, Breland [Oregon State University, Dept. of Chemistry, Corvallis, OR (United States); Fotiades, Nikolaos; Tovesson, Fredrik; Young Lee, Hye [Los Alamos National Laboratory, Physics Division, Los Alamos, NM (United States)

    2017-12-15

    The post-emission total kinetic energy release (TKE) in the neutron-induced fission of {sup 232}Th was measured (using white spectrum neutrons from LANSCE) for neutron energies from E{sub n} = 3 to 91 MeV. In this energy range the average post-neutron total kinetic energy release decreases from 162.3 ± 0.3 at E{sub n} = 3 MeV to 154.9 ± 0.3 MeV at E{sub n} = 91 MeV. Analysis of the fission mass distributions indicates that the decrease in TKE with increasing neutron energy is a combination of increasing yields of symmetric fission (which has a lower associated TKE) and a decrease in the TKE release in asymmetric fission. (orig.)

  12. Methodology to Calculate the Costs of a Floating Offshore Renewable Energy Farm

    Directory of Open Access Journals (Sweden)

    Laura Castro-Santos

    2016-04-01

    Full Text Available This paper establishes a general methodology to calculate the life-cycle cost of floating offshore renewable energy devices, applying it to wave energy and wind energy devices. It is accounts for the contributions of the six main phases of their life-cycle: concept definition, design and development, manufacturing, installation, exploitation and dismantling, the costs of which have been defined. Moreover, the energy produced is also taken into account to calculate the Levelized Cost of Energy of a floating offshore renewable energy farm. The methodology proposed has been applied to two renewable energy devices: a floating offshore wave energy device and a floating offshore wind energy device. Two locations have been considered: Aguçadoura and São Pedro de Moel, both in Portugal. Results indicate that the most important cost in terms of the life-cycle of a floating offshore renewable energy farm is the exploitation cost, followed by the manufacturing and the installation cost. In addition, the best area in terms of costs is the same independently of the type of floating offshore renewable energy considered: Aguçadoura. However, the results in terms of Levelized Cost of Energy are different: Aguçadoura is better when considering wave energy technology and the São Pedro de Moel region is the best option when considering floating wind energy technology. The method proposed aims to give a direct approach to calculate the main life-cycle cost of a floating offshore renewable energy farm. It helps to assess its feasibility and evaluating the relevant characteristics that influence it the most.

  13. Solar Total Energy Project (STEP) Performance Analysis of High Temperature Energy Storage Subsystem

    Science.gov (United States)

    Moore, D. M.

    1984-01-01

    The 1982 milestones and lessons learned; performance in 1983; a typical day's operation; collector field performance and thermal losses; and formal testing are highlighted. An initial test that involves characterizing the high temperature storage (hts) subsystem is emphasized. The primary element is on 11,000 gallon storage tank that provides energy to the steam generator during transient solar conditions or extends operating time. Overnight, thermal losses were analyzed. The length of time the system is operated at various levels of cogeneration using stored energy is reviewed.

  14. Wave packet methods for the direct calculation of energy-transfer moments in molecular collisions

    International Nuclear Information System (INIS)

    Bradley, K.S.; Schatz, G.C.; Balint-Kurti, G.G.

    1999-01-01

    The authors present a new wave packet based theory for the direct calculation of energy-transfer moments in molecular collision processes. This theory does not contain any explicit reference to final state information associated with the collision dynamics, thereby avoiding the need for determining vibration-rotation bound states (other than the initial state) for the molecules undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H 2 and the other to collinear He + CS 2 (with two active vibrational modes in CS 2 ). The results of these applications agree well with earlier results based on explicit calculation of transition probabilities

  15. Insights into Tikhonov regularization: application to trace gas column retrieval and the efficient calculation of total column averaging kernels

    Directory of Open Access Journals (Sweden)

    T. Borsdorff

    2014-02-01

    Full Text Available Insights are given into Tikhonov regularization and its application to the retrieval of vertical column densities of atmospheric trace gases from remote sensing measurements. The study builds upon the equivalence of the least-squares profile-scaling approach and Tikhonov regularization method of the first kind with an infinite regularization strength. Here, the vertical profile is expressed relative to a reference profile. On the basis of this, we propose a new algorithm as an extension of the least-squares profile scaling which permits the calculation of total column averaging kernels on arbitrary vertical grids using an analytic expression. Moreover, we discuss the effective null space of the retrieval, which comprises those parts of a vertical trace gas distribution which cannot be inferred from the measurements. Numerically the algorithm can be implemented in a robust and efficient manner. In particular for operational data processing with challenging demands on processing time, the proposed inversion method in combination with highly efficient forward models is an asset. For demonstration purposes, we apply the algorithm to CO column retrieval from simulated measurements in the 2.3 μm spectral region and to O3 column retrieval from the UV. These represent ideal measurements of a series of spaceborne spectrometers such as SCIAMACHY, TROPOMI, GOME, and GOME-2. For both spectral ranges, we consider clear-sky and cloudy scenes where clouds are modelled as an elevated Lambertian surface. Here, the smoothing error for the clear-sky and cloudy atmosphere is significant and reaches several percent, depending on the reference profile which is used for scaling. This underlines the importance of the column averaging kernel for a proper interpretation of retrieved column densities. Furthermore, we show that the smoothing due to regularization can be underestimated by calculating the column averaging kernel on a too coarse vertical grid. For both

  16. Mid-south solar total energy institutional analysis. Semi-annual technical progress report, December 1978-May 1979

    Energy Technology Data Exchange (ETDEWEB)

    Powe, R.E.; Carley, C.T.; Forbes, R.E.; Johnson, L.R.

    1979-07-31

    During this reporting period a variety of individual components likely to be employed in total energy systems at Mississippi State University have been considered in detail. Also, algorithms have been developed for the approximate prediction of building heating and cooling loads based on gross parameters such as floor area, type of wall construction, etc. A comprehensive survey was undertaken to determine the current usage of energy by the university and correlation equations were used to project consumption rates for the next few years. The development of an algorithm for heating and cooling load calculations is described. Design and specifications are given for a solar-assisted space heating system, a solar air conditioning system, and a 1-MWe solar thermal power plant for the university. Flat-plate collectors for space heating or water heating at the MSU campus are assessed. Also the possibility of exploiting low-grade geothermal energy near MSU using heat pumps for space heating is discussed.

  17. Calculation of energy transfer by fission fragments from plane uranium layer to thin wire

    International Nuclear Information System (INIS)

    Pikulev, A.A.

    2006-01-01

    Energy transfer from a flat fissile uranium slab to a fine wire via fission fragments is calculated. The rate of energy transfer versus the thicknesses of the slab and protecting aluminum film, as well as the wire-slab gap, is found. An expression for the absorption coefficient of the wire is derived, and the effect the thickness of the wire has on the energy transfer process is studied. The amount of the edge effect for a finite-size uranium slab is demonstrated with calculations for vacuum conditions and for argon under a pressure of 0.25 atm [ru

  18. Accuracy estimation for intermediate and low energy neutron transport calculation with Monte Carlo code MCNP

    International Nuclear Information System (INIS)

    Kotegawa, Hiroshi; Sasamoto, Nobuo; Tanaka, Shun-ichi

    1987-02-01

    Both ''measured radioactive inventory due to neutron activation in the shield concrete of JPDR'' and ''measured intermediate and low energy neutron spectra penetrating through a graphite sphere'' are analyzed using a continuous energy model Monte Carlo code MCNP so as to estimate calculational accuracy of the code for neutron transport in thermal and epithermal energy regions. Analyses reveal that MCNP calculates thermal neutron spectra fairly accurately, while it apparently over-estimates epithermal neutron spectra (of approximate 1/E distribution) as compared with the measurements. (author)

  19. Energy-depth relation of electrons in bulk targets by Monte-Carlo calculations

    International Nuclear Information System (INIS)

    Gaber, M.; Fitting, H.J.

    1984-01-01

    Monte-Carlo calculations are used to calculate the energy of penetrating electrons as a function of the depth in thick targets of Ti, Fe, Cu, As, In, and Au. It is shown that the mean energy ratio anti E(z)/E 0 decays exponentially with depth z and depends on the backscattering coefficient eta/sub B/ of the bulk material and the maximum range R(E 0 ) of the primary electrons with initial energy E 0 . Thereby a normalized plot anti E/E 0 as a function of the reduced depth z/R becomes possible. (author)

  20. Calorific energy deposited by gamma radiations in a test reactor. Calorimetric measurements and calculations

    International Nuclear Information System (INIS)

    Mecheri, K.-F.

    1977-01-01

    The purpose of this work was to determine the calorific energy deposited by gamma radiations in the experimental devices irradiated in the test reactors of the Grenoble Nuclear Study Centre. A theoretical study briefly recalls to mind the various sorts of nuclear reactions that occur in a reactor, from the special angle of their ability to deposit calorific energy in the materials. A special study with the help of a graphite calorimeter made it possible to show the possible effect of the various parameters intervening in this energy absorption: the nature of the materials, their geometry, the spectrum of the incident gamma rays and the fact that the variation of this spectrum is due to the position of the measuring point with respect to the reactor core or to the presence of structures around the measuring instrument. The results of the calculations made with the help of the Mercury IV and ANISN codes are compared with those of the determinations in order to ascertain that very are adapted to the forecasts of energy deposition in the various materials. The conclusion was reached that in order to calculate with accuracy the depositifs of gamma energy in the experimental devices, it is necessary either to introduce the build-up calculation for the low energy photons, in the Mercury IV calculation code or to associate the DOT code to the ANISN calculation code [fr

  1. The calculations of small molecular conformation energy differences by density functional method

    Science.gov (United States)

    Topol, I. A.; Burt, S. K.

    1993-03-01

    The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

  2. The total cross section as a function of energy for elastic scattering of noble gas atoms

    International Nuclear Information System (INIS)

    Linse, C.A.

    1978-01-01

    Precise relative measurements of the total cross-sections as a function of velocity is presented for the systems Ar-Ar, Ar-Kr, Kr-Ar, Ar-Xe, Ne-Ar, Ne-Kr, and Ne-Xe, the primary beam particle being mentioned first. A discription of the apparatus is given. Then the method for extracting total cross-sections from the measured beam attenuation is analyzed. A comparison is made with total cross-sections calculated from various potentials that have been proposed in the literature

  3. Relation between total shock energy and mortality in patients with implantable cardioverter-defibrillator.

    Science.gov (United States)

    Tenma, Taro; Yokoshiki, Hisashi; Mitsuyama, Hirofumi; Watanabe, Masaya; Mizukami, Kazuya; Kamada, Rui; Takahashi, Masayuki; Sasaki, Ryo; Maeno, Motoki; Okamoto, Kaori; Chiba, Yuki; Anzai, Toshihisa

    2018-05-15

    Implantable Cardioverter-Defibrillator (ICD) shocks have been associated with mortality. However, no study has examined the relation between total shock energy and mortality. The aim of this study is to assess the association of total shock energy with mortality, and to determine the patients who are at risk of this association. Data from 316 consecutive patients who underwent initial ICD implantation in our hospital between 2000 and 2011 were retrospectively studied. We collected shock energy for 3 years from the ICD implantation, and determined the relation of shock energy on mortality after adjusting confounding factors. Eighty-seven ICD recipients experienced shock(s) within 3 years from ICD implantation and 43 patients had died during the follow-up. The amount of shock energy was significantly associated with all-cause death [adjusted hazard ratio (HR) 1.26 (per 100 joule increase), p energy accumulation (≥182 joule) was lower (p energy accumulation (energy accumulation and all-cause death was remarkable in the patients with low left ventricular ejection fraction (LVEF ≤40%) or atrial fibrillation (AF). Increase of shock energy was related to mortality in ICD recipients. This relation was evident in patients with low LVEF or AF. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. The Impact of Environmental Regulation on Total Factor Energy Efficiency: A Cross-Region Analysis in China

    Directory of Open Access Journals (Sweden)

    Jianting Lin

    2017-10-01

    Full Text Available Environmental regulations are the key measure by which governments achieve sustainable environmental and economic development. This study aimed to determine the direct and indirect impacts of environmental regulations on total factor energy efficiency of regions in China. Since regions have different levels of economic development and resource endowment, we used the slacks-based measure (SBM-undesirable model to calculate total factor energy efficiency considering regional technology heterogeneity and examined the regional impacts of environmental regulation on this efficiency using the Tobit regression model. A positive direct impact was generated in the eastern region of China by the forced mechanism, which forced enterprises to reduce fossil fuel energy demand and increase clean energy consumption; whereas a negative direct impact was generated in the middle and western regions owing to the green paradox, which is the observation that expected stringent environmental regulation prompts energy owners to accelerate resource extraction. Moreover, indirect impacts through technological progress and foreign direct investment were taken into account in the model, and the results show that the indirect impacts vary across regions. A logical response to these findings would be to develop different policies for different regions.

  5. Ab initio calculation of scattering length and cross sections at very low energies for electron-helium scattering

    International Nuclear Information System (INIS)

    Saha, H.P.

    1993-01-01

    The multiconfiguration Hartree-Fock method for continuum wave functions has been used to calculate the scattering length and phase shifts over extremely low energies ranging from 0 to 1 eV very accurately for electron-helium scattering. The scattering length is calculated very accurately with wave functions computed exactly at zero energy, resulting in an upper bound of 1.1784. The electron correlation and polarization of the target by the scattering electron, which are very important in these calculations, have been taken into account in an accurate ab initio manner through the configuration-interaction procedure by optimizing both bound and continuum orbitals simultaneously at each kinetic energy of the scattered electron. Detailed results for scattering length, differential, total, and momentum-transfer cross sections obtained from the phase shifts are presented. The present scattering length is found to be in excellent agreement with the experimental result of Andrick and Bitsch [J. Phys. B 8, 402 (1975)] and the theoretical result of O'Malley, Burke, and Berrington [J. Phys. B 12, 953 (1979)]. There is excellent agreement between the present total cross sections and the corresponding experimental measurements of Buckman and Lohmann [J. Phys. B 19, 2547 (1986)]. The present momentum-transfer cross sections also show remarkable agreement with the experimental results of Crompton, Elford, and Robertson [Aust. J. Phys. 23, 667 (1970)

  6. Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

    Science.gov (United States)

    Wai, C. M.; Hutchinson, S. G.

    1989-01-01

    Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

  7. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    Science.gov (United States)

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  8. Comparison between calculation and measurement of energy deposited by 800 MeV protons

    International Nuclear Information System (INIS)

    Loewe, W.E.

    1980-01-01

    The High Energy Transport Code, HETC, was obtained from the Radiation Shielding Information Center (RSIC) at Oak Ridge National Laboratory and altered as necessary to run on a CDC 7600 using the LTSS software in use at LLNL. HETC was then used to obtain calculated estimates of energy deposited, for comparison with a series of benchmark experiments done by LLNL. These experiments used proton beams of various energies incident on well-defined composite targets in good geometry. In this report, two aspects of the comparison between calculated and experimental energy depositions from an 800 MeV proton beam are discussed. Both aspects involve the fact that workers at SAI had previously used their version of HETC to calculate this experiment and reported their comparison with the measured data. The first aspect addressed is that their calculated data and LLNL calculations do not agree, suggesting an error in the conversion process from the RSIC code. The second aspect is not independent of the first, but is of sufficient importance to merit separate emphasis. It is that the SAI calculations agree well with experiments at the detector plate located some distance from the shower plate, whereas the LLNL calculations show a clearcut discrepancy there in comparison with the experiment. A contract was let in January 1980 by LLNL with SAI in order to obtain full details on the two cited aspects of the comparison between calculated and experimental energy depositions from an 800 MeV proton beam. The ensuing discussion is based on the final report of that contracted work

  9. AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

    Science.gov (United States)

    Ramadoss, Vijayaraj; Dehez, François; Chipot, Christophe

    2016-06-27

    Computation of the free-energy changes that underlie molecular recognition and association has gained significant importance due to its considerable potential in drug discovery. The massive increase of computational power in recent years substantiates the application of more accurate theoretical methods for the calculation of binding free energies. The impact of such advances is the application of parent approaches, like computational alanine scanning, to investigate in silico the effect of amino-acid replacement in protein-ligand and protein-protein complexes, or probe the thermostability of individual proteins. Because human effort represents a significant cost that precludes the routine use of this form of free-energy calculations, minimizing manual intervention constitutes a stringent prerequisite for any such systematic computation. With this objective in mind, we propose a new plug-in, referred to as AlaScan, developed within the popular visualization program VMD to automate the major steps in alanine-scanning calculations, employing free-energy perturbation as implemented in the widely used molecular dynamics code NAMD. The AlaScan plug-in can be utilized upstream, to prepare input files for selected alanine mutations. It can also be utilized downstream to perform the analysis of different alanine-scanning calculations and to report the free-energy estimates in a user-friendly graphical user interface, allowing favorable mutations to be identified at a glance. The plug-in also assists the end-user in assessing the reliability of the calculation through rapid visual inspection.

  10. Electron-impact rotationally elastic total cross sections for H2CO and HCOOH over a wide range of incident energy (0.01-2000 eV)

    International Nuclear Information System (INIS)

    Vinodkumar, Minaxi; Bhutadia, Harshad; Antony, Bobby; Mason, Nigel

    2011-01-01

    This paper reports computational results of the total cross sections for electron impact on H 2 CO and HCOOH over a wide range of electron impact energies from 0.01 eV to 2 keV. The total cross section is presented as sum of the elastic and electronic excitation cross sections for incident energies. The calculation uses two different methodologies, below the ionization threshold of the target the cross section is calculated using the UK molecular R-matrix code through the Quantemol-N software package while cross sections at higher energies are evaluated using the spherical complex optical potential formalism. The two methods are found to be consistent at the transition energy (∼15 eV). The present results are, in general, found to be in good agreement with previous experimental and theoretical results (wherever available) and, thus, the present results can serve as a benchmark for the cross section over a wide range of energy.

  11. Extended wave-packet model to calculate energy-loss moments of protons in matter

    Science.gov (United States)

    Archubi, C. D.; Arista, N. R.

    2017-12-01

    In this work we introduce modifications to the wave-packet method proposed by Kaneko to calculate the energy-loss moments of a projectile traversing a target which is represented in terms of Gaussian functions for the momentum distributions of electrons in the atomic shells. These modifications are introduced using the Levine and Louie technique to take into account the energy gaps corresponding to the different atomic levels of the target. We use the extended wave-packet model to evaluate the stopping power, the energy straggling, the inverse mean free path, and the ionization cross sections for protons in several targets, obtaining good agreements for all these quantities on an extensive energy range that covers low-, intermediate-, and high-energy regions. The extended wave-packet model proposed here provides a method to calculate in a very straightforward way all the significant terms of the inelastic interaction of light ions with any element of the periodic table.

  12. Measurements and Monte Carlo calculations of photon energy distributions in MAYAK PA workplaces

    International Nuclear Information System (INIS)

    Smetanin, M.; Vasilenko, E.; Semenov, M.; Xanthos, S.; Takoudis, G.; Clouvas, A.; Silva, J.; Potiriadis, C.

    2008-01-01

    Photon energy distributions were measured in different workplaces of the Mayak Production Association (MPA), which was the first plutonium production plant in the former Soviet Union. In situ gamma spectrometry measurements were performed with a portable germanium detector. The spectral stripping method is used for the conversion of the in situ gamma-ray spectra to photon fluence rate energy distribution. This method requires the simulation of the portable germanium detector, which has been performed based on the MCNP code of Los Alamos. Measured photon fluence rate energy distributions were compared with calculated photon energy distributions (with the MCNP code) in two different workplaces: in the first workplace the geometry exposure was known. On the contrary, in the second workplace, as in most workplaces of MPA, the exposure geometry was unknown. The results obtained from the comparison between the experimental and calculated photon fluence rate energy distributions are presented and discussed. (authors)

  13. Calculation of the atomic states energies in the Thomas - Fermi approximation

    Directory of Open Access Journals (Sweden)

    S. N. Fedotkin

    2017-12-01

    Full Text Available A method for calculating the energies of levels for many-electron neutral atoms is proposed. In this case, in addition to the Coulomb field of the nucleus, an important contribution to the energy is connected with the interaction between the electrons. This interaction is taken into account approximately by perturbation theory in the framework of the Thomas - Fermi statistical model. Using the Taytz approximation for the mean potential the analytical expressions for the energies of s-states are obtained with principal quantum numbers n = 1, 2, 3, 4. The energies are calculated for the nuclear charges in the interval 1 < Z ≤ 100. A good agreement with the experimental values of the energies was obtained.

  14. Simultaneous measurement of milk intake and total energy expenditure in mixed-fed infants: Methodological approach and prediction of total body water

    International Nuclear Information System (INIS)

    Wells, J.C.K.; Davies, P.S.W.; Coward, W.A.

    2000-01-01

    Evaluation of the energy metabolism that underlies the new WHO breast-fed growth reference requires simultaneous measurements of milk volume intake (MVI) and total energy expenditure (TEE) by stable isotope methodologies. In young infants, such data is collected without difficulty using the dose-to-the-infant method. In older infants, where breast-milk is supplemented with non-milk foods, MVI must be measured by dosing the mother instead of the infant. This procedure would interfere with a simple measurement of infant TEE using the standard dose-to-the-infant method. Theoretically, this difficulty can be resolved by dosing the mother with deuterium and the infant with 18-oxygen, and using curve-peeling methods to calculate the infant deuterium kinetics. We propose to ascertain whether such an approach is viable in practice, such that MVI, TEE and body composition could all be measured simultaneously in mixed-fed infants. Where MVI in older infants is measured on its own, there is a need to predict infant body water in order to estimate the deuterium dilution space. Using a database of 234 infants aged 1.5 to 12 months, we provide new predictive equations by which such values may be obtained. (author)

  15. Optimization of stand-alone photovoltaic systems with hydrogen storage for total energy self-sufficiency

    Energy Technology Data Exchange (ETDEWEB)

    Lund, P D [Helsinki Univ. of Technology, Espoo (Finland). Dept. of Technical Physics

    1991-01-01

    A new method for optimization of stand-alone photovoltaic-hydrogen energy systems is presented. The methodology gives the optimum values for the solar array and hydrogen storage size for any given system configuration and geographical site. Sensitivity analyses have been performed to study the effect of subsystem efficiencies on the total system performance and sizing, and also to identify possibilities for further improvements. Optimum system configurations have also been derived. The results indicate that a solar-hydrogen energy system is a very promising potential alternative for low power applications requiring a total electricity self-sufficiency. (Author).

  16. DWBA differential and total pair production cross sections for intermediate energy photons

    International Nuclear Information System (INIS)

    Selvaraju, C.; Bhullar, A.S.; Sud, K.K.

    2001-01-01

    We present in this communication the theoretical differential and total cross section for electron-positron pair creation by intermediate energy photons (5.0-10.0 MeV) on different targets (Z=1, 30, 50, 68, 82 and 92). The computed cross sections are in distorted wave Born approximation (DWBA) in point Coulomb potential. The database of the differential and total pair production cross sections is presented in tabulated as well as in graphical form and the interpolation of differential cross sections for different atomic numbers, positron and photon energies is discussed

  17. Postprandial appetite ratings are reproducible and moderately related to total day energy intakes, but not ad libitum lunch energy intakes, in healthy young women.

    Science.gov (United States)

    Tucker, Amy J; Heap, Sarah; Ingram, Jessica; Law, Marron; Wright, Amanda J

    2016-04-01

    Reproducibility and validity testing of appetite ratings and energy intakes are needed in experimental and natural settings. Eighteen healthy young women ate a standardized breakfast for 8 days. Days 1 and 8, they rated their appetite (Hunger, Fullness, Desire to Eat, Prospective Food Consumption (PFC)) over a 3.5 h period using visual analogue scales, consumed an ad libitum lunch, left the research center and recorded food intake for the remainder of the day. Days 2-7, participants rated their at-home Hunger at 0 and 30 min post-breakfast and recorded food intake for the day. Total area under the curve (AUC) over the 180 min period before lunch, and energy intakes were calculated. Reproducibility of satiety measures between days was evaluated using coefficients of repeatability (CR), coefficients of variation (CV) and intra-class coefficients (ri). Correlation analysis was used to examine validity between satiety measures. AUCs for Hunger, Desire to Eat and PFC (ri = 0.73-0.78), ad libitum energy intakes (ri = 0.81) and total day energy intakes (ri​ = 0.48) were reproducible; fasted ratings were not. Average AUCs for Hunger, Desire to Eat and PFC, Desire to Eat at nadir and PFC at fasting, nadir and 180 min were correlated to total day energy intakes (r = 0.50-0.77, P < 0.05), but no ratings were correlated to lunch consumption. At-home Hunger ratings were weakly reproducible but not correlated to reported total energy intakes. Satiety ratings did not concur with next meal intake but PFC ratings may be useful predictors of intake. Overall, this study adds to the limited satiety research on women and challenges the accepted measures of satiety in an experimental setting. Copyright © 2016 Elsevier Ltd. All rights reserved.

  18. The Health Impacts of Energy Policy Pathways in Ulaanbaatar, Mongolia: A Total Exposure Assessment

    Science.gov (United States)

    Hill, L. A.; Damdinsuren, Y.; Olkhanud, P. B.; Smith, K. R.; Turner, J. R.; Edwards, R.; Odsuren, M.; Ochir, C.

    2015-12-01

    Ulaanbaatar is home to nearly half of Mongolia's 2.8 million residents. The city's rapid growth, frigid winters, valley topography, and reliance on coal-fired stoves have led to some of the worst winter pollution levels in the world. To better understand this issue, we modeled integrated PM2.5exposures and related health impacts for various city-wide heating policies through 2024. This assessment is one of the first to employ a total exposure approach and results of the 2014 Comparative Risk Assessments of the Global Burden of Disease Project (CRA/GBD) in a policy-relevant energy study. Emissions related to heating, traffic, and power generation were considered under Business as Usual, Moderate Improvement, and Max Improvement scenarios. Calibrated outdoor models were combined with indoor models, local infiltration and time activity estimates, and demographic projections to estimate PM2.5exposures in 2014 and 2024. Indoor exposures were assigned by heating type, home type, and smoking status; outdoor exposures were assigned through geocoding. Population average annual exposures were calculated and applied to local disease rates and integrated exposure-response curves (2014 CRA/GBD) to arrive at annual projections of premature deaths and DALYs. We estimate 2014 annual average exposures at 68 μg/m3, dictated almost exclusively by indoor winter exposures. Under current trends, annual exposures increase 10% to 75 μg/m3 in 2024. This is in stark contrast to the moderate and max improvement scenarios, which lead to 2024 annual exposures that are 31%, and 68% lower, respectively. Under the Moderate scenario, 2024 per capita annual DALY and death burdens drop 26% and 22%, respectively, from 2014 levels. Under the Max scenario, 2024 per capita annual DALY and death burdens drop 71% and 66%, respectively, from 2014. SHS becomes a major contributor as emissions from other sectors decrease. Reductions are dominated by cardiovascular and lower respiratory diseases in children.

  19. Achievement report on research and development in the Sunshine Project in fiscal 1977. Studies on hydrogen energy total systems and the safety assuring technologies thereon (Studies on hydrogen energy total systems); 1977 nendo suiso energy total system to sono hoan gijutsu ni kansuru kenkyu seika hokokusho. Suiso energy total system no kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1978-03-01

    A numerical model was prepared to express fields and size of hydrogen energy introduction in Japan's energy systems in the future. Dividing Japan into 13 weather sections, one to two energy bases (import and secondary production bases in coastal areas) were assumed on each section. Secondary energies produced in these energy bases are transported to intermediate bases, from which the energies are distributed into cities and consumed. For the purpose of simplification, final consumption departments are hypothesized to exist in these intermediate bases. Parameters that characterize the flows on networks in the processes of supply, distribution, production, storage, transportation and utilization are divided largely into energy efficiency and cost of the processes. The amount of energy demand in each final consumption department was defined as an amount to maximize the expected effects as a result of having satisfied the demand. The result of trial calculations revealed that, as long as the hydrogen to be introduced is limited to hydrogen produced via electrolysis using thermally generated power, the hydrogen introduction into the future energy systems is difficult in terms of economic performance. (NEDO)

  20. Total electron scattering cross sections for methanol and ethanol at intermediate energies

    International Nuclear Information System (INIS)

    Silva, D G M; Tejo, T; Lopes, M C A; Muse, J; Romero, D; Khakoo, M A

    2010-01-01

    Absolute total cross section (TCS) measurements of electron scattering from gaseous methanol and ethanol molecules are reported for impact energies from 60 to 500 eV, using the linear transmission method. The attenuation of intensity of a collimated electron beam through the target volume is used to determine the absolute TCS for a given impact energy, using the Beer-Lambert law to first approximation. Besides these experimental measurements, we have also determined TCS using the additivity rule.

  1. Hadronic multiplicity and total cross-section: a new scaling in wide energy range

    International Nuclear Information System (INIS)

    Kobylinsky, N.A.; Martynov, E.S.; Shelest, V.P.

    1983-01-01

    The ratio of mean multiplicity to total cross-section is shown to be the same for all the Regge models and to rise with energy as lns which is confirmed by experimental data. Hence, a power of multiplicity growth is unambiguously connected with that of total cross-section. As regards the observed growth, approximately ln 2 s, it tells about a dipole character of pomeron singularity

  2. Total cross sections of hadron interactions at high energies in low constituents number model

    International Nuclear Information System (INIS)

    Abramovskij, V.A.; Radchenko, N.V.

    2009-01-01

    We consider QCD hadrons interaction model in which gluons density is low in initial state wave function in rapidity space and real hadrons are produced from color strings decay. In this model behavior of total cross sections of pp, pp bar, π ± p, K ± p, γp, and γγ interactions is well described. The value of proton-proton total cross section at LHC energy is predicted

  3. Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

    Science.gov (United States)

    Chen, Changjun

    2016-03-31

    The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

  4. Influence of simulation assumptions and input parameters on energy balance calculations of residential buildings

    International Nuclear Information System (INIS)

    Dodoo, Ambrose; Tettey, Uniben Yao Ayikoe; Gustavsson, Leif

    2017-01-01

    In this study, we modelled the influence of different simulation assumptions on energy balances of two variants of a residential building, comprising the building in its existing state and with energy-efficient improvements. We explored how selected parameter combinations and variations affect the energy balances of the building configurations. The selected parameters encompass outdoor microclimate, building thermal envelope and household electrical equipment including technical installations. Our modelling takes into account hourly as well as seasonal profiles of different internal heat gains. The results suggest that the impact of parameter interactions on calculated space heating of buildings is somewhat small and relatively more noticeable for an energy-efficient building in contrast to a conventional building. We find that the influence of parameters combinations is more apparent as more individual parameters are varied. The simulations show that a building's calculated space heating demand is significantly influenced by how heat gains from electrical equipment are modelled. For the analyzed building versions, calculated final energy for space heating differs by 9–14 kWh/m"2 depending on the assumed energy efficiency level for electrical equipment. The influence of electrical equipment on calculated final space heating is proportionally more significant for an energy-efficient building compared to a conventional building. This study shows the influence of different simulation assumptions and parameter combinations when varied simultaneously. - Highlights: • Energy balances are modelled for conventional and efficient variants of a building. • Influence of assumptions and parameter combinations and variations are explored. • Parameter interactions influence is apparent as more single parameters are varied. • Calculated space heating demand is notably affected by how heat gains are modelled.

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

    International Nuclear Information System (INIS)

    Koepf, W.; Barreiro, L.A.

    1996-01-01

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

  6. Extrapolation procedures for calculating high-temperature gibbs free energies of aqueous electrolytes

    International Nuclear Information System (INIS)

    Tremaine, P.R.

    1979-01-01

    Methods for calculating high-temprature Gibbs free energies of mononuclear cations and anions from room-temperature data are reviewed. Emphasis is given to species required for oxide solubility calculations relevant to mass transport situations in the nuclear industry. Free energies predicted by each method are compared to selected values calculated from recently reported solubility studies and other literature data. Values for monatomic ions estimated using the assumption anti C 0 p(T) = anti C 0 p(298) agree best with experiment to 423 K. From 423 K to 523 K, free energies from an electrostatic model for ion hydration are more accurate. Extrapolations for hydrolyzed species are limited by a lack of room-temperature entropy data and expressions for estimating these entropies are discussed. (orig.) [de

  7. Calculation of neutron and gamma ray energy spectra for fusion reactor shield design: comparison with experiment

    International Nuclear Information System (INIS)

    Santoro, R.T.; Alsmiller, R.G. Jr.; Barnes, J.M.; Chapman, G.T.

    1980-08-01

    Integral experiments that measure the transport of approx. 14 MeV D-T neutrons through laminated slabs of proposed fusion reactor shield materials have been carried out. Measured and calculated neutron and gamma ray energy spectra are compared as a function of the thickness and composition of stainless steel type 304, borated polyethylene, and Hevimet (a tungsten alloy), and as a function of detector position behind these materials. The measured data were obtained using a NE-213 liquid scintillator using pulse-shape discrimination methods to resolve neutron and gamma ray pulse height data and spectral unfolding methods to convert these data to energy spectra. The calculated data were obtained using two-dimensional discrete ordinates radiation transport methods in a complex calculational network that takes into account the energy-angle dependence of the D-T neutrons and the nonphysical anomalies of the S/sub n/ method

  8. Annotated references on shielding experiment and calculation of high energy particles

    International Nuclear Information System (INIS)

    Hirayama, H.; Ban, S.; Nakamura, T.

    1990-12-01

    The literature on shielding experiment and calculation of high energy particles above 20 MeV has been surveyed. The survey covers thirteen journals, from 1965 up to 1989. For each paper, applicable information is listed on type and energy of the projectile, the accelerator used, composition and thickness of the target and shielding materials, shielding geometry, the experimental and calculational methods, and the quantities obtained. The references on shielding experiment and on shielding calculation are accessed through two indices which list the projectile-target and shielding material combination, shielding geometry and the projectile energy range. The literature on neutron, photon and hadron production from thick target bombarded by charged particles has been surveyed mainly from 1984 as a complement of the previous work. (author)

  9. The conditions for total reflection of low-energy atoms from crystal surfaces

    International Nuclear Information System (INIS)

    Hou, M.; Robinson, M.T.

    1978-01-01

    The critical angles for the total reflection of low-energy particles from Cu rows and (001) planes have been investigated, using the binary collision approximation computer simulation code MARLOWE Breakthrough angles were evaluated for H, N, Ne, Ar, Cu, Xe, and Au in the energy range from 0.1 to 7.5 keV. In both the axial and the planar cases, recoiling of the target atoms lowers the energy barrier which the target surface presents to the heavy projectiles. Consequently, the breakthrough angles are reduced for heavy projectiles below the values expected either from observations on light projectiles or from analytical channeling theory. (orig.) [de

  10. Total cross section for hadron production by e+e- annihilation at PETRA energies

    International Nuclear Information System (INIS)

    Bartel, W.; Canzler, T.; Cords, D.; Dittmann, P.; Eichler, R.; Felst, R.; Godermann, E.; Haidt, D.; Kawabata, S.; Krehbiel, H.

    1979-10-01

    The cross section for the process e + e - → multihadrons has been measured at the highest PETRA energies. We measure R (the total cross-section in units of the point-like e + e - → μ + μ - cross-section) to be 2.9 +- 0.7, 4.0 +- 0.5, 4.6 +- 0.4 and 4.2 +- 0.6 at √s of 22, 27.7, 30 and 31.6 GeV respectively. The observed average multiplicity, together with existing low energy data, indicate a rapid increase in multiplicity with increasing energy. (orig.)

  11. Activities Contributing to Total Energy Expenditure in the United States: Results from the NHAPS Study

    Directory of Open Access Journals (Sweden)

    Block Gladys

    2004-02-01

    Full Text Available Abstract Background Physical activity is increasingly recognized as an important factor influencing health and disease status. Total energy expenditure, both low-intensity and high-intensity, contributes to maintenance of healthy body weight. This paper presents the results of a quantitative approach to determining the activities that contribute to total energy expenditure in the United States. Methods Data from the National Human Activity Pattern Survey (NHAPS were used. In 1992–1994 the NHAPS sampled 4,185 females and 3,330 males, aged 18 years and over, weighted to be representative of the 48 contiguous United States. A detailed report of each activity performed in the previous 24 hours was obtained. A score was created for each activity, by multiplying duration and intensity for each individual and summing across individuals. This score was then used to rank each activity according to its contribution to total population energy expenditure, for the total sample and separately for each gender, race, age, region, and season. Results This analysis reveals our society to be primarily sedentary; leisure time physical activity contributed only approximately 5% of the population's total energy expenditure. Not counting sleeping, the largest contributor to energy expenditure was "Driving a car", followed by "Office work" and "Watching TV". Household activities accounted for 20.1% and 33.3% of energy expenditure for males and females respectively. Conclusion The information presented in this paper may be useful in identifying common activities that could be appropriate targets for behavioral interventions to increase physical activity.

  12. Dose calculation methods in photon beam therapy using energy deposition kernels

    International Nuclear Information System (INIS)

    Ahnesjoe, A.

    1991-01-01

    The problem of calculating accurate dose distributions in treatment planning of megavoltage photon radiation therapy has been studied. New dose calculation algorithms using energy deposition kernels have been developed. The kernels describe the transfer of energy by secondary particles from a primary photon interaction site to its surroundings. Monte Carlo simulations of particle transport have been used for derivation of kernels for primary photon energies form 0.1 MeV to 50 MeV. The trade off between accuracy and calculational speed has been addressed by the development of two algorithms; one point oriented with low computional overhead for interactive use and one for fast and accurate calculation of dose distributions in a 3-dimensional lattice. The latter algorithm models secondary particle transport in heterogeneous tissue by scaling energy deposition kernels with the electron density of the tissue. The accuracy of the methods has been tested using full Monte Carlo simulations for different geometries, and found to be superior to conventional algorithms based on scaling of broad beam dose distributions. Methods have also been developed for characterization of clinical photon beams in entities appropriate for kernel based calculation models. By approximating the spectrum as laterally invariant, an effective spectrum and dose distribution for contaminating charge particles are derived form depth dose distributions measured in water, using analytical constraints. The spectrum is used to calculate kernels by superposition of monoenergetic kernels. The lateral energy fluence distribution is determined by deconvolving measured lateral dose distributions by a corresponding pencil beam kernel. Dose distributions for contaminating photons are described using two different methods, one for estimation of the dose outside of the collimated beam, and the other for calibration of output factors derived from kernel based dose calculations. (au)

  13. Calculating economy-wide energy intensity decline rate: The role of sectoral output and energy shares

    International Nuclear Information System (INIS)

    Baksi, Soham; Green, Chris

    2007-01-01

    We specify formulas for computing the rate of decline in economy-wide energy intensity by aggregating its two determinants-technical efficiency improvements in the various sectors of the economy, and shifts in economic activity among these sectors. The formulas incorporate the interdependence between sectoral shares, and establish a one-to-one relation between sectoral output and energy shares. This helps to eliminate future energy intensity decline scenarios which involve implausible values of either sectoral share. An illustrative application of the formulas is provided, using within-sector efficiency improvement estimates suggested by Lightfoot-Green and Harvey

  14. Analytic calculation of depolarization due to large energy spread in high-energy electron storage rings

    International Nuclear Information System (INIS)

    Buon, J.

    1989-08-01

    A new semiclassical and stochastic model of spin diffusion is used to obtain numerical predictions for depolarization enhancement due to beam energy spread. It confirms the results of previous models for the synchrotron sidebands of spin resonances. A satisfactory agreement is obtained with the width of a synchrotron satellite observed at SPEAR. For HERA, TRISTAN, and LEP at Z 0 energy, the depolarization enhancement is of the order of a few units and increases very rapidly with the energy spread. Large reduction of polarization degree is expected in these rings

  15. THREE-PHASE ENERGY SUPPLY SYSTEMS SIMULATION FOR THE TOTAL POWER LOSSES COMPONENTS ASSESSMENT

    Directory of Open Access Journals (Sweden)

    D.V. Tugay

    2016-09-01

    Full Text Available Purpose. The goal is to optimize a structure of Matlab-model of the three-phase energy supply system with power active filter. The mathematical model that describes the energy supply system modes of operation which contains additional losses is proposed. Methodology. We have applied concepts of the electrical circuits theory, mathematical modeling elements based on linear algebra and vector calculus, mathematical simulation in Matlab package. Results. We have developed two models of three-phase energy supply system. The first one is based on a vector representation, and the second one on the matrix representation of energy processes. Using these models we have solved the problem of maintaining unchanged the average useful power for 279 cases of energy supply system modes of operation. Originality. We have developed methods of mathematical analysis of a three-phase energy supply systems with polyharmonic voltages and currents in the symmetric and asymmetric modes. Practical value. We have created Matlab-model of a three-phase energy supply system with automated calculation of a correction factor. It allows reducing more than one order the time for energy processes elucidation in multiphase systems.

  16. Some Environmental and Economic Aspects of Energy Saving Measures in Houses. An estimation model for total energy consumption and emissions to air from the Norwegian dwelling stock, and a life cycle assessment method for energy saving measures in houses

    Energy Technology Data Exchange (ETDEWEB)

    Myhre, L

    1995-12-01

    Motivated by the need to reduce the total energy consumption and the environmental load from society, this doctoral thesis discusses energy conservation measures on existing houses. Alternative additional thermal insulation measures are assessed using an interdisciplinary life cycle approach. The first task is to develop an interdisciplinary assessment method for building improvement measures, taking account of energy consumption, resource consumption, emissions to air of environmentally harmful gases, and economic costs during the entire life cycle of the building. The second task is to develop an estimation model for the total energy consumption and emissions to air of environmentally harmful gases from the dwelling stock of Norway. Finally, the third task is to assess the total energy saving potential and the total environmental benefits of energy saving measures in houses on a national level, including only life cycle analyses of additional thermal insulation measures on single houses. Chap 2 describes the dwelling stock in Norway. Chaps 3 and 4 present an estimation model for total energy consumption and emissions to air from the dwelling stock, and calculations using the model. Chaps 5 and 6 propose and use a calculation method for the assessment of additional thermal insulation measures, using a ``cradle-to-grave`` approach. Since hydroelectric power is the main energy source in this sector in Norway, estimated payback periods for emissions to air are long. But hydroelectric power saved in this sector may be used to obtain reduction in fossil fuel use in other sectors as discussed in Chap 7. Some of the topics discussed are further elaborated on in appendices. 107 refs., 39 figs, 88 tabs.

  17. Atomic structure calculation of energy levels and oscillator strengths in Ti ion, 2

    International Nuclear Information System (INIS)

    Ishii, Keishi

    1983-10-01

    Energy levels and oscillator strengths are calculated for 3s-3p and 3p-3d transition arrays in Ti X, isoelectronic to Al I. The energy levels are obtained by the Slater-Condon theory of atomic structure, including explicitly the strong configuration interactions. The results are presented both in numerical tables and in diagrams. In the tables, the observed data are included for comparison, where available. The calculated weighted oscillator strengths (gf-value) are also displayed in figures, where the weighted oscillator strengths are plotted as a function of wavelength. (author)

  18. Calculation of the fifth atomic energy research dynamic benchmark with APROS

    International Nuclear Information System (INIS)

    Puska Eija Karita; Kontio Harii

    1998-01-01

    The band-out presents the model used for calculation of the fifth atomic energy research dynamic benchmark with APROS code. In the calculation of the fifth atomic energy research dynamic benchmark the three-dimensional neutronics model of APROS was used. The core was divided axially into 20 nodes according to the specifications of the benchmark and each six identical fuel assemblies were placed into one one-dimensional thermal hydraulic channel. The five-equation thermal hydraulic model was used in the benchmark. The plant process and automation was described with a generic WWER-440 plant model created by IVO Power Engineering Ltd. - Finland. (Author)

  19. Changes in Energy Cost and Total External Work of Muscles in Elite Race Walkers Walking at Different Speeds

    Directory of Open Access Journals (Sweden)

    Chwała Wiesław

    2014-12-01

    Full Text Available The aim of the study was to assess energy cost and total external work (total energy depending on the speed of race walking. Another objective was to determine the contribution of external work to total energy cost of walking at technical, threshold and racing speed in elite competitive race walkers.

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

    DEFF Research Database (Denmark)

    Duer, Karsten

    1998-01-01

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

  1. Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density

    International Nuclear Information System (INIS)

    Palmer, B.J.

    1994-01-01

    A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values

  2. Development of continuous energy Monte Carlo burn-up calculation code MVP-BURN

    International Nuclear Information System (INIS)

    Okumura, Keisuke; Nakagawa, Masayuki; Sasaki, Makoto

    2001-01-01

    Burn-up calculations based on the continuous energy Monte Carlo method became possible by development of MVP-BURN. To confirm the reliably of MVP-BURN, it was applied to the two numerical benchmark problems; cell burn-up calculations for High Conversion LWR lattice and BWR lattice with burnable poison rods. Major burn-up parameters have shown good agreements with the results obtained by a deterministic code (SRAC95). Furthermore, spent fuel composition calculated by MVP-BURN was compared with measured one. Atomic number densities of major actinides at 34 GWd/t could be predicted within 10% accuracy. (author)

  3. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    International Nuclear Information System (INIS)

    Rescigno, T.N.

    1991-01-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

  4. 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.

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

    International Nuclear Information System (INIS)

    Shamim, Md; Harbola, Manoj K

    2010-01-01

    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.

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

    International Nuclear Information System (INIS)

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

    1996-01-01

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

  7. Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering

    Energy Technology Data Exchange (ETDEWEB)

    Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)

    2010-01-01

    In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.

  8. 76 FR 34270 - Federal-State Extended Benefits Program-Methodology for Calculating “on” or “off” Total...

    Science.gov (United States)

    2011-06-13

    ... requirement. The Department plans to promulgate regulations about this methodology in the near future. In the...--Methodology for Calculating ``on'' or ``off'' Total Unemployment Rate Indicators for Purposes of Determining..., Labor. ACTION: Notice. SUMMARY: UIPL 16-11 informs states of the methodology used to calculate the ``on...

  9. Parameterization of α-nucleus total reaction cross section at intermediate energies

    International Nuclear Information System (INIS)

    Alvi, M A; Abdulmomen, M A

    2008-01-01

    Applying a Coulomb correction factor to the Glauber model we have derived a closed expression for α-nucleus total reaction cross section, σ R . Under the approximation of rigid projectile model, the elastic S-matrix element S el (b) is evaluated from the phenomenological N-α amplitude and a Gaussian fit to the Helm's model form factor. Excellent agreements with the experimental data have been achieved by performing two-parameter fits to the α-nucleus σ R data in the energy range about 75 to 193 MeV. One of the parameters was found to be energy independent while the other, as expected, shows the energy dependence similar to that of N-α total cross section.

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

    International Nuclear Information System (INIS)

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

    2010-06-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-06-15

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

  12. Calculation of Energy Band Diagram of a Photoelectrochemical Water Splitting Cell

    OpenAIRE

    Cendula, P.; Tilley, S. D.; Gimenez, S.; Schmid, M.; Bisquert, J.; Graetzel, M.; Schumacher, J. O.

    2014-01-01

    A physical model is presented for a semiconductor electrode of a photoelectrochemical (PEC) cell, accounting for the potential drop in the Helmholtz layer. Hence both band edge pinning and unpinning are naturally included in our description. The model is based on the continuity equations for charge carriers and direct charge transfer from the energy bands to the electrolyte. A quantitative calculation of the position of the energy bands and the variation of the quasi-Fermi levels in the semic...

  13. The calculation of the contributions to low energy e+H2 scattering from sigma u+ and pion u symmetries using the Kohn variational method

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Baker, D.J.; Plummer, M.

    1990-01-01

    Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson

  14. The calculation of the contributions to low energy e+H2 scattering from sigma u+ and Pion u symmetries using the Kohn variational method

    Science.gov (United States)

    Armour, E. A. G.; Baker, D. J.; Plummer, M.

    1990-01-01

    Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.

  15. Total electron scattering cross section from pyridine molecules in the energy range 10-1000 eV

    Science.gov (United States)

    Dubuis, A. Traoré; Costa, F.; da Silva, F. Ferreira; Limão-Vieira, P.; Oller, J. C.; Blanco, F.; García, G.

    2018-05-01

    We report on experimental total electron scattering cross-section (TCS) from pyridine (C5H5N) for incident electron energies between 10 and 1000 eV, with experimental uncertainties within 5-10%, as measured with a double electrostatic analyser apparatus. The experimental results are compared with our theoretical calculations performed within the independent atom model complemented with a screening corrected additivity rule (IAM-SCAR) procedure which has been updated by including interference effects. A good level of agreement is found between both data sources within the experimental uncertainties. The present TCS results for electron impact energy under study contribute, together with other scattering data available in the literature, to achieve a consistent set of cross section data for modelling purposes.

  16. Calculation of W for low energy electrons in tissue-equivalent gas. [<10 keV

    Energy Technology Data Exchange (ETDEWEB)

    Dayashankar, [Bhabha Atomic Research Centre, Bombay (India). Div. of Radiation Protection

    1977-11-01

    The mean energy expended per ion pair formed (W-value) in the tissue-equivalent gas for incident electrons of energy up to 10 keV has been calculated in the continuous slowing-down approximation. The effect of secondary and tertiary electrons has been considered by utilizing recent measurements of Opal et al., (1971, J. Chem. Phys., 55,4100) on the energy spectra of low-energy secondary electrons and the Mott formula for the spectra of high-energy secondaries. The results, which are provisional in nature due to the limitations on the accuracy of the input cross-section data and the neglect of the discrete nature of energy loss process, are compared with the available measurements.

  17. Calculations of the Total Number of Electrons Along a Ray Path Extending from the Transmitter to the Receiver

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Ionospheric Total Electron Content (TEC) is the total number of electrons in a column of unit cross section extending from the transmitter to the receiver. TEC is...

  18. Embodied energy use in China's infrastructure investment from 1992 to 2007: calculation and policy implications.

    Science.gov (United States)

    Liu, Hongtao; Xi, Youmin; Ren, Bingqun; Zhou, Heng

    2012-01-01

    Infrastructure has become an important topic in a variety of areas of the policy debate, including energy saving and climate change. In this paper, we use an energy input-output model to evaluate the amounts of China's embodied energy use in infrastructure investment from 1992 to 2007. We also use the structure decomposition model to analyze the factors impacting the embodied energy use in infrastructure investment for the same time period. The results show that embodied energy use in infrastructure investment accounted for a significant proportion of China's total energy use with an increasing trend and reflect that improper infrastructure investment represents inefficient use of energy and other resources. Some quantitative information is provided for further determining the low carbon development potentials of China's economy.

  19. Experiment calculated ascertainment of factors affecting the energy release in IGR reactor core

    International Nuclear Information System (INIS)

    Kurpesheva, A.M.; Zhotabayev, Zh.R.

    2006-01-01

    Full text: At present energy supply resources problem is important. Nuclear reactors can, of course, solve this problem, but at the same time there is another issue, concerning safety exploitation of nuclear reactors. That is why, for the last seven years, such experiments as 'Investigation of the processes, conducting severe accidents with core melting' are being carried out at our IGR (impulse graphite reactor) reactor. Leaving out other difficulties of such experiments, it is necessary to notice, that such experiments require more accurate IGR core energy release calculations. The final aim of the present research is verification and correction of the existing method or creation of new method of IGR core energy release calculation. IGR reactor is unique and there is no the same reactor in the world. Therefore, application of the other research reactor methods here is quite useful. This work is based on evaluation of factors affecting core energy release (physical weight of experimental device, different configuration of reactor core, i.e. location of absorbers, initial temperature of core, etc), as well as interference of absorbers group. As it is known, energy release is a value of integral reactor power. During experiments with rays, Reactor power depends on currents of ion production chambers (IPC), located round the core. It is worth to notice that each ion production chamber (IPC) in the same start-up has its own ratio coefficient between IPC current and reactor present power. This task is complicated due to 'IPC current - reactor power' ratio coefficients, that change continuously, probably, because of new loading of experimental facility and different position of control rods. That is why, in order to try about reactor power, before every start-up, we have to re-determine the 'IPC current - reactor power' ratio coefficients for each ion production chamber (IPC). Therefore, the present work will investigate the behavior of ratio coefficient within the

  20. Prediction equation for estimating total daily energy requirements of special operations personnel.

    Science.gov (United States)

    Barringer, N D; Pasiakos, S M; McClung, H L; Crombie, A P; Margolis, L M

    2018-01-01

    Special Operations Forces (SOF) engage in a variety of military tasks with many producing high energy expenditures, leading to undesired energy deficits and loss of body mass. Therefore, the ability to accurately estimate daily energy requirements would be useful for accurate logistical planning. Generate a predictive equation estimating energy requirements of SOF. Retrospective analysis of data collected from SOF personnel engaged in 12 different SOF training scenarios. Energy expenditure and total body water were determined using the doubly-labeled water technique. Physical activity level was determined as daily energy expenditure divided by resting metabolic rate. Physical activity level was broken into quartiles (0 = mission prep, 1 = common warrior tasks, 2 = battle drills, 3 = specialized intense activity) to generate a physical activity factor (PAF). Regression analysis was used to construct two predictive equations (Model A; body mass and PAF, Model B; fat-free mass and PAF) estimating daily energy expenditures. Average measured energy expenditure during SOF training was 4468 (range: 3700 to 6300) Kcal·d- 1 . Regression analysis revealed that physical activity level ( r  = 0.91; P  plan appropriate feeding regimens to meet SOF nutritional requirements across their mission profile.

  1. Continuous Energy, Multi-Dimensional Transport Calculations for Problem Dependent Resonance Self-Shielding

    International Nuclear Information System (INIS)

    Downar, T.

    2009-01-01

    The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multi-dimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multidimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. Specifically, the methods here utilize the existing continuous energy SCALE5 module, CENTRM, and the multi-dimensional discrete ordinates solver, NEWT to develop a new code, CENTRM( ) NEWT. The work here addresses specific theoretical limitations in existing CENTRM resonance treatment, as well as investigates advanced numerical and parallel computing algorithms for CENTRM and NEWT in order to reduce the computational burden. The result of the work here will be a new computer code capable of performing problem dependent self-shielding analysis for both existing and proposed GENIV fuel designs. The objective of the work was to have an immediate impact on the safety analysis of existing reactors through improvements in the calculation of fuel temperature effects, as well as on the analysis of more sophisticated GENIV/NGNP systems through improvements in the depletion/transmutation of actinides for Advanced Fuel Cycle Initiatives.

  2. Calculation of the energy of explosives with a partial reaction model. Comparison with cylinder test data

    Energy Technology Data Exchange (ETDEWEB)

    Sanchidrian, Jose A.; Lopez, Lina M. [Universidad Politecnica de Madrid - E.T.S.I. Minas, Rios Rosas 21, E-28003 Madrid (Spain)

    2006-02-15

    The energy delivered by explosives is described by means of the useful expansion work along the isentrope of the detonation products. A thermodynamic code (W-DETCOM) is used, in which a partial reaction model has been implemented. In this model, the reacted fraction of the explosive in the detonation state is used as a fitting factor so that the calculated detonation velocity meets the experimental value. Calculations based on such a model have been carried out for a number of commercial explosives of ANFO and emulsion types. The BKW (Becker-Kistiakowsky-Wilson) equation of state is used for the detonation gases with the Sandia parameter set (BKWS). The energy delivered in the expansion (useful work) is calculated, and the values obtained are compared with the Gurney energies from cylinder test data at various expansion ratios. The expansion work values obtained are much more realistic than those from an ideal detonation calculation and, in most cases, the values predicted by the calculation are in good agreement with the experimental ones. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  3. Evaluation of the HTTR criticality and burnup calculations with continuous-energy and multigroup cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Chiang, Min-Han; Wang, Jui-Yu [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Sheu, Rong-Jiun, E-mail: rjsheu@mx.nthu.edu.tw [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Department of Engineering System and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Liu, Yen-Wan Hsueh [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Department of Engineering System and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China)

    2014-05-01

    The High Temperature Engineering Test Reactor (HTTR) in Japan is a helium-cooled graphite-moderated reactor designed and operated for the future development of high-temperature gas-cooled reactors. Two detailed full-core models of HTTR have been established by using SCALE6 and MCNP5/X, respectively, to study its neutronic properties. Several benchmark problems were repeated first to validate the calculation models. Careful code-to-code comparisons were made to ensure that two calculation models are both correct and equivalent. Compared with experimental data, the two models show a consistent bias of approximately 20–30 mk overestimation in effective multiplication factor for a wide range of core states. Most of the bias could be related to the ENDF/B-VII.0 cross-section library or incomplete modeling of impurities in graphite. After that, a series of systematic analyses was performed to investigate the effects of cross sections on the HTTR criticality and burnup calculations, with special interest in the comparison between continuous-energy and multigroup results. Multigroup calculations in this study were carried out in 238-group structure and adopted the SCALE double-heterogeneity treatment for resonance self-shielding. The results show that multigroup calculations tend to underestimate the system eigenvalue by a constant amount of ∼5 mk compared to their continuous-energy counterparts. Further sensitivity studies suggest the differences between multigroup and continuous-energy results appear to be temperature independent and also insensitive to burnup effects.

  4. Evaluation of the HTTR criticality and burnup calculations with continuous-energy and multigroup cross sections

    International Nuclear Information System (INIS)

    Chiang, Min-Han; Wang, Jui-Yu; Sheu, Rong-Jiun; Liu, Yen-Wan Hsueh

    2014-01-01

    The High Temperature Engineering Test Reactor (HTTR) in Japan is a helium-cooled graphite-moderated reactor designed and operated for the future development of high-temperature gas-cooled reactors. Two detailed full-core models of HTTR have been established by using SCALE6 and MCNP5/X, respectively, to study its neutronic properties. Several benchmark problems were repeated first to validate the calculation models. Careful code-to-code comparisons were made to ensure that two calculation models are both correct and equivalent. Compared with experimental data, the two models show a consistent bias of approximately 20–30 mk overestimation in effective multiplication factor for a wide range of core states. Most of the bias could be related to the ENDF/B-VII.0 cross-section library or incomplete modeling of impurities in graphite. After that, a series of systematic analyses was performed to investigate the effects of cross sections on the HTTR criticality and burnup calculations, with special interest in the comparison between continuous-energy and multigroup results. Multigroup calculations in this study were carried out in 238-group structure and adopted the SCALE double-heterogeneity treatment for resonance self-shielding. The results show that multigroup calculations tend to underestimate the system eigenvalue by a constant amount of ∼5 mk compared to their continuous-energy counterparts. Further sensitivity studies suggest the differences between multigroup and continuous-energy results appear to be temperature independent and also insensitive to burnup effects

  5. Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

    International Nuclear Information System (INIS)

    Redon, N.; Meyer, J.; Meyer, M.

    1989-01-01

    An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei

  6. Development of load calculation techniques on screw and screw press energy consumption

    OpenAIRE

    Татарьянц, Максим Сергеевич; Завинский, Сергей Иванович; Трошин, Алексей Георгиевич

    2015-01-01

    The process of pressing of wood chips in screw machines is researched. It is defined processes taking place in different parts of the screw, formulas allowing to calculate the loads acting on the screw flights, as well as to determine the power required for compression. The unit costs of energy consumption and raw materials in the degree of heat pressing are determined

  7. A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

    Science.gov (United States)

    Vargas, Francisco M.

    2014-01-01

    The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

  8. Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Pitzner-Frydendahl, Henrik Frank; Buse, Mogens

    2015-01-01

    methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared...

  9. Calculation of the effective D-d neutron energy distribution incident on a cylindrical shell sample

    International Nuclear Information System (INIS)

    Gotoh, Hiroshi

    1977-07-01

    A method is proposed to calculate the effective energy distribution of neutrons incident on a cylindrical shell sample placed perpendicularly to the direction of the deuteron beam bombarding a deuterium metal target. The Monte Carlo method is used and the Fortran program is contained. (auth.)

  10. Marginal cost calculation of energy production in hydro thermoelectric systems considering the transmission system

    International Nuclear Information System (INIS)

    Pereira, M.V.F.; Gorenstin, B.G.; Alvarenga Filho, S.

    1989-01-01

    The alternatives for calculation of energy marginal cost in hydroelectric systems, considering the transmission one, was analysed, including fundamental concepts; generation/transmission systems, represented by linear power flow model; production marginal costs in hydrothermal systems and computation aspects. (C.G.C.). 11 refs, 5 figs

  11. The calculation of the optical gap energy of ZnXO (X = Bi, Sn and Fe

    Directory of Open Access Journals (Sweden)

    Benramache Said

    2016-01-01

    Full Text Available In this paper, a new mathematical model has been developed to calculate the optical properties of nano materials a function of their size and structure. ZnO has good characterizatics in optical, electrical, and structural crystallisation; We will demonstrate that the direct optical gap energy of ZnO films grown by US and SP spray deposition can be calculated by investigating the correlation between solution molarity, doping levels of doped films and their Urbache energy. A simulation model has been developed to calculate the optical band gap energy of undoped and Bi, Sn and Fe doped ZnO thin films. The measurements by thus proposed models are in agreement with experimental data, with high correlation coefficients in the range 0.94-0.99. The maximum calculated enhancement of the optical gap energy of Sn doped ZnO thin films is always higher than the enhancement attainable with an Fe doped film, where the minimum error was found for Bi and Sn doped ZnO thin films to be 2,345 and 3,072%, respectively. The decrease in the relative errors from undoped to doped films can be explained by the good optical properties which can be observed in the fewer number of defects as well as less disorder.

  12. A Novel Energy Yields Calculation Method for Irregular Wind Farm Layout

    DEFF Research Database (Denmark)

    Hou, Peng; Hu, Weihao; Soltani, Mohsen

    2015-01-01

    Due to the increasing size of offshore wind farm, the impact of the wake effect on energy yields become more and more evident. The Seafloor topography would limit the layout of the wind farm so that irregular layout is usually adopted inlarge scale offshore wind farm. However, the calculation...

  13. 5 CFR 591.220 - How does OPM calculate energy utility cost indexes?

    Science.gov (United States)

    2010-01-01

    ... cost indexes? 591.220 Section 591.220 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE REGULATIONS ALLOWANCES AND DIFFERENTIALS Cost-of-Living Allowance and Post Differential-Nonforeign Areas Cost-Of-Living Allowances § 591.220 How does OPM calculate energy utility cost indexes? (a) OPM...

  14. Code package for calculation of damage effects of medium-energy protons in metal targets

    International Nuclear Information System (INIS)

    Coulter, C.A.

    1976-12-01

    A program package was developed to calculate radiation damage effects produced in a metal target by protons in the 100-MeV to 3.5-GeV energy range. A detailed description is given of the control cards and data cards required to use the code package

  15. Total Factor Productivity and Energy Intensity in Indian Manufacturing: A Cross-Sectional Study

    Directory of Open Access Journals (Sweden)

    Santosh Kumar Sahu

    2011-01-01

    Full Text Available The objective of the paper is to estimate the transcendental logarithmic production function and further study the determinants of total factor productivity (TFP of Indian manufacturing industries. The estimation of TFP is based on four inputs model, where apart from labour and capital, material and energy are the other two inputs. The findings of the paper suggest that labour and material inputs play major role as compared to the capital and energy input. Age of the firm, ownership, energy intensity, embodied and disembodied technology imports, research and development and exports were considered as the possible determinants of the TFP in the second stage regression. The finding of the estimates suggest that age of the firm, export intensity and disembodied technology import are positively related to the TFP, where ownership, energy intensity, embodied technology import and R&D intensity are negatively related to the TFP of the firms for Indian manufacturing.

  16. Forward elastic scattering and total cross-section at very high energies

    International Nuclear Information System (INIS)

    Castaldi, R.

    1985-01-01

    The successful cooling technique of antiproton beams at CERN has recently allowed the acceleration of proton and antiproton bunches simultaneously circulating in opposite directions in the SPS. Hadron-hadron collisions could so be produced at a centre-of-mass energy one order of magnitude higher than previously available, thus opening a new wide range of energies to experimentation. This technique also made it possible to replace one of the two proton beams in the ISR by a beam of antiprotons, allowing a direct precise comparison, by the same detectors, of pp and anti pp processes at the same energies. The recent results are summarized of the forward elastic scattering and total cross-section in this new energy domain. (Mori, K.)

  17. User guide - COE calculation tool for wave energy converters. Draft version 1

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Chozas, J.; Kofoed, J.P. [Aalborg Univ., Aalborg (Denmark); Helstrup Jensen, N.E. [Energinet.dk, Fredericia (Denmark)

    2013-08-15

    Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC's economic feasibility in a range of locations, while scaling WEC's features to the selected site. (Author)

  18. Practical methodologies for the calculation of capacity in electricity markets for wind energy

    International Nuclear Information System (INIS)

    Botero B, Sergio; Giraldo V, Luis Alfonso; Isaza C, Felipe

    2008-01-01

    Determining the real capacity of the generators in a power market is an essential task in order to estimate the actual system reliability, and to estimate the reward for generators due to their capacity in the firm energy market. In the wind power case, which is an intermittent resource, several methodologies have been proposed to estimate the capacity of a wind power emplacement, not only for planning but also for firm energy remuneration purposes. This paper presents some methodologies that have been proposed or implemented around the world in order to calculate the capacity of this energy resource.

  19. A calculation program for harvesting and transportation costs of energy wood; Energiapuun korjuun ja kuljetuksen kustannuslaskentaohjelmisto

    Energy Technology Data Exchange (ETDEWEB)

    Kuitto, P.J.

    1996-12-31

    VTT Energy is compiling a large and versatile calculation program for harvesting and transportation costs of energy wood. The work has been designed and will be carried out in cooperation with Metsaeteho and Finntech Ltd. The program has been realised in Windows surroundings using SQLWindows graphical database application development system, using the SQLBase relational database management system. The objective of the research is to intensify and create new possibilities for comparison of the utilization costs and the profitability of integrated energy wood production chains with each other inside the chains

  20. A calculation program for harvesting and transportation costs of energy wood; Energiapuun korjuun ja kuljetuksen kustannuslaskentaohjelmisto

    Energy Technology Data Exchange (ETDEWEB)

    Kuitto, P J

    1997-12-31

    VTT Energy is compiling a large and versatile calculation program for harvesting and transportation costs of energy wood. The work has been designed and will be carried out in cooperation with Metsaeteho and Finntech Ltd. The program has been realised in Windows surroundings using SQLWindows graphical database application development system, using the SQLBase relational database management system. The objective of the research is to intensify and create new possibilities for comparison of the utilization costs and the profitability of integrated energy wood production chains with each other inside the chains

  1. Neutron quality parameters versus energy below 4 MeV from microdosimetric calculations

    International Nuclear Information System (INIS)

    Stinchcomb, T.G.; Borak, T.B.

    1983-01-01

    Charged-particle production by neutrons and the resulting energy-deposition spectra in micron-sized spheres of tissue of varying diameters were calculated from thermal energies to 4 MeV. These data were used to obtain dose-average values of several quality-indicating parameters as functions of neutron energy and of tissue sphere diameter. The contrast among the parameters is shown and discussed. Applications are made to two neutron spectra, one a fission spectrum in air and the other a moderated spectrum at the center of an irradiated cube of water

  2. Extended calculations of energies, transition rates, and lifetimes for F-like Kr XXVIII

    Science.gov (United States)

    Zhang, C. Y.; Si, R.; Yao, K.; Gu, M. F.; Wang, K.; Chen, C. Y.

    2018-02-01

    The excitation energies, lifetimes, wavelengths and E1, E2, M1 and M2 transition rates for the lowest 389 levels of the 2l7, 2l63l‧, 2l64l‧, and 2l65l‧ configurations from second-order many-body perturbation theory (MBPT) calculations, and the results for the lowest 200 states of the 2l7, 2l63l‧, and 2l64l‧ configurations from multi-configuration Dirac-Hartree-Fock (MCDHF) calculations in F-like Kr XXVIII are presented in this work. The relative differences between our two sets of level energies are mostly within 0.005% for the lowest 200 levels. Comparisons are made with experimental and other available theoretical results to assess the reliability and accuracy of the present calculations. We believe them to be the most complete and accurate results for Kr XXVIII at present.

  3. Total integrated energy system (TIES) feasibility analysis for the downtown redevelopment project, Pasadena, California

    Energy Technology Data Exchange (ETDEWEB)

    None

    1977-04-01

    The purpose of this study is to determine the most desirable method of serving the energy needs of a commercial development to be constructed in Pasadena, California. The factors that determine maximum desirability consist of the following: (1) maximum economic benefit to the energy user and to the surrounding community; (2) minimum usage of energy by both the energy user and the surrounding community; and (3) minimum introduction of pollutants into the community. The methods studied were the Total Integrated Energy System (TIES) concept in several configurations. The TIES concept differs from the ''total energy concept'' in the respect that the electric power output of the local power generation plant goes into the utility company distribution grid, rather than to the user. The user is served power from the grid, as with a conventional system, but also receives heating and cooling media produced from power generation by-product heat from the TIES plant. The effect of this concept is that a very large source-sink for electric energy is provided by the utility company grid. This, in turn, permits the plant to operate in response to instantaneous thermal demand, rather than instantaneous power demand. No auxiliary firing is ever required. No waste of unneeded by-product energy to atmosphere ever occurs. Balance is achieved by either delivering excess power into the grid or by withdrawing power production deficiency from the grid. Near-optimum efficiency is achieved during all operating conditions. There is no need whatsoever for the power-generating plant to be sized to meet the power demand, since it seldom, if ever, tracks the power demand. Sizing of the electric generation is solely a function of economics and the demand for waste heat.

  4. The calculation of energy storage flywheels of fiber composites with electric energy converter

    Energy Technology Data Exchange (ETDEWEB)

    Canders, W R

    1982-01-01

    The computation and the design of energy storage flywheels with electromechanical energy converters are considered in the present study. The most important stress parameters for flywheels of unidirectional laminate are determined, and criteria for the dimensioning of the flywheel are presented, taking into account centrifugal and compressive stresses. The required high speed of the flywheel is the dominating factor, which has to be considered also in the design of the driving engine for the storage device. The computation of the design characteristics of an outside-rotor motor with permanent-magnet excitation as an integral component of the storage device is discussed. The significance of the obtained results is illustrated with the aid of design examples and an application example in the area of vehicular technology.

  5. Monte Carlo calculation of the energy deposited in the KASCADE GRANDE detectors

    International Nuclear Information System (INIS)

    Mihai, Constantin

    2004-01-01

    The energy deposited by protons, electrons and positrons in the KASCADE GRANDE detectors is calculated with a simple and fast Monte Carlo method. The KASCADE GRANDE experiment (Forschungszentrum Karlsruhe, Germany), based on an array of plastic scintillation detectors, has the aim to study the energy spectrum of the primary cosmic rays around and above the 'knee' region of the spectrum. The reconstruction of the primary spectrum is achieved by comparing the data collected by the detectors with simulations of the development of the extensive air shower initiated by the primary particle combined with detailed simulations of the detector response. The simulation of the air shower development is carried out with the CORSIKA Monte Carlo code. The output file produced by CORSIKA is further processed with a program that estimates the energy deposited in the detectors by the particles of the shower. The standard method to calculate the energy deposit in the detectors is based on the Geant package from the CERN library. A new method that calculates the energy deposit by fitting the Geant based distributions with simpler functions is proposed in this work. In comparison with the method based on the Geant package this method is substantially faster. The time saving is important because the number of particles involved is large. (author)

  6. Developing a Decision Support Tool for Waste to Energy Calculations Using Energy Return on Investment

    Science.gov (United States)

    2016-12-01

    began with. There are multiple methods to accomplish this process, from the standard V- models to complex waterfall methods, but ultimately each...required data and data sources. The team conducted stakeholder analysis and functional decomposition of the requisite model before constructing its...decomposition of the requisite model before constructing its additional module to the tool. This study shows the viability of waste-to-energy technologies to

  7. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    International Nuclear Information System (INIS)

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-01-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  8. Learning Approach on the Ground State Energy Calculation of Helium Atom

    International Nuclear Information System (INIS)

    Shah, Syed Naseem Hussain

    2010-01-01

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  9. Calculation of quantum-mechanical system energy spectra using path integrals

    International Nuclear Information System (INIS)

    Evseev, A.M.; Dmitriev, V.P.

    1977-01-01

    A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

  10. Monte-Carlo calculation of irradiation dose content beyond shielding of high-energy accelerators

    International Nuclear Information System (INIS)

    Mokhov, N.V.; Frolov, V.V.

    1975-01-01

    The MARS programme, designed for calculating the three-dimensional internuclear cascade in defence of the accelerators by the Monte Carlo method, is described. The methods used to reduce the dispersion and the system of semi-empirical formulas made it possible to exceed the parameters of the existing programmes. By means of a synthesis of the results, registered by MARS and HAMLET programmes, the dosage fields for homogeneous and heterogeneous defence were evaluated. The results of the calculated absorbed and equivalent dose behind the barrier, irradiated by a proton beam, having the energy of Esub(o)=1/1000 GeV are exposed. The dependence of the high- and low-energy neutron, proton, pion, kaon, muonium and γ-quantum dosage on the initial energy and thickness, on the material and the composition of the defence is investigated

  11. CRPA calculations for neutrino-nucleus scattering. From very low energies to the quasielastic peak

    International Nuclear Information System (INIS)

    Jachowicz, Natalie; Pandey, Vishvas; Martini, Marco; Gonzalez-Jimenez, Raul; Van Cuyck, Tom; Van Dessel, Nils

    2016-01-01

    We present continuum random phase approximation calculations (CRPA) for neutrino-induced quasielastic scattering off atomic nuclei. The validity of our formalism is checked by a careful confrontation of its results with semi-inclusive double-differential electron scattering data. We pay special attention to excitations in the giant resonance region. The CRPA is well-suited for the description of interactions in this energy range. We aim at providing a uniform description of one-nucleon knockout processes over the whole energy range from threshold to the quasielastic peak. Our calculations point to the fact that low-energy and giant-resonance excitations provide a non-negligible contribution to the interaction strength, especially at forward lepton-scattering angles. (author)

  12. Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

    2017-12-01

    The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

  13. Documentation of Calculation Methodology, Input data, and Infrastructure for the Home Energy Saver Web Site

    Energy Technology Data Exchange (ETDEWEB)

    Pinckard, Margaret J.; Brown, Richard E.; Mills, Evan; Lutz, James D.; Moezzi, Mithra M.; Atkinson, Celina; Bolduc, Chris; Homan, Gregory K.; Coughlin, Katie

    2005-07-13

    The Home Energy Saver (HES, http://HomeEnergySaver.lbl.gov) is an interactive web site designed to help residential consumers make decisions about energy use in their homes. This report describes the underlying methods and data for estimating energy consumption. Using engineering models, the site estimates energy consumption for six major categories (end uses); heating, cooling, water heating, major appliances, lighting, and miscellaneous equipment. The approach taken by the Home Energy Saver is to provide users with initial results based on a minimum of user input, allowing progressively greater control in specifying the characteristics of the house and energy consuming appliances. Outputs include energy consumption (by fuel and end use), energy-related emissions (carbon dioxide), energy bills (total and by fuel and end use), and energy saving recommendations. Real-world electricity tariffs are used for many locations, making the bill estimates even more accurate. Where information about the house is not available from the user, default values are used based on end-use surveys and engineering studies. An extensive body of qualitative decision-support information augments the analytical results.

  14. Utilisation of total solar radiation energy in the photosynthetic production of radish, red beet and bean

    Directory of Open Access Journals (Sweden)

    Wiesław Nowakowski

    2014-01-01

    Full Text Available Utilisation of total solar radiation energy in the photosynthetic production of radish, red beet and bean is expressed as per cent of solar radiation accumulated in the carbon of -the dry mass per 1 cm2 of the assimilation surface area. Utilisation of this energy ranges from 2.6 to 8.4 per cent in radish, from 1.7 to 7.5 per cent in beet and from 1.9 to 4.9 per cent in bean.

  15. Mid-South solar total energy: institutional analysis. Final report, May 1, 1978-December 31, 1979

    Energy Technology Data Exchange (ETDEWEB)

    Powe, R.E.; Carley, C.T.; Forbes, R.E.; Johnson, L.R.; Stiffler, A.K.; Hodge, B.K.; Bouchillon, C.W.

    1979-01-01

    A comprehensive survey was undertaken to determine the current usage of energy by the Mississippi State University, considering electricity and fuel separately. A variety of individual components likely to be employed in total energy systems are then considered in detail, including: solar assisted space heating system, space cooling system design, solar electric system, flat plate solar collector system, central solar receiver, and geothermal heat pump system. Also, algorithms have been developed for the approximate prediction of building heating and cooling loads based on gross parameters such as floor area, type of wall construction, etc. System considerations and evaluation are then presented. (LEW)

  16. Energy loss, range and fluence distributions, total reaction and projectile fragment production cross sections for proton-nucleus and nucleus-nucleus interactions

    International Nuclear Information System (INIS)

    Sihver, L.; Kanai, T.

    1992-07-01

    We have developed a computer code for calculations of energy loss (dE/dx) and range distributions for heavy ions in any media. The results from our calculations are in very good agreement with previous calculations. We have developed semiempirical total reaction cross section formulae for proton-nucleus (with Z p ≤26) and nucleus-nucleus (with Z p and Z t ≤26) reactions. These formulae apply for incident energies above 15 MeV and 100 MeV/nucleon respectively. From the total reaction cross sections, we can calculate the mean free paths and the fluence distributions of protons and heavy ions in any media. We have compared all the calculated reaction cross sections and the mean free paths with experimental data, and the agreement is good. We have also constructed a procedure for calculating projectile fragment production cross sections, by scaling semiempirical proton-nucleus partial cross section systematics. The scaling is performed using a scaling parameter deduced from our reaction cross sections formulae, and additional enhancements factors. All products with atomic number ranging from that of the projectile (Z p ) down to Z=2 can be calculated. The agreement between the calculated cross sections and the experimental data is better than earlier published results. (author)

  17. Toward understanding as photosynthetic biosignatures: light harvesting and energy transfer calculation

    Science.gov (United States)

    Komatsu, Y.; Umemura, M.; Shoji, M.; Shiraishi, K.; Kayanuma, M.; Yabana, K.

    2014-03-01

    Among several proposed biosignatures, red edge is a direct evidence of photosynthetic life if it is detected (Kiang et al 2007). Red edge is a sharp change in reflectance spectra of vegetation in NIR region (about 700-750 nm). The sign of red edge is observed by Earthshine or remote sensing (Wolstencroft & Raven 2002, Woolf et al 2002). But, why around 700-750 nm? The photosynthetic organisms on Earth have evolved to optimize the sunlight condition. However, if we consider about photosynthetic organism on extrasolar planets, they should have developed to utilize the spectra of its principal star. Thus, it is not strange even if it shows different vegetation spectra. In this study, we focused on the light absorption mechanism of photosynthetic organisms on Earth and investigated the fundamental properties of the light harvesting mechanisms, which is the first stage for the light absorption. Light harvesting complexes contain photosynthetic pigments like chlorophylls. Effective light absorption and the energy transfer are accomplished by the electronic excitations of collective photosynthetic pigments. In order to investigate this mechanism, we constructed an energy transfer model by using a dipole-dipole approximation for the interactions between electronic excitations. Transition moments and transition energies of each pigment are calculated at the time-dependent density functional theory (TDDFT) level (Marques & Gross 2004). Quantum dynamics simulation for the excitation energy transfer was calculated by the Liouvelle's equation. We adopted the model to purple bacteria, which has been studied experimentally and known to absorb lower energy. It is meaningful to focus on the mechanism of this bacteria, since in the future mission, M planets will become a important target. We calculated the oscillator strengths in one light harvesting complex and confirmed the validity by comparing to the experimental data. This complex is made of an inner and an outer ring. The

  18. Total scattering investigation of materials for clean energy applications: the importance of the local structure.

    Science.gov (United States)

    Malavasi, Lorenzo

    2011-04-21

    In this Perspective article we give an account of the application of total scattering methods and pair distribution function (PDF) analysis to the investigation of materials for clean energy applications such as materials for solid oxide fuel cells and lithium batteries, in order to show the power of this technique in providing new insights into the structure-property correlation in this class of materials.

  19. Total β-decay energies of neutron-rich zinc isotopes, A=75-80

    International Nuclear Information System (INIS)

    Lund, E.; Aleklett, K.; Fogelberg, B.; Sangariyavanish, A.

    1984-01-01

    The present investigation involves improved measurements of the Qsub(β)-values of 75-78 Zn and determinations of the total decay energies of sup(79,80)Zn which are not reported in the literature before. Also 81 Zn was detected but at the time for the experiment the ion-source was not efficient enough to yield sufficient activity for an accurate Qsub(β)-determination. (orig./HSI)

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

    International Nuclear Information System (INIS)

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

    1987-01-01

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

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

    Science.gov (United States)

    Hošek, Petr; Spiwok, Vojtěch

    2016-01-01

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

  2. Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

    Science.gov (United States)

    Li, Yan; Lu, Deyu; Galli, Giulia

    2009-04-14

    We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

  3. Comparison of calculated energy flux of internal tides with microstructure measurements

    Directory of Open Access Journals (Sweden)

    Saeed Falahat

    2014-10-01

    Full Text Available Vertical mixing caused by breaking of internal tides plays a major role in maintaining the deep-ocean stratification. This study compares observations of dissipation from microstructure measurements to calculations of the vertical energy flux from barotropic to internal tides, taking into account the temporal variation due to the spring-neap tidal cycle. The dissipation data originate from two surveys in the Brazil Basin Tracer Release Experiment (BBTRE, and one over the LArval Dispersal along the Deep East Pacific Rise (LADDER3, supplemented with a few stations above the North-Atlantic Ridge (GRAVILUCK and in the western Pacific (IZU. A good correlation is found between logarithmic values of energy flux and local dissipation in BBTRE, suggesting that the theory is able to predict energy fluxes. For the LADDER3, the local dissipation is much smaller than the calculated energy flux, which is very likely due to the different topographic features of BBTRE and LADDER3. The East Pacific Rise consists of a few isolated seamounts, so that most of the internal wave energy can radiate away from the generation site, whereas the Brazil Basin is characterised by extended rough bathymetry, leading to a more local dissipation. The results from all four field surveys support the general conclusion that the fraction of the internal-tide energy flux that is dissipated locally is very different in different regions.

  4. Quantum complex rotation and uniform semiclassical calculations of complex energy eigenvalues

    International Nuclear Information System (INIS)

    Connor, J.N.L.; Smith, A.D.

    1983-01-01

    Quantum and semiclassical calculations of complex energy eigenvalues have been carried out for an exponential potential of the form V 0 r 2 exp(-r) and Lennard-Jones (12,6) potential. A straightforward method, based on the complex coordinate rotation technique, is described for the quantum calculation of complex eigenenergies. For singular potentials, the method involves an inward and outward integration of the radial Schroedinger equation, followed by matching of the logarithmic derivatives of the wave functions at an intermediate point. For regular potentials, the method is simpler, as only an inward integration is required. Attention is drawn to the World War II researches of Hartree and co-workers who anticipated later quantum mechanical work on the complex rotation method. Complex eigenenergies are also calculated from a uniform semiclassical three turning point quantization formula, which allows for the proximity of the outer pair of complex turning points. Limiting cases of this formula, which are valid for very narrow or very broad widths, are also used in the calculations. We obtain good agreement between the semiclassical and quantum results. For the Lennard-Jones (12,6) potential, we compare resonance energies and widths from the complex energy definition of a resonance with those obtained from the time delay definition

  5. Sorting through the many total-energy-cycle pathways possible with early plug-in hybrids

    International Nuclear Information System (INIS)

    Gaines, L.; Burnham, A.; Rousseau, A.; Santini, D.

    2008-01-01

    Using the 'total energy cycle' methodology, we compare U.S. near term (to ∼2015) alternative pathways for converting energy to light-duty vehicle kilometers of travel (VKT) in plug-in hybrids (PHEVs), hybrids (HEVs), and conventional vehicles (CVs). For PHEVs, we present total energy-per-unit-of-VKT information two ways (1) energy from the grid during charge depletion (CD); (2) energy from stored on-board fossil fuel when charge sustaining (CS). We examine 'incremental sources of supply of liquid fuel such as (a) oil sands from Canada, (b) Fischer-Tropsch diesel via natural gas imported by LNG tanker, and (c) ethanol from cellulosic biomass. We compare such fuel pathways to various possible power converters producing electricity, including (i) new coal boilers, (ii) new integrated, gasified coal combined cycle (IGCC), (iii) existing natural gas fueled combined cycle (NGCC), (iv) existing natural gas combustion turbines, (v) wood-to-electricity, and (vi) wind/solar. We simulate a fuel cell HEV and also consider the possibility of a plug-in hybrid fuel cell vehicle (FCV). For the simulated FCV our results address the merits of converting some fuels to hydrogen to power the fuel cell vs. conversion of those same fuels to electricity to charge the PHEV battery. The investigation is confined to a U.S. compact sized car (i.e. a world passenger car). Where most other studies have focused on emissions (greenhouse gases and conventional air pollutants), this study focuses on identification of the pathway providing the most vehicle kilometers from each of five feedstocks examined. The GREET 1.7 fuel cycle model and the new GREET 2.7 vehicle cycle model were used as the foundation for this study. Total energy, energy by fuel type, total greenhouse gases (GHGs), volatile organic compounds (VOC), carbon monoxide (CO), nitrogen oxides (NO x ), fine particulate (PM2.5) and sulfur oxides (SO x ) values are presented. We also isolate the PHEV emissions contribution from varying k

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

    Science.gov (United States)

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

    2016-01-01

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

  7. New sampling method in continuous energy Monte Carlo calculation for pebble bed reactors

    International Nuclear Information System (INIS)

    Murata, Isao; Takahashi, Akito; Mori, Takamasa; Nakagawa, Masayuki.

    1997-01-01

    A pebble bed reactor generally has double heterogeneity consisting of two kinds of spherical fuel element. In the core, there exist many fuel balls piled up randomly in a high packing fraction. And each fuel ball contains a lot of small fuel particles which are also distributed randomly. In this study, to realize precise neutron transport calculation of such reactors with the continuous energy Monte Carlo method, a new sampling method has been developed. The new method has been implemented in the general purpose Monte Carlo code MCNP to develop a modified version MCNP-BALL. This method was validated by calculating inventory of spherical fuel elements arranged successively by sampling during transport calculation and also by performing criticality calculations in ordered packing models. From the results, it was confirmed that the inventory of spherical fuel elements could be reproduced using MCNP-BALL within a sufficient accuracy of 0.2%. And the comparison of criticality calculations in ordered packing models between MCNP-BALL and the reference method shows excellent agreement in neutron spectrum as well as multiplication factor. MCNP-BALL enables us to analyze pebble bed type cores such as PROTEUS precisely with the continuous energy Monte Carlo method. (author)

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

    Science.gov (United States)

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

    2018-05-01

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

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

    Science.gov (United States)

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

    2018-05-01

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

  10. Calculation of Activation Energy by OIT Method for aging evaluation of NPP cable

    International Nuclear Information System (INIS)

    Park, Kyung-Heun; Kim, Jong-Seog; Cho, Bok-Gee

    2006-01-01

    Extending the lifetime of nuclear power plant is one of the most important concerns in the world nuclear industry. Cables are one of the long live items which have not been considered to be replaced during the design life of NPP. In order to simulate the natural aging in nuclear power plant, a study on accelerated aging needs to be conducted and to carry out the accelerated aging test, we must calculate the activation energy of the cable if we don't have the activation energy information. The activation energy is the most important element and it can be calculated by indentor modulus and elongation data and so on. But there is often only a limited quantity of material available in the deposit for testing, so it is important the samples for any destructive test are conserved as much as possible. But if there is only a limited quantity of the material, OIT(Oxidation Induction Time) is very useful with calculating activation energy and evaluation of the cable lifetime

  11. Total energy supply for remote human habitations (Or 'Nuclear North of 60')

    International Nuclear Information System (INIS)

    Harris, J.

    2012-01-01

    This presentation will examine the direct application of nuclear energy solutions in the north, and remote areas of Canada. Further it will challenge the existing energy network based on the shipment of fossil fuels to remote areas, and examine the use of small, modular, and/or deployable nuclear plants in these communities. The use of these small reactors and some newly emerging technologies will likely provide a near total energy supply for these communities. In particular low grade heat processes, district heating, the 'local' production of motive fuels, and local food production will be examined. Additionally the economic and social impact of moving the value added side of many of these processes to the local communities will also be briefly discussed.

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

    Energy Technology Data Exchange (ETDEWEB)

    Pater, J. E.

    2006-02-01

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

  13. Alternative Approaches to Calculate Benefits of an Energy Imbalance Market With Wind and Solar Energy: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Kirby, B.; King, J.; Milligan, M.

    2012-06-01

    The anticipated increase in variable generation in the Western Interconnection over the next several years has raised concerns about how to maintain system balance, especially in smaller Balancing Authority Areas (BAAs). Given renewable portfolio standards in the West, it is possible that more than 50 gigawatts of wind capacity will be installed by 2020. Significant quantities of solar generation are likely to be added as well. The consequent increase in variability and uncertainty that must be managed by the conventional generation fleet and responsive loads has resulted in a proposal for an Energy Imbalance Market (EIM). This paper extends prior work to estimate the reserve requirements for regulation, spinning, and non-spinning reserves with and without the EIM. We also discuss alternative approaches to allocating reserve requirements and show that some apparently attractive allocation methods have undesired consequences.

  14. The rise of the proton-(anti)proton total cross section at tevatron energies and beyond

    International Nuclear Information System (INIS)

    Kluit, P.M.; Timmermans, J.

    1987-12-01

    A dispersion relation analysis of the UA4 result on the real part of the panti p elastic scattering amplitude is presented. The interpretation is twofold. Assuming that the pp and panti p cross sections are asymptotically identical, a steep rise is deduced of the total cross section in the 1-4 TeV domain. In case the pp and panti p cross sections are asymptotically different, it is deduced that there is a crossing of the total cross section of pp and panti p between ISR and Spanti pS energies followed by a steep rise of the difference of the pp and panti p total cross sections. It is shown that in both cases this rise can be accounted for if we add an additional term with an energy cut-off to the usual Amaldi parametrisation of the total cross section: ln 2 (s/s cut ) in the first case, or ln(s/s cuto ) in the second case, where √s cut lies around 500 GeV and √s cuto around 63 GeV. Both quantities can be interpreted as a threshold of a new process. For the first case, a continuous parametrisation without a threshold is also proposed with an extra term of the form ln 2 (1+ s/s 1 ), where √s 1 equals 700 GeV. 12 refs.; 5 figs.; 3 tabs

  15. Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

    Energy Technology Data Exchange (ETDEWEB)

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

    2014-05-14

    A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

  16. MCNP6 Fission Cross Section Calculations at Intermediate and High Energies

    OpenAIRE

    Mashnik, Stepan G.; Sierk, Arnold J.; Prael, Richard E.

    2013-01-01

    MCNP6 has been Validated and Verified (V&V) against intermediate- and high-energy fission cross-section experimental data. An error in the calculation of fission cross sections of 181Ta and a few nearby target nuclei by the CEM03.03 event generator in MCNP6 and a "bug: in the calculation of fission cross sections with the GENXS option of MCNP6 while using the LAQGSM03.03 event generator were detected during our V&V work. After fixing both problems, we find that MCNP6 using CEM03.03 and LAQGSM...

  17. Calculation of Bremsstrahlung radiation of electrons on atoms in wide energy range of photons

    CERN Document Server

    Romanikhin, V P

    2002-01-01

    The complete spectra of the Bremsstrahlung radiation on the krypton atoms within the range of the photon energies of 10-25000 eV and lanthanum near the potential of the 4d-shell ionization is carried out. The atoms summarized polarizability is calculated on the basis of the simple semiclassical approximation of the local electron density and experimental data on the photoabsorption. The comparison with the calculational results is carried out through the method of distorted partial waves (PDWA) for Kr and with the experimental data on La

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

    DEFF Research Database (Denmark)

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

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

  19. Calculations on Electron Capture in Low Energy Ion-Molecule Collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stancil, P.C. [Oak Ridge National Lab., TN (United States); Zygelman, B. [W.M. Keck Lab. for Computational Physics, Univ. of Nevada, Las Vegas, NV (United States); Kirby, K. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)

    1997-12-31

    Recent progress on the application of a quantal, molecular-orbital, close-coupling approach to the calculation of electron capture in collisions of multiply charged ions with molecules is discussed. Preliminary results for single electron capture by N{sup 2+} with H{sub 2} are presented. Electron capture by multiply charged ions colliding with H{sub 2} is an important process in laboratory and astrophysical plasmas. It provides a recombination mechanism for multiply charged ions in x-ray ionized astronomical environments which may have sparse electron and atomic hydrogen abundances. In the divertor region of a tokamak fusion device, charge exchange of impurity ions with H{sub 2} plays a role in the ionization balance and the production of radiative energy loss leading to cooling, X-ray and ultraviolet auroral emission from Jupiter is believed to be due to charge exchange of O and S ions with H{sub 2} in the Jovian atmosphere. Solar wind ions interacting with cometary molecules may have produced the x-rays observed from Comet Hyakutake. In order to model and understand the behavior of these environments, it is necessary to obtain total, electronic state-selective (ESS), and vibrational (or rotational) state-selective (VSS) capture cross sections for collision energies as low as 10 meV/amu to as high as 100 keV/amu in some instances. Fortunately, charge transfer with molecular targets has received considerable experimental attention. Numerous measurements have been made with flow tubes, ion traps, and ion beams. Flow tube and ion trap studies generally provide information on rate coefficients for temperatures between 800 K and 20,000 K. In this article, we report on the progress of our group in implementing a quantum-mechanical Molecular Orbital Close Coupling (MOCC) approach to the study of electron capture by multiply charged ions in collisions with molecules. We illustrate this with a preliminary investigation of Single Electron Capture (SEC) by N{sup 2+} with H

  20. Beverage consumption habits "24/7" among British adults: association with total water intake and energy intake.

    Science.gov (United States)

    Gibson, Sigrid; Shirreffs, Susan M

    2013-01-10

    Various recommendations exist for total water intake (TWI), yet it is seldom reported in dietary surveys. Few studies have examined how real-life consumption patterns, including beverage type, variety and timing relate to TWI and energy intake (EI). We analysed weighed dietary records from the National Diet and Nutrition Survey of 1724 British adults aged 19-64 years (2000/2001) to investigate beverage consumption patterns over 24 hrs and 7 days and associations with TWI and EI. TWI was calculated from the nutrient composition of each item of food and drink and compared with reference values. Mean TWI was 2.53 L (SD 0.86) for men and 2.03 L (SD 0.71) for women, close to the European Food Safety Authority "adequate Intake" (AI) of 2.5 L and 2 L, respectively. However, for 33% of men and 23% of women TWI was below AI and TWI:EI ratio was Beverages accounted for 75% of TWI. Beverage variety was correlated with TWI (r 0.34) and more weakly with EI (r 0.16). Beverage consumption peaked at 0800 hrs (mainly hot beverages/ milk) and 2100 hrs (mainly alcohol). Total beverage consumption was higher at weekends, especially among men. Overall, beverages supplied 16% of EI (men 17%, women 14%), alcoholic drinks contributed 9% (men) and 5% (women), milk 5-6%, caloric soft drinks 2%, and fruit juice 1%.In multi-variable regression (adjusted for sex, age, body weight, smoking, dieting, activity level and mis-reporting), replacing 100 g of caloric beverages (milk, fruit juice, caloric soft drinks and alcohol) with 100 g non-caloric drinks (diet soft drinks, hot beverages and water) was associated with a reduction in EI of 15 kcal, or 34 kcal if food energy were unchanged. Using within-person data (deviations from 7-day mean) each 100 g change in caloric beverages was associated with 29 kcal change in EI or 35 kcal if food energy were constant. By comparison the calculated energy content of caloric drinks consumed was 47 kcal/100 g. TWI and beverage consumption are closely related

  1. Beverage consumption habits “24/7” among British adults: association with total water intake and energy intake

    Science.gov (United States)

    2013-01-01

    Background Various recommendations exist for total water intake (TWI), yet it is seldom reported in dietary surveys. Few studies have examined how real-life consumption patterns, including beverage type, variety and timing relate to TWI and energy intake (EI). Methods We analysed weighed dietary records from the National Diet and Nutrition Survey of 1724 British adults aged 19–64 years (2000/2001) to investigate beverage consumption patterns over 24 hrs and 7 days and associations with TWI and EI. TWI was calculated from the nutrient composition of each item of food and drink and compared with reference values. Results Mean TWI was 2.53 L (SD 0.86) for men and 2.03 L (SD 0.71) for women, close to the European Food Safety Authority “adequate Intake” (AI) of 2.5 L and 2 L, respectively. However, for 33% of men and 23% of women TWI was below AI and TWI:EI ratio was Beverages accounted for 75% of TWI. Beverage variety was correlated with TWI (r 0.34) and more weakly with EI (r 0.16). Beverage consumption peaked at 0800 hrs (mainly hot beverages/ milk) and 2100 hrs (mainly alcohol). Total beverage consumption was higher at weekends, especially among men. Overall, beverages supplied 16% of EI (men 17%, women 14%), alcoholic drinks contributed 9% (men) and 5% (women), milk 5-6%, caloric soft drinks 2%, and fruit juice 1%. In multi-variable regression (adjusted for sex, age, body weight, smoking, dieting, activity level and mis-reporting), replacing 100 g of caloric beverages (milk, fruit juice, caloric soft drinks and alcohol) with 100 g non-caloric drinks (diet soft drinks, hot beverages and water) was associated with a reduction in EI of 15 kcal, or 34 kcal if food energy were unchanged. Using within-person data (deviations from 7-day mean) each 100 g change in caloric beverages was associated with 29 kcal change in EI or 35 kcal if food energy were constant. By comparison the calculated energy content of caloric drinks consumed was

  2. New calculations and measurements of the Coulomb cross-section for the production of direct electron pairs by high energy nuclei

    Science.gov (United States)

    Derrickson, J. H.; Dake, S.; Dong, B. L.; Eby, P. B.; Fountain, W. F.; Fuki, M.; Gregory, J. C.; Hayashi, T.; Iyono, A.; King, D. T.

    1989-01-01

    Recently, new calculations were made of the direct Coulomb pair cross section that rely less in arbitrary parameters. More accurate calculations of the cross section down to low pair energies were made. New measurements of the total direct electron pair yield, and the energy and angular distribution of the electron pairs in emulsion were made for O-16 at 60 and 200 GeV/amu at S-32 at 200 GeV/amu which give satisfactory agreement with the new calculations. These calculations and measurements are presented along with previous accelerator measurements made of this effect during the last 40 years. The microscope scanning criteria used to identify the direct electron pairs is described. Prospects for application of the pair method to cosmic ray energy measurements in the region 10 (exp 13) to 10 (exp 15) eV/amu are discussed.

  3. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

    Science.gov (United States)

    Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

    2018-04-10

    Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

  4. The total energy-momentum tensor for electromagnetic fields in a dielectric

    Science.gov (United States)

    Crenshaw, Michael E.

    2017-08-01

    mv. Newtonian fluids can behave very much like dust with the same energy-momentum tensor. The energy and momentum conservation properties of light propagating in the vacuum were long-ago cast in the energy-momentum tensor formalism in terms of the electromagnetic energy density and electromagnetic momentum density. However, extrapolating the tensor theory of energy-momentum conservation for propagation of light in the vacuum to propagation of light in a simple linear dielectric medium has proven to be problematic and controversial. A dielectric medium is not "otherwise empty" and it is typically assumed that optically induced forces accelerate and decelerate nanoscopic material constituents of the dielectric. The corresponding material energy-momentum tensor is added to the electromagnetic energy-momentum tensor to form the total energy-momentum tensor, thereby ensuring that the total energy and the total momentum of the thermodynamically closed system remain constant in time.

  5. Calculation of low-energy reactor neutrino spectra reactor for reactor neutrino experiments

    Energy Technology Data Exchange (ETDEWEB)

    Riyana, Eka Sapta; Suda, Shoya; Ishibashi, Kenji; Matsuura, Hideaki [Dept. of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Kyushu (Japan); Katakura, Junichi [Dept. of Nuclear System Safety Engineering, Nagaoka University of Technology, Nagaoka (Japan)

    2016-06-15

    Nuclear reactors produce a great number of antielectron neutrinos mainly from beta-decay chains of fission products. Such neutrinos have energies mostly in MeV range. We are interested in neutrinos in a region of keV, since they may take part in special weak interactions. We calculate reactor antineutrino spectra especially in the low energy region. In this work we present neutrino spectrum from a typical pressurized water reactor (PWR) reactor core. To calculate neutrino spectra, we need information about all generated nuclides that emit neutrinos. They are mainly fission fragments, reaction products and trans-uranium nuclides that undergo negative beta decay. Information in relation to trans-uranium nuclide compositions and its evolution in time (burn-up process) were provided by a reactor code MVP-BURN. We used typical PWR parameter input for MVP-BURN code and assumed the reactor to be operated continuously for 1 year (12 months) in a steady thermal power (3.4 GWth). The PWR has three fuel compositions of 2.0, 3.5 and 4.1 wt% {sup 235}U contents. For preliminary calculation we adopted a standard burn-up chain model provided by MVP-BURN. The chain model treated 21 heavy nuclides and 50 fission products. The MVB-BURN code utilized JENDL 3.3 as nuclear data library. We confirm that the antielectron neutrino flux in the low energy region increases with burn-up of nuclear fuel. The antielectron-neutrino spectrum in low energy region is influenced by beta emitter nuclides with low Q value in beta decay (e.g. {sup 241}Pu) which is influenced by burp-up level: Low energy antielectron-neutrino spectra or emission rates increase when beta emitters with low Q value in beta decay accumulate. Our result shows the flux of low energy reactor neutrinos increases with burn-up of nuclear fuel.

  6. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  7. An optimized ultra-fine energy group structure for neutron transport calculations

    International Nuclear Information System (INIS)

    Huria, Harish; Ouisloumen, Mohamed

    2008-01-01

    This paper describes an optimized energy group structure that was developed for neutron transport calculations in lattices using the Westinghouse lattice physics code PARAGON. The currently used 70-energy group structure results in significant discrepancies when the predictions are compared with those from the continuous energy Monte Carlo methods. The main source of the differences is the approximations employed in the resonance self-shielding methodology. This, in turn, leads to ambiguous adjustments in the resonance range cross-sections. The main goal of developing this group structure was to bypass the self-shielding methodology altogether thereby reducing the neutronic calculation errors. The proposed optimized energy mesh has 6064 points with 5877 points spanning the resonance range. The group boundaries in the resonance range were selected so that the micro group cross-sections matched reasonably well with those derived from reaction tallies of MCNP for a number of resonance absorbers of interest in reactor lattices. At the same time, however, the fast and thermal energy range boundaries were also adjusted to match the MCNP reaction rates in the relevant ranges. The resulting multi-group library was used to obtain eigenvalues for a wide variety of reactor lattice numerical benchmarks and also the Doppler reactivity defect benchmarks to establish its adequacy. (authors)

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

    International Nuclear Information System (INIS)

    Quijada, M.; Borisov, A.G.; Muino, R.D.

    2008-01-01

    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.)

  9. Using the probability method for multigroup calculations of reactor cells in a thermal energy range

    International Nuclear Information System (INIS)

    Rubin, I.E.; Pustoshilova, V.S.

    1984-01-01

    The possibility of using the transmission probability method with performance inerpolation for determining spatial-energy neutron flux distribution in cells of thermal heterogeneous reactors is considered. The results of multigroup calculations of several uranium-water plane and cylindrical cells with different fuel enrichment in a thermal energy range are given. A high accuracy of results is obtained with low computer time consumption. The use of the transmission probability method is particularly reasonable in algorithms of the programmes compiled computer with significant reserve of internal memory

  10. TRANGE: computer code to calculate the energy beam degradation in target stack

    International Nuclear Information System (INIS)

    Bellido, Luis F.

    1995-07-01

    A computer code to calculate the projectile energy degradation along a target stack was developed for an IBM or compatible personal microcomputer. A comparison of protons and deuterons bombarding uranium and aluminium targets was made. The results showed that the data obtained with TRANGE were in agreement with other computers code such as TRIM, EDP and also using Williamsom and Janni range and stopping power tables. TRANGE can be used for any charged particle ion, for energies between 1 to 100 MeV, in metal foils and solid compounds targets. (author). 8 refs., 2 tabs

  11. Measurement and calculation of fast neutron flux in a zero-energy reactor

    International Nuclear Information System (INIS)

    Day, D.H.; Fox, W.N.; Hyder, H.R.

    1963-05-01

    An activation technique for measuring relative fast neutron fluxes is described which has some advantages over the normal method using U238 fission. The technique is based on the formation of Rh 103 after inelastic scattering of neutrons above 100 keV in energy. This isomer decays with a 57.4 minute half-life giving an easily measurable γ-activity. The energy dependence of the inelastic scattering cross-section of Rh 103 is similar to that of the fission cross-section of U 238 thus making the results of direct relevance to reactor calculations. Using the Rh 103 activation technique, measurements have been made of the fast neutron flux distribution in a typical pressure tube heavy water lattice and are compared in this report with theoretical calculations using the MONTE CARLO method. (author)

  12. An efficient parallel algorithm for the calculation of canonical MP2 energies.

    Science.gov (United States)

    Baker, Jon; Pulay, Peter

    2002-09-01

    We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

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

    Science.gov (United States)

    Fonseca, A. C.

    1989-09-01

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

  14. 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.

  15. Summarized achievement report on research and development in the Sunshine Project in fiscal 1979. Research on hydrogen energy total systems; 1979 nendo suiso energy total system no kenkyu seika hokokusho

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1980-03-01

    This paper describes discussions on future possibility of introducing hydrogen, by adding the latest data acquired in fiscal 1979 into a hydrogen energy total system calculation model. The critical cost of hydrogen is higher always than other secondary energies up to about 2030. Since it is a presupposition that hydrogen manufacturing is technologically feasible only by using the electrolytic manufacturing process, the hydrogen cost changes with the critical cost of electric power. Thereafter, if a hydrogen manufacturing process of mixed type utilizing heat from a high temperature gas reactor (HTGR) is introduced, the cost will be reduced. However, introduction of HTGR is governed by the nuclear power plan such as HTGR technology development, rather than simply by the economic performance. Value factors showing qualitative advantage of hydrogen have been assigned to different demand sectors, whereas acceptable economic performance may emerge from this effect from about 2010 in sectors having large value factors (such as 2.8 in aircraft fuels). Hydrogen contribution would be about 2.1% in 2020 and 5.5% in 2030 of the whole energy demand. (NEDO)

  16. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

    Science.gov (United States)

    Emery, Antoine A.; Wolverton, Chris

    2017-10-01

    ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  18. Application of a generalisation of the Kohn variational method to the calculation of cross sections for low-energy positron-hydrogen-molecule scattering

    International Nuclear Information System (INIS)

    Armour, E.A.G.

    1984-01-01

    The phaseshift corresponding to the lowest partial wave and the associated approximation to the total cross section are calculated for low-energy positron-hydrogen-molecule scattering using a generalisation of the Kohn variational method. The trial wavefunction is expressed in terms of confocal elliptical coordinates. Except at incident positron energies below about 2 eV, reasonable agreement with experiment is obtained below the positronium formation threshold at 8.63 eV. (author)

  19. Analysis of Wind Data, Calculation of Energy Yield Potential, and Micrositing Application with WAsP

    Directory of Open Access Journals (Sweden)

    Fatih Topaloğlu

    2018-01-01

    Full Text Available The parameters required for building a wind power plant have been calculated using the fuzzy logic method by means of Wind Atlas Analysis and Application Program (WAsP in this study. Overall objectives of the program include analysis of raw data, evaluation of wind and climate, construction of a wind atlas, and estimation of wind power potential. With the analysis performed in the application, the average wind velocity, average power density, energy potential from micrositing, capacity factor, unit cost price, and period of redemption have been calculated, which are needed by the project developer during the decision-making stage and intended to be used as the input unit in the fuzzy logic-based system designed. It is aimed at processing the parameters calculated by the designed fuzzy logic-based decision-making system at the rule base and generating a compatibility factor that will allow for making the final decision in building wind power plants.

  20. Calculations of energy levels and electromagnetic properties for tellurium pair isotopes, by unified method

    International Nuclear Information System (INIS)

    Teixeira, R.R.P.

    1988-01-01

    Calculations with the Unified Model (vibrator coupled to two particles), of the energy levels and the eletromagnetic properties have been performed and compared with the twelve pair isotopes from tellurium with A between 112 and 134. The results were analysed using as particles interaction: pairing and SDI (Surface Delta Interaction). The SDI and 3 fonons collective states were used in the fittings, and a syntematic comparison between the theoretical and experimental results was made. The dependence of the results with the model parameters was determined, through large variation sof them. Calculations using 4 fonons have been made, and the importance of the introduced variations in the results was discussed. Calculations have been made in the VAX Computer of the Pelletron at IFUSP. (author) [pt

  1. Calculations of the energy spectra of Zn, Ga and Ge isotopes by the shell model

    International Nuclear Information System (INIS)

    Sakakura, M.; Shikata, Y.; Arima, A.; Sebe, T.

    1979-01-01

    The effective Hamiltonian which was determined empirically by Koops and Glaudemans is tested in shell model calculations for the 65-68 Zn, 67-69 Ga, and 68-70 Ge nuclei in the full (1p 3 / 2 , 0f 5 / 2 , 1p 1 / 2 )n space. The resulting energy spectra are compared with the experimental spectra and results of previous calculations. The overall agreement with experiment is as satisfactory for these nuclei as for the Ni and Cu isotopes, by which the Hamiltonian was determined. It is noticed that the spectra of 67 Zn and 67 , 69 Ga calculated in this work are similar to those provided by the Alaga model. (orig.) [de

  2. 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.

  3. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    International Nuclear Information System (INIS)

    Artem’ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10 -7 –10 -3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder

  4. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Science.gov (United States)

    Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  5. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Energy Technology Data Exchange (ETDEWEB)

    Artem’ev, V. A., E-mail: niitm@inbox.ru [Research Institute of Materials Technology (Russian Federation); Nezvanov, A. Yu. [Moscow State Industrial University (Russian Federation); Nesvizhevsky, V. V. [Institut Max von Laue—Paul Langevin (France)

    2016-01-15

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10{sup -7}–10{sup -3} eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  6. Energy Payback Time Calculation for a Building Integrated Semitransparent Thermal (BISPVT) System with Air Duct

    OpenAIRE

    Kanchan Mudgil; Deepali Kamthania

    2013-01-01

    This paper evaluates the energy payback time (EPBT) of building integrated photovoltaic thermal (BISPVT) system for Srinagar, India. Three different photovoltaic (PV) modules namely mono crystalline silicon (m-Si), poly crystalline silicon (p-Si), and amorphous silicon (a-Si) have been considered for calculation of EPBT. It is found that, the EPBT is lowest in m-Si. Hence, integration of m-Si PV modules on the roof of a room is economical.

  7. Microscopic classical equations of motion calculations of high-energy heavy-ion collisions

    International Nuclear Information System (INIS)

    Panos, C.N.

    1979-01-01

    Classical microscopic nonrelativistic calculations are made for collisions between equal-mass-nuclei projectile and target with A/sub P/ = A/sub T/ = 20 for laboratory energies E/sub L/ = 117, 400, and 800 MeV/A/sub P/ and also between nuclei with A/sub P/ = A/sub T/ = 40 for E/sub L/ = 400 MeV/A/sub P/. For a given initial configuration of the projectile and target nucleons the trajectories of all nucleons are calculated classically with two-body forces between all pairs of nucleons. The implementation of the CEOM calculations is discussed in detail. More limited relativistic calculations for single initial configurations are also made. The configurations representing the initial nuclei are chosen to have a reasonable radius and kinetic energy; however, they do not saturate with the two-body potentials used. The trajectory information is analyzed to give a large number of position and momentum dependent quantities such as densities, rapidity distributions, inclusive double differential cross sections, etc. The results show that a central collision (b = 0) proceeds in three stages, an initial transparent stage, a strongly interacting stage where the dissipation is large, and finally an expansion stage for which there is considerable dissipation. Appreciable potential energy effects were found for b = 0; however, the final distributions were very similar for the scattering equivalent potentials. For lower energies (E/sub L/ approx. = 100 MeV) there is some evidence of fusion into large fragments. The thermal models for b = 0 are tested. Noncentral collisions show typical nonequilibrium and transparency features. The multiplicity distribution is obtained for A/sub P/ = A/sub T/ = 20 and E/sub L/ = 800 MeV. A comparison of the impact parameter-integrated inclusive double differential cross sections is made with the experimental data for A/sub P/ = A/sub T/ = 20, E/sub L/ = 800 MeV and shows fair agreement

  8. Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods

    International Nuclear Information System (INIS)

    Grimme, Stefan; Izgorodina, Ekaterina I.

    2004-01-01

    The accuracy and reliability of the CIS(D) quantum chemical method and a spin-component scaled variant (SCS-CIS(D)) are tested for calculating 0-0 excitation energies of organic molecules. The ground and excited state geometries and the vibrational zero-point corrections are taken from (TD)DFT-B3LYP calculations. In total 32 valence excited states of different character are studied: π → π* states of polycyclic aromatic compounds/polyenes and n → π* states of carbonyl, thiocarbonyl and aza(azo)-aromatic compounds. This set is augmented by two systems of special interest, i.e., indole and the TICT state of dimethylaminbenzonitrile (DMABN). Both methods predict excitation energies that are on average higher than experiment by about 0.2 eV. The errors are found to be quite systematic (with a standard deviation of about 0.15 eV) and especially SCS-CIS(D) provides a more balanced treatment of π → π* vs. n → π* states. For the test suite of states, both methods clearly outperform the (TD)DFT-B3LYP approach. Opposed to previous conclusions about the performance of CIS(D), these methods can be recommended as reliable and efficient tools for computational studies of excited state problems in organic chemistry. In order to obtain conclusive results, however, the use of optimized excited state geometries and comparison with observables (0-0 excitation energies) are necessary

  9. Near-term Forecasting of Solar Total and Direct Irradiance for Solar Energy Applications

    Science.gov (United States)

    Long, C. N.; Riihimaki, L. D.; Berg, L. K.

    2012-12-01

    Integration of solar renewable energy into the power grid, like wind energy, is hindered by the variable nature of the solar resource. One challenge of the integration problem for shorter time periods is the phenomenon of "ramping events" where the electrical output of the solar power system increases or decreases significantly and rapidly over periods of minutes or less. Advance warning, of even just a few minutes, allows power system operators to compensate for the ramping. However, the ability for short-term prediction on such local "point" scales is beyond the abilities of typical model-based weather forecasting. Use of surface-based solar radiation measurements has been recognized as a likely solution for providing input for near-term (5 to 30 minute) forecasts of solar energy availability and variability. However, it must be noted that while fixed-orientation photovoltaic panel systems use the total (global) downwelling solar radiation, tracking photovoltaic and solar concentrator systems use only the direct normal component of the solar radiation. Thus even accurate near-term forecasts of total solar radiation will under many circumstances include inherent inaccuracies with respect to tracking systems due to lack of information of the direct component of the solar radiation. We will present examples and statistical analyses of solar radiation partitioning showing the differences in the behavior of the total/direct radiation with respect to the near-term forecast issue. We will present an overview of the possibility of using a network of unique new commercially available total/diffuse radiometers in conjunction with a near-real-time adaptation of the Shortwave Radiative Flux Analysis methodology (Long and Ackerman, 2000; Long et al., 2006). The results are used, in conjunction with persistence and tendency forecast techniques, to provide more accurate near-term forecasts of cloudiness, and both total and direct normal solar irradiance availability and

  10. Bimodality emerges from transport model calculations of heavy ion collisions at intermediate energy

    Science.gov (United States)

    Mallik, S.; Das Gupta, S.; Chaudhuri, G.

    2016-04-01

    This work is a continuation of our effort [S. Mallik, S. Das Gupta, and G. Chaudhuri, Phys. Rev. C 91, 034616 (2015)], 10.1103/PhysRevC.91.034616 to examine if signatures of a phase transition can be extracted from transport model calculations of heavy ion collisions at intermediate energy. A signature of first-order phase transition is the appearance of a bimodal distribution in Pm(k ) in finite systems. Here Pm(k ) is the probability that the maximum of the multiplicity distribution occurs at mass number k . Using a well-known model for event generation [Botzmann-Uehling-Uhlenbeck (BUU) plus fluctuation], we study two cases of central collision: mass 40 on mass 40 and mass 120 on mass 120. Bimodality is seen in both the cases. The results are quite similar to those obtained in statistical model calculations. An intriguing feature is seen. We observe that at the energy where bimodality occurs, other phase-transition-like signatures appear. There are breaks in certain first-order derivatives. We then examine if such breaks appear in standard BUU calculations without fluctuations. They do. The implication is interesting. If first-order phase transition occurs, it may be possible to recognize that from ordinary BUU calculations. Probably the reason this has not been seen already is because this aspect was not investigated before.

  11. Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.

    Science.gov (United States)

    Kaus, Joseph W; Pierce, Levi T; Walker, Ross C; McCammont, J Andrew

    2013-09-10

    Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations in the Amber MD package. Specifically we have implemented this new approach within the more computational efficient and scalable pmemd MD engine that is included with the Amber MD package. The majority of the gain in efficiency comes from the improved design of the calculation, which includes better parallel scaling and reduction in the calculation of redundant terms. This new implementation is able to reproduce results from equivalent simulations run with the existing functionality, but at 2.5 times greater computational efficiency. This new implementation is also able to run softcore simulations at the λ end states making direct calculation of free energies more accurate, compared to the extrapolation required in the existing implementation. The updated alchemical transformation functionality will be included in the next major release of Amber (scheduled for release in Q1 2014) and will be available at http://ambermd.org, under the Amber license.

  12. TX 2000: total reflection and 45o energy dispersive x-ray fluorescence spectrometer

    International Nuclear Information System (INIS)

    Pasti, F.; Torboli, A.; Valdes, M.

    2000-01-01

    This equipment, developed by Ital Structures, combines two kinds of energy dispersive X-ray fluorescence techniques, the first using total reflection geometry and the second conventional 45 o geometry. The equipment is completely controlled by a PC and to reach the condition of total reflection is very easy because it is enough to load the file with the right position for the corresponding energy. In this apparatus we used an x-ray tube with an alloy anode of Mo/W with a long fine focus at 2200 W. To monochromatize the x-ray beam while choosing, for example, the Mo K alpha or W L alpha or a piece of white spectrum of 33 keV, we use a highly reflective multilayer made of Si/W with 2d = 45.5 A o . The detector used in the equipment is a lithium drifted silicon detector (Si(Li)) with an excellent energy resolution of 135 eV at 5.9 keV and 1000 cps. We developed two programs written in Windows 95, 98 and NT for a 32 bit microprocessor. The first one is called TYACQ32 and has the following functions: first, complete control of the hardware, second automatic alignment of the TX 2000 spectrometer and third acquisition of spectra. The second program is EDXRF32. This is a program to accomplish spectrum and quantitative analysis for TXRF and EDXRF 45 o degrees analysis. (author)

  13. Evaluation of total energy-rate feedback for glidescope tracking in wind shear

    Science.gov (United States)

    Belcastro, C. M.; Ostroff, A. J.

    1986-01-01

    Low-altitude wind shear is recognized as an infrequent but significant hazard to all aircraft during take-off and landing. A total energy-rate sensor, which is potentially applicable to this problem, has been developed for measuring specific total energy-rate of an airplane with respect to the air mass. This paper presents control system designs, with and without energy-rate feedback, for the approach to landing of a transport airplane through severe wind shear and gusts to evaluate application of this sensor. A system model is developed which incorporates wind shear dynamics equations with the airplance equations of motion, thus allowing the control systems to be analyzed under various wind shears. The control systems are designed using optimal output feedback and are analyzed using frequency domain control theory techniques. Control system performance is evaluated using a complete nonlinear simulation of the airplane and a severe wind shear and gust data package. The analysis and simulation results indicate very similar stability and performance characteristics for the two designs. An implementation technique for distributing the velocity gains between airspeed and ground speed in the simulation is also presented, and this technique is shown to improve the performance characteristics of both designs.

  14. Beverage Consumption Habits in Italian Population: Association with Total Water Intake and Energy Intake

    Directory of Open Access Journals (Sweden)

    Lorenza Mistura

    2016-10-01

    Full Text Available Background: The aim of this study was to investigate total water intake (TWI from water, beverages and foods among Italian adults and the elderly. Methods: Data of 2607 adults and the elderly, aged 18–75 years from the last national food consumption survey, INRAN-SCAI 2005-06, were used to evaluate the TWI. The INRAN-SCAI 2005-06 survey was conducted on a representative sample of 3323 individuals aged 0.1 to 97.7 years. A 3-day semi-structured diary was used for participants to record the consumption of all foods, beverages and nutritional supplements. Results: On average, TWI was 1.8 L for men and 1.7 L for women. More than 75% of women and 90% of men did not comply with the European Food Safety Authority (EFSA Adequate Intake. The contribution of beverages to the total energy intake (EI was 6% for the total sample. Water was the most consumed beverage, followed by alcoholic beverages for men and hot beverages for women. Conclusion: According to the present results, adults and elderly Italians do not reach the adequate intake for water as suggested by the EFSA and by the national reference level of nutrient and energy intake. Data on water consumption should also be analyzed in single socio-demographic groups in order to identify sub-groups of the population that need more attention and to plan more targeted interventions.

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

    Science.gov (United States)

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

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

  16. GEDAE-LaB: A Free Software to Calculate the Energy System Contributions during Exercise.

    Science.gov (United States)

    Bertuzzi, Rômulo; Melegati, Jorge; Bueno, Salomão; Ghiarone, Thaysa; Pasqua, Leonardo A; Gáspari, Arthur Fernandes; Lima-Silva, Adriano E; Goldman, Alfredo

    2016-01-01

    The aim of the current study is to describe the functionality of free software developed for energy system contributions and energy expenditure calculation during exercise, namely GEDAE-LaB. Eleven participants performed the following tests: 1) a maximal cycling incremental test to measure the ventilatory threshold and maximal oxygen uptake (V̇O2max); 2) a cycling workload constant test at moderate domain (90% ventilatory threshold); 3) a cycling workload constant test at severe domain (110% V̇O2max). Oxygen uptake and plasma lactate were measured during the tests. The contributions of the aerobic (AMET), anaerobic lactic (LAMET), and anaerobic alactic (ALMET) systems were calculated based on the oxygen uptake during exercise, the oxygen energy equivalents provided by lactate accumulation, and the fast component of excess post-exercise oxygen consumption, respectively. In order to assess the intra-investigator variation, four different investigators performed the analyses independently using GEDAE-LaB. A direct comparison with commercial software was also provided. All subjects completed 10 min of exercise at moderate domain, while the time to exhaustion at severe domain was 144 ± 65 s. The AMET, LAMET, and ALMET contributions during moderate domain were about 93, 2, and 5%, respectively. The AMET, LAMET, and ALMET contributions during severe domain were about 66, 21, and 13%, respectively. No statistical differences were found between the energy system contributions and energy expenditure obtained by GEDAE-LaB and commercial software for both moderate and severe domains (P > 0.05). The ICC revealed that these estimates were highly reliable among the four investigators for both moderate and severe domains (all ICC ≥ 0.94). These findings suggest that GEDAE-LaB is a free software easily comprehended by users minimally familiarized with adopted procedures for calculations of energetic profile using oxygen uptake and lactate accumulation during exercise. By

  17. Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distribution.

    Science.gov (United States)

    Boulougouris, Georgios C

    2014-05-15

    The evaluation of the free energy is essential in molecular simulation because it is intimately related with the existence of multiphase equilibrium. Recently, it was demonstrated that it is possible to evaluate the Helmholtz free energy using a single statistical ensemble along an entire isotherm by accounting for the "chemical work" of transforming each molecule, from an interacting one, to an ideal gas. In this work, we show that it is possible to perform such a free energy perturbation over a liquid vapor phase transition. Furthermore, we investigate the link between a general free energy perturbation scheme and the novel nonequilibrium theories of Crook's and Jarzinsky. We find that for finite systems away from the thermodynamic limit the second law of thermodynamics will always be an inequality for isothermal free energy perturbations, resulting always to a dissipated work that may tend to zero only in the thermodynamic limit. The work, the heat, and the entropy produced during a thermodynamic free energy perturbation can be viewed in the context of the Crooks and Jarzinsky formalism, revealing that for a given value of the ensemble average of the "irreversible" work, the minimum entropy production corresponded to a Gaussian distribution for the histogram of the work. We propose the evaluation of the free energy difference in any free energy perturbation based scheme on the average irreversible "chemical work" minus the dissipated work that can be calculated from the variance of the distribution of the logarithm of the work histogram, within the Gaussian approximation. As a consequence, using the Gaussian ansatz for the distribution of the "chemical work," accurate estimates for the chemical potential and the free energy of the system can be performed using much shorter simulations and avoiding the necessity of sampling the computational costly tails of the "chemical work." For a more general free energy perturbation scheme that the Gaussian ansatz may not be

  18. Experimental validation of decay heat calculation codes and associated nuclear data libraries for fusion energy

    International Nuclear Information System (INIS)

    Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro

    2001-01-01

    Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within ±10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the 92 Mo(n, 2n) 91g Mo reaction in FENDL, and lack of activation cross section data, e.g., the 138 Ba(n, 2n) 137m Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)

  19. Experimental validation of decay heat calculation codes and associated nuclear data libraries for fusion energy

    Energy Technology Data Exchange (ETDEWEB)

    Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2001-01-01

    Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within {+-}10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the {sup 92}Mo(n, 2n){sup 91g}Mo reaction in FENDL, and lack of activation cross section data, e.g., the {sup 138}Ba(n, 2n){sup 137m}Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)

  20. Continuous energy Monte Carlo calculations for randomly distributed spherical fuels based on statistical geometry model

    Energy Technology Data Exchange (ETDEWEB)

    Murata, Isao [Osaka Univ., Suita (Japan); Mori, Takamasa; Nakagawa, Masayuki; Itakura, Hirofumi

    1996-03-01

    The method to calculate neutronics parameters of a core composed of randomly distributed spherical fuels has been developed based on a statistical geometry model with a continuous energy Monte Carlo method. This method was implemented in a general purpose Monte Carlo code MCNP, and a new code MCNP-CFP had been developed. This paper describes the model and method how to use it and the validation results. In the Monte Carlo calculation, the location of a spherical fuel is sampled probabilistically along the particle flight path from the spatial probability distribution of spherical fuels, called nearest neighbor distribution (NND). This sampling method was validated through the following two comparisons: (1) Calculations of inventory of coated fuel particles (CFPs) in a fuel compact by both track length estimator and direct evaluation method, and (2) Criticality calculations for ordered packed geometries. This method was also confined by applying to an analysis of the critical assembly experiment at VHTRC. The method established in the present study is quite unique so as to a probabilistic model of the geometry with a great number of spherical fuels distributed randomly. Realizing the speed-up by vector or parallel computations in future, it is expected to be widely used in calculation of a nuclear reactor core, especially HTGR cores. (author).

  1. A novel method of calculating the energy deposition curve of nanosecond pulsed surface dielectric barrier discharge

    International Nuclear Information System (INIS)

    He, Kun; Wang, Xinying; Lu, Jiayu; Cui, Quansheng; Pang, Lei; Di, Dongxu; Zhang, Qiaogen

    2015-01-01

    To obtain the energy deposition curve is very important in the fields to which nanosecond pulse dielectric barrier discharges (NPDBDs) are applied. It helps the understanding of the discharge physics and fast gas heating. In this paper, an equivalent circuit model, composed of three capacitances, is introduced and a method of calculating the energy deposition curve is proposed for a nanosecond pulse surface dielectric barrier discharge (NPSDBD) plasma actuator. The capacitance C d and the energy deposition curve E R are determined by mathematically proving that the mapping from C d to E R is bijective and numerically searching one C d that satisfies the requirement for E R to be a monotonically non-decreasing function. It is found that the value of capacitance C d varies with the amplitude of applied pulse voltage due to the change of discharge area and is dependent on the polarity of applied voltage. The bijectiveness of the mapping from C d to E R in nanosecond pulse volumetric dielectric barrier discharge (NPVDBD) is demonstrated and the feasibility of the application of the new method to NPVDBD is validated. This preliminarily shows a high possibility of developing a unified approach to calculate the energy deposition curve in NPDBD. (paper)

  2. Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review

    Science.gov (United States)

    Miao, Yinglong; McCammon, J. Andrew

    2016-01-01

    Free energy calculations are central to understanding the structure, dynamics and function of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded as one of the main sources of error. Many enhanced sampling techniques have been developed to address this issue. Notably, enhanced sampling methods based on biasing collective variables (CVs), including the widely used umbrella sampling, adaptive biasing force and metadynamics, have been discussed in a recent excellent review (Abrams and Bussi, Entropy, 2014). Here, we aim to review enhanced sampling methods that do not require predefined system-dependent CVs for biomolecular simulations and as such do not suffer from the hidden energy barrier problem as encountered in the CV-biasing methods. These methods include, but are not limited to, replica exchange/parallel tempering, self-guided molecular/Langevin dynamics, essential energy space random walk and accelerated molecular dynamics. While it is overwhelming to describe all details of each method, we provide a summary of the methods along with the applications and offer our perspectives. We conclude with challenges and prospects of the unconstrained enhanced sampling methods for accurate biomolecular free energy calculations. PMID:27453631

  3. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    International Nuclear Information System (INIS)

    Giovan, Stefan M.; Scharein, Robert G.; Hanke, Andreas; Levene, Stephen D.

    2014-01-01

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases

  4. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    Energy Technology Data Exchange (ETDEWEB)

    Giovan, Stefan M. [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Scharein, Robert G. [Hypnagogic Software, Vancouver, British Columbia V6K 1V6 (Canada); Hanke, Andreas [Department of Physics and Astronomy, University of Texas at Brownsville, Brownsville, Texas 78520 (United States); Levene, Stephen D., E-mail: sdlevene@utdallas.edu [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Bioengineering, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Physics, University of Texas at Dallas, Richardson, Texas 75083 (United States)

    2014-11-07

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases.

  5. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  6. Monte Carlo dose calculation improvements for low energy electron beams using eMC

    International Nuclear Information System (INIS)

    Fix, Michael K; Frei, Daniel; Volken, Werner; Born, Ernst J; Manser, Peter; Neuenschwander, Hans

    2010-01-01

    The electron Monte Carlo (eMC) dose calculation algorithm in Eclipse (Varian Medical Systems) is based on the macro MC method and is able to predict dose distributions for high energy electron beams with high accuracy. However, there are limitations for low energy electron beams. This work aims to improve the accuracy of the dose calculation using eMC for 4 and 6 MeV electron beams of Varian linear accelerators. Improvements implemented into the eMC include (1) improved determination of the initial electron energy spectrum by increased resolution of mono-energetic depth dose curves used during beam configuration; (2) inclusion of all the scrapers of the applicator in the beam model; (3) reduction of the maximum size of the sphere to be selected within the macro MC transport when the energy of the incident electron is below certain thresholds. The impact of these changes in eMC is investigated by comparing calculated dose distributions for 4 and 6 MeV electron beams at source to surface distance (SSD) of 100 and 110 cm with applicators ranging from 6 x 6 to 25 x 25 cm 2 of a Varian Clinac 2300C/D with the corresponding measurements. Dose differences between calculated and measured absolute depth dose curves are reduced from 6% to less than 1.5% for both energies and all applicators considered at SSD of 100 cm. Using the original eMC implementation, absolute dose profiles at depths of 1 cm, d max and R50 in water lead to dose differences of up to 8% for applicators larger than 15 x 15 cm 2 at SSD 100 cm. Those differences are now reduced to less than 2% for all dose profiles investigated when the improved version of eMC is used. At SSD of 110 cm the dose difference for the original eMC version is even more pronounced and can be larger than 10%. Those differences are reduced to within 2% or 2 mm with the improved version of eMC. In this work several enhancements were made in the eMC algorithm leading to significant improvements in the accuracy of the dose calculation

  7. Monte Carlo dose calculation improvements for low energy electron beams using eMC.

    Science.gov (United States)

    Fix, Michael K; Frei, Daniel; Volken, Werner; Neuenschwander, Hans; Born, Ernst J; Manser, Peter

    2010-08-21

    The electron Monte Carlo (eMC) dose calculation algorithm in Eclipse (Varian Medical Systems) is based on the macro MC method and is able to predict dose distributions for high energy electron beams with high accuracy. However, there are limitations for low energy electron beams. This work aims to improve the accuracy of the dose calculation using eMC for 4 and 6 MeV electron beams of Varian linear accelerators. Improvements implemented into the eMC include (1) improved determination of the initial electron energy spectrum by increased resolution of mono-energetic depth dose curves used during beam configuration; (2) inclusion of all the scrapers of the applicator in the beam model; (3) reduction of the maximum size of the sphere to be selected within the macro MC transport when the energy of the incident electron is below certain thresholds. The impact of these changes in eMC is investigated by comparing calculated dose distributions for 4 and 6 MeV electron beams at source to surface distance (SSD) of 100 and 110 cm with applicators ranging from 6 x 6 to 25 x 25 cm(2) of a Varian Clinac 2300C/D with the corresponding measurements. Dose differences between calculated and measured absolute depth dose curves are reduced from 6% to less than 1.5% for both energies and all applicators considered at SSD of 100 cm. Using the original eMC implementation, absolute dose profiles at depths of 1 cm, d(max) and R50 in water lead to dose differences of up to 8% for applicators larger than 15 x 15 cm(2) at SSD 100 cm. Those differences are now reduced to less than 2% for all dose profiles investigated when the improved version of eMC is used. At SSD of 110 cm the dose difference for the original eMC version is even more pronounced and can be larger than 10%. Those differences are reduced to within 2% or 2 mm with the improved version of eMC. In this work several enhancements were made in the eMC algorithm leading to significant improvements in the accuracy of the dose

  8. Determination of the total neutron cross section using average energy shift method for filtered neutron beam

    Directory of Open Access Journals (Sweden)

    О. О. Gritzay

    2016-12-01

    Full Text Available Development of the technique for determination of the total neutron cross sections from the measurements of sample transmission by filtered neutrons, scattered on hydrogen is described. One of the methods of the transmission determination TH52Cr from the measurements of 52Cr sample, using average energy shift method for filtered neutron beam is presented. Using two methods of the experimental data processing, one of which is presented in this paper (another in [1], there is presented a set of transmissions, obtained for different samples and for different measurement angles. Two methods are fundamentally different; therefore, we can consider the obtained processing results, using these methods as independent. In future, obtained set of transmissions is planned to be used for determination of the parameters E0, Гn and R/ of the resonance 52Cr at the energy of 50 keV.

  9. Measurement of the energy dependence of the total photon-proton cross section at HERA

    Energy Technology Data Exchange (ETDEWEB)

    Abramowicz, H. [Tel Aviv Univ. (Israel). Raymond and Beverly Sackler Faculty of Exact Sciences; Univ. Coll. London (United Kingdom); Krakow Univ. of Technology (Poland). Faculty of Physics, Mathematics and Applied Computer Science; Abt, I. [Max-Planck-Institut fuer Physik, Muenchen (Germany); Adamczyk, L. [AGH-Univ. of Science and Technology, Cracow (PL). Faculty of Physics and Applied Computer Science] (and others)

    2010-10-15

    The energy dependence of the photon-proton total cross section, {sigma}{sub tot}{sup {gamma}}{sup p}, was determined from e{sup +}p scattering data collected with the ZEUS detector at HERA at three values of the center-of-mass energy, W, of the {gamma}p system in the range 194

  10. Calculations of total fusion power and spatial distribution of emissivity for a D-T thermal plasma

    International Nuclear Information System (INIS)

    Batistoni, P.; Pillon, M.

    1987-01-01

    The preliminary project of a diagnostic tool to measure the neutron emissivity profile for NET (Next European Torus) with an array of collimators is presented. With the help of a neutron transport code the maximum possible number of collimators, compatible with the crosstalk noise and the space available in the NET 2.2.B is determined within these constraints. An array of 17 collimators can be used, and some experimental results are simulated using a Monte Carlo code. These results are analyzed and an inversion procedure is used to obtain the emissivity profile and evaluate the total fusion power. The results show that the total fusion power can be measured within 10% for different emission profiles

  11. Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Zhan, Chang-Guo; Dixon, David A.

    2001-01-01

    The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

  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. An intranuclear cascade calculation of high-energy heavy-ion interactions

    International Nuclear Information System (INIS)

    Yariv, Y.; Fraenkel, Z.

    1979-01-01

    The intranuclear cascade model of Chen is extended to high-energy reactions between two heavy ions. The results of the calculations are compared with experimental results for the inclusive proton and pion cross sections, two-particle correlations, particle multiplicity distributions and spallation cross section distributions from light ( 12 C+ 12 C) to heavy( 40 Ar + 238 U) projectile-target systems in the laboratory bombarding energy range E/A=250-1000 MeV. The comparison shows that the model is fairly successful in reproducing the various aspects of high-energy reactions between heavy ions. It is also shown that the assumption that high particle multiplicities are indicative of ''central'' (small impact parameter) collisions are well founded for heavy projectile-target systems. (B.G.)

  14. Research on a wavefront aberration calculation method for a laser energy gradient attenuator

    International Nuclear Information System (INIS)

    Dong, Tingting; Han, Xu; Chen, Chi; Fu, Yuegang; Li, Ming

    2013-01-01

    When a laser energy gradient attenuator is working, there is an inhomogeneous temperature distribution in the whole of the glass because of the non-uniform light energy absorption. This will lead to optical performance reduction. An integrated opto-thermal–mechanical method is proposed to calculate the wavefront aberration for analysis of the thermal effect of the system. Non-sequential optical analysis is used for computing the absorbed energy distribution. The finite element analysis program solves the temperature distribution and the deformations of nodes on the surfaces. An interface routine is created to fit the surface shape and the index field, and extended Zernike polynomials are introduced to get a higher fitting precision. Finally, the parameters are imported to the CodeV optical design program automatically, and the user defined gradient index material is ray traced to obtain the wavefront aberration. The method can also be used in other optical systems for thermal effect analysis. (letter)

  15. Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

    DEFF Research Database (Denmark)

    Christensen, I T; Jørgensen, Flemming Steen

    1997-01-01

    A general strategy for performing energy minimization of proteins using the SYBYL molecular modelling program has been developed. The influence of several variables including energy minimization procedure, solvation, dielectric function and dielectric constant have been investigated in order...... to develop a general method, which is capable of producing high quality protein structures. Avian pancreatic polypeptide (APP) and bovine pancreatic phospholipase A2 (BP PLA2) were selected for the calculations, because high quality X-ray structures exist and because all classes of secondary structure...... for this protein. Energy minimized structures of the trimeric PLA2 from Indian cobra (N.n.n. PLA2) were used for assessing the impact of protein-protein interactions. Based on the above mentioned criteria, it could be concluded that using the following conditions: Dielectric constant epsilon = 4 or 20; a distance...

  16. Solar total energy: large scale experiment, Shenandoah, Georgia Site. Annual report, June 1978-June 1979

    Energy Technology Data Exchange (ETDEWEB)

    Ney, E.J.

    1979-07-01

    A background summary and a complete description of the progress and current status of activities relative to the Cooperative Agreement for the Solar Total Energy - Large Scale Experiment at the Bleyle Knitwear Plant at Shenandoah, Georgia are presented. A statement of objectives and an abstract of progress to date are included. This is followed by a short introduction containing a project overview, a summary of the participants and their respective roles, a brief description of the Solar Total Energy System (STES) design concept, and a chronological summary of progress to date. A general description of the site is given, a detailed report of progress is reported, and drawings and equipment lists are included. The closed-loop solar energy system planned for Shenandoah begins with circulation of Syltherm 800, a heat transfer fluid of the Dow-Corning Corporation, through the receiver tubes of a parabolic dish solar collector field. As solar energy is focused on the receivers, the heat transfer fluid is heated to approximately 399/sup 0/C (750/sup 0/F) and is pumped to a heat exchanger for immediate use, or to a thermal storage system for later use. Once in the heat exchanger, the fluid heats a working fluid that produces the steam required for operating the turbine. After performing this task, the heat transfer fluid returns to the collectors to repeat the cycle, while the steam turbine-generator system supplies the electrical demands for the knitwear plant and the STES. During STES operation, maximum thermal and electrical requirements of the application are expected to be at 1.08 MWth and 161 kWe, respectively. During the power generation phase, some of the steam is extracted for use as process steam in the knitwear manufacturing process, while exhaust steam from the turbine is passed through a condenser to produce hot water for heating, domestic use, and absorption air conditioning. (WHK)

  17. Analytic properties of the relativistic Thomas-Fermi equation and the total energy of atomic ions

    International Nuclear Information System (INIS)

    March, N.H.; Senatore, G.

    1985-06-01

    The analytic properties of solutions of the relativistic Thomas-Fermi equation which tend to zero at infinity are first examined, the neutral atom solution being a member of this class. A new length is shown to enter the theory, proportional to the square root of the fine structure constant. This information is used to develop a perturbation expansion around the neutral atom solution, corresponding to positive atomic ions with finite but large radii. The limiting law relating ionic radius to the degree of ionization is thereby displayed in functional form, and solved explicitly to lowest order in the fine structure constant. To embrace this knowledge of heavy positive ions, as well as results from the one-electron Dirac equation, a proposal is then advanced as to the analytic form of the relativistic total energy E(Z,N) of an atomic ion with nuclear charge Ze and total number of electrons N. The fact that, for N>1, the nucleus is known only to bind Z+n electrons, where n is 1 or 2, indicates non-analyticity in the complex Z plane, represented by a circle of radius Z approx.= N. Such non-analyticity is also a property of the non-relativistic energy derived from the many-electron Schroedinger equation. The relativistic theory, however, must also embody a second type of non-analyticity associated with the known property for N=1 that the Dirac equation predicts electron-positron pair production when the electronic binding energy becomes equal to twice the electron rest mass energy. This corresponds to a second circle of non-analyticity in E(Z,N), and hence to a Taylor-Laurent expansion of this quantity in the atomic number Z. The relation of this expansion to the Layzer-Bahcall series is finally discussed. (author)

  18. The influence of x-ray energy on lung dose uniformity in total-body irradiation

    International Nuclear Information System (INIS)

    Ekstrand, Kenneth; Greven, Kathryn; Wu Qingrong

    1997-01-01

    Purpose: In this study we examine the influence of x-ray energy on the uniformity of the dose within the lung in total-body irradiation treatments in which partial transmission blocks are used to control the lung dose. Methods and Materials: A solid water phantom with a cork insert to simulate a lung was irradiated by x-rays with energies of either 6, 10, or 18 MV. The source to phantom distance was 3.9 meters. The cork insert was either 10 cm wide or 6 cm wide. Partial transmission blocks with transmission factors of 50% were placed anterior to the cork insert. The blocks were either 8 or 4 cm in width. Kodak XV-2 film was placed in the midline of the phantom to record the dose. Midplane dose profiles were measured with a densitometer. Results: For the 10 cm wide cork insert the uniformity of the dose over 80% of the block width varied from 6.6% for the 6 MV x-rays to 12.2% for the 18 MV x-rays. For the 6 cm wide cork insert the uniformity was comparable for all three x-ray energies, but for 18 MV the central dose increased by 9.4% compared to the 10 cm wide insert. Conclusion: Many factors must be considered in optimizing the dose for total-body irradiation. This study suggests that for AP/PA techniques lung dose uniformity is superior with 6 MV irradiation. The blanket recommendation that the highest x-ray energy be used in TBI is not valid for all situations

  19. Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

    Science.gov (United States)

    Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

    2018-04-01

    Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

  20. Calculated energy distributions for light 0.25--18-keV ions scattered from solid surfaces

    International Nuclear Information System (INIS)

    Robinson, J.E.; Harms, A.A.; Karapetsas, S.K.

    1975-01-01

    Scattered energy distributions are calculated for light ions incident on Nb and Mo surfaces of interest for controlled nulcear fusion reactors. The scattered energy is found to vary as a function of the reflection coefficient between a multiple-collision limit at low energies and a single-collision Rutherford scattering limit at high energies. High-energy peaking of the scattered particle distributions is also found for low incident energies