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)
Guidelines for the analysis of free energy calculations.
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.
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
International Nuclear Information System (INIS)
1988-01-01
The Energy Show is a new look at the problems of world energy, where our supplies come from, now and in the future. The programme looks at how we need energy to maintain our standards of living. Energy supply is shown as the complicated set of problems it is - that Fossil Fuels are both raw materials and energy sources, that some 'alternatives' so readily suggested as practical options are in reality a long way from being effective. (author)
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)
Landfill Gas Energy Benefits Calculator
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.
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)
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)
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)
Good Practices in Free-energy Calculations
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.
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
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.
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.
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
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
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...
The calculations of small molecular conformation energy differences by density functional method
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.
Calculating Free Energies Using Average Force
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.
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)
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.
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
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
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
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
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
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)
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)
International Nuclear Information System (INIS)
Chang, J.-K.; Nam, Y.-M.; Kim, J.-L.; Chang, S.-Y.; Kim, B.-H.
2001-01-01
The energy dependence of a CaSO 4 :Dy TL phosphor for 21 monoenergetic photons of energy ranging from 0.01 to 3 MeV was calculated by using MCNP4A code. The calculation results show good agreement with those of other authors within ± 5% relative error. Calculations and experiments are also performed to determine the energy dependence of CaSO 4 : Dy phosphor with Dy concentrations from 0.01 to 1.5 mol %, and with the compositions of TL-Teflon from 10 to 90 wt %. The calculated energy responses show good agreement with the experiment results within ± 20% relative error except for a concentration lower than 0.1 mol % Dy and the low energy regions of M30 (Eave.=20 keV) and M60 (Eave.=34 keV). For the TL-Teflon mixture, the energy dependence shows an decreasing trend with the increase of Teflon concentration in MCNP calculation but shows no dependence for TL-Teflon mixture proportions in experiment. These differences are due to the non-homogeneous distribution of Dy concentration and the effect of large grain size in the phosphors. The energy dependence of the 30 wt/o CaSO 4 (0.1 mol%;Dy) and 70 wt/o Teflon that is placed behind the filters of plastic, aluminum, copper, tin and lead with a thickness from 0.1 to 2 mm were calculated, respectively
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%....
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
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
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
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)
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
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
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...
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
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...
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...
International Nuclear Information System (INIS)
Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang
2014-01-01
The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling
Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang
2014-10-14
The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.
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.)
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
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
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.
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
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.
Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).
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.
Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.
Ding, Xinqiang; Vilseck, Jonah Z; Hayes, Ryan L; Brooks, Charles L
2017-06-13
λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present article, we describe an alternative formulation of λ-dynamics that utilizes the Gibbs sampler framework, which we call Gibbs sampler-based λ-dynamics (GSLD). GSLD, like traditional λ-dynamics, can be readily extended to calculate free energy differences between multiple ligands in one simulation. We also introduce a new free energy estimator, the Rao-Blackwell estimator (RBE), for use in conjunction with GSLD. Compared with the current empirical estimator, the advantage of RBE is that RBE is an unbiased estimator and its variance is usually smaller than the current empirical estimator. We also show that the multistate Bennett acceptance ratio equation or the unbinned weighted histogram analysis method equation can be derived using the RBE. We illustrate the use and performance of this new free energy computational framework by application to a simple harmonic system as well as relevant calculations of small molecule relative free energies of solvation and binding to a protein receptor. Our findings demonstrate consistent and improved performance compared with conventional alchemical free energy methods.
A Python tool to set up relative free energy calculations in GROMACS.
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.
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.
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.
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.
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
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)
Using the fast fourier transform in binding free energy calculations.
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.
Theoretical calculation of n + {sup 59}Co reaction in energy region up to 100 MeV
Energy Technology Data Exchange (ETDEWEB)
Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
A set of neutron optical potential parameters for {sup 59}Co in energy region of 2{approx}100 MeV was obtained based on concerned experimental data. Various cross sections of n + {sup 59}Co reactions were calculated and predicted. The calculated results show that the activation products {sup 58,57}Co, {sup 59}Fe and {sup 56}Mn are main neutron monitor reaction products for n + {sup 59}Co reaction in energy range up to 100 MeV. {sup 54}Mn production reaction can be a promising neutron monitor reaction in the energy region from 30 to 100 MeV. (6 figs.).
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)
Polarizable atomistic calculation of site energy disorder in amorphous Alq3.
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.
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.
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
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
Gonzales, Matthew Alejandro
version of MCNP6. Temperature feedback results from the cross sections themselves, changes in the probability density functions, as well as changes in the density of the materials. The focus of this work is specific to the Doppler temperature feedback which result from Doppler broadening of cross sections as well as changes in the probability density function within the scattering kernel. This method is compared against published results using Mosteller's numerical benchmark to show accurate evaluations of the Doppler temperature coefficient, fuel assembly calculations, and a benchmark solution based on the heavy gas model for free-gas elastic scattering. An infinite medium benchmark for neutron free gas elastic scattering for large scattering ratios and constant absorption cross section has been developed using the heavy gas model. An exact closed form solution for the neutron energy spectrum is obtained in terms of the confluent hypergeometric function and compared against spectra for the free gas scattering model in MCNP6. Results show a quick increase in convergence of the analytic energy spectrum to the MCNP6 code with increasing target size, showing absolute relative differences of less than 5% for neutrons scattering with carbon. The analytic solution has been generalized to accommodate piecewise constant in energy absorption cross section to produce temperature feedback. Results reinforce the constraints in which heavy gas theory may be applied resulting in a significant target size to accommodate increasing cross section structure. The energy dependent piecewise constant cross section heavy gas model was used to produce a benchmark calculation of the Doppler temperature coefficient to show accurate calculations when using the adjoint-weighted method. Results show the Doppler temperature coefficient using adjoint weighting and cross section derivatives accurately obtains the correct solution within statistics as well as reduce computer runtimes by a factor of 50.
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
Advancing Drug Discovery through Enhanced Free Energy Calculations.
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
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
Homayoon, Zahra
2014-09-28
A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.
Homayoon, Zahra
2014-09-01
A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.
International Nuclear Information System (INIS)
Homayoon, Zahra
2014-01-01
A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO + (H 2 O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO + (H 2 O) and NO + (D 2 O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO + (H 2 O) and NO + (D 2 O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO + (H 2 O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing
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
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.
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
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)
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
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....
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.)
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.
Hartree-Fock calculation of nuclear binding energy of sodium isotopes
International Nuclear Information System (INIS)
Campi, X.; Flocard, H.
1975-01-01
Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr
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
Non-Equilibrium Properties from Equilibrium Free Energy Calculations
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.
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.
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...
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.)
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)
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.
Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A
2015-10-26
Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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
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)
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.
Zero-point energy constraint in quasi-classical trajectory calculations.
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.
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.
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.
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.
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...
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
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)
Directory of Open Access Journals (Sweden)
Wim Buijs
2012-01-01
Full Text Available Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
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
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.
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...
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
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 ...
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.
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
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
International Nuclear Information System (INIS)
Tan Zhenyu; Xia Yueyuan; Liu Xiangdong; Zhao Mingwen; Zhang Liming
2009-01-01
A new calculation of the stopping powers (SP) and inelastic mean free paths (IMFP) for electrons in toluene at energies below 10 keV has been presented. The calculation is based on the dielectric model and on an empirical evaluation approach of optical energy loss function (OELF). The reliability for the evaluated OELFs of several hydrocarbons with available experimental optical data has been systematically checked. For toluene, using the empirical OELF, the evaluated mean ionization potential, is compared with that given by Bragg's rule, and the calculated SP at 10 keV is also compared with the Bethe-Bloch prediction. The present results for SP and IMFP provide an alternative basic data for the study on the energy deposition of low-energy electrons transport through toluene, and also show that the method used in this work may be a good one for evaluating the SP and IMFP for hydrocarbons
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
Calculation and Measurement of Low-Energy Radiative Moller Scattering
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.
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
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)
Verification of the DUCT-III for calculation of high energy neutron streaming
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.
Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S
2010-09-01
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.
Continuous energy Monte Carlo method based homogenization multi-group constants calculation
International Nuclear Information System (INIS)
Li Mancang; Wang Kan; Yao Dong
2012-01-01
The efficiency of the standard two-step reactor physics calculation relies on the accuracy of multi-group constants from the assembly-level homogenization process. In contrast to the traditional deterministic methods, generating the homogenization cross sections via Monte Carlo method overcomes the difficulties in geometry and treats energy in continuum, thus provides more accuracy parameters. Besides, the same code and data bank can be used for a wide range of applications, resulting in the versatility using Monte Carlo codes for homogenization. As the first stage to realize Monte Carlo based lattice homogenization, the track length scheme is used as the foundation of cross section generation, which is straight forward. The scattering matrix and Legendre components, however, require special techniques. The Scattering Event method was proposed to solve the problem. There are no continuous energy counterparts in the Monte Carlo calculation for neutron diffusion coefficients. P 1 cross sections were used to calculate the diffusion coefficients for diffusion reactor simulator codes. B N theory is applied to take the leakage effect into account when the infinite lattice of identical symmetric motives is assumed. The MCMC code was developed and the code was applied in four assembly configurations to assess the accuracy and the applicability. At core-level, A PWR prototype core is examined. The results show that the Monte Carlo based multi-group constants behave well in average. The method could be applied to complicated configuration nuclear reactor core to gain higher accuracy. (authors)
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
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.)
Exchange interaction in the heavy rare-earth metals calculated from energy bands
International Nuclear Information System (INIS)
Lindgard, P.A.; Liu, S.H.
1973-01-01
The exchange interaction in the ordered phases was calculated and found to be significantly influenced by the magnetic perturbation of the conduction electron states. The exchange interaction is intrinsically temperature dependent and is anisotropic. The effect explains how it is possible to have a spiral phase of Tb, although spin wave measurements show no maximum in J/sub q/ for q not equal to 0. The energy difference between the ferromagnetic and spiral phases is of correct order of magnitude to be counterbalanced by the magnetoelastic energy. The wave vector dependent matrix element is found to be similar for Gd, Tb, Dy, and Er with a narrow central conduction electron contribution and a flat region. (U.S.)
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
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.
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
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
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
Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations
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...
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.
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.
Energy Technology Data Exchange (ETDEWEB)
Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)
2014-09-28
A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.
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
Muhammed, Zahed; Arai, Satoshi; Saijo, Shinya; Yamato, Ichiro; Murata, Takeshi; Suenaga, Atsushi
2012-07-01
Vacuolar ATPase (V-ATPase) of Enterococcus hirae is composed of a soluble catalytic domain (V₁; NtpA₃-B₃-D-G) and an integral membrane domain (V₀; NtpI-K₁₀) connected by a central and two peripheral stalks (NtpC, NtpD-G and NtpE-F). Recently nucleotide binding of catalytic NtpA monomer has been reported (Arai et al.). In the present study, we calculated the nucleotide binding affinity of NtpA by molecular dynamics (MD) simulation/free energy calculation using MM-GBSA approach based on homology modeled structure of NtpA monomer docked with ATP analogue, adenosine 5'-[β, γ-imido] triphosphate (AMP-PNP). The calculated binding free energies showed qualitatively good agreement with experimental data. The calculation was cross-validated further by the rigorous method, thermodynamic integration (TI) simulation. Finally, the interaction between NtpA and nucleotides at the atomic level was investigated by the analyses of components of free energy and the optimized model structures obtained from MD simulations, suggesting that electrostatic contribution is responsible for the difference in nucleotide binding to NtpA monomer. This is the first observation and suggestion to explain the difference of nucleotide binding properties in V-ATPase NtpA subunit, and our method can be a valuable primary step to predict nucleotide binding affinity to other subunits (NtpAB, NtpA₃B₃) and to explore subunit interactions and eventually may help to understand energy transduction mechanism of E. hirae V-ATPase. Copyright © 2012 Elsevier Inc. All rights reserved.
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
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.
DEFF Research Database (Denmark)
Mørck, Ove; Thomsen, K.E.; Rose, J.
2012-01-01
-chip heating plant has been added. The project demonstrates the benefits of ultra-low-energy buildings integrated with biomass- and solar heating energy supply. The CLASS1 project involves 4 other countries: Estonia, France, Italy and Romania. These countries develop training activities based on the results......In 2007 the Class1 project commenced. Originally, 442 dwellings were to be designed and constructed as "low-energy class 1" houses according to requirements set by the Municipality of Egedal/Denmark. This means that the energy consumption is 50% below the existing energy regulations. 65 dwellings...... and experiences gained from the Danish housing projects. This paper describes the comparisons between measured and calculated energy consumption in a social housing settlement and in a detached single-family house. Results show relatively large discrepancies between measured and calculated results...
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...
Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems
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.
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)
Wang, Bo; Li, Liwei; Hurley, Thomas D; Meroueh, Samy O
2013-10-28
End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal·mol(-1) highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10), but larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the nonpolar and entropy components, rather than a better representation of the electrostatics. The SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal-mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo, and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by prescoring
Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distribution.
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
Energy Technology Data Exchange (ETDEWEB)
NONE
2002-05-01
A working group driven by Electricite de France (EdF), Chauffage Fioul and Gaz de France (GdF) companies has been built with the sustain of several building engineering companies in order to clarify the use of the method of calculation of the global energy cost of buildings. This global cost is an economical decision help criterion among others. This press kit presents, first, the content of the method (input data, calculation of annual expenses, calculation of the global energy cost, display of results and limitations of the method). Then it fully describes the method and its appendixes necessary for its implementation: economical and financial context, general data of the project in progress, environmental data, occupation and comfort level, variants, investment cost of energy systems, investment cost for the structure linked with the energy system, investment cost for other invariant elements of the structure, calculation of consumptions (space heating, hot water, ventilation), maintenance costs (energy systems, structure), operation and exploitation costs, tariffs and consumption costs and taxes, actualized global cost, annualized global cost, comparison between variants. The method is applied to a council building of 23 flats taken as an example. (J.S.)
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
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
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)
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
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)
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
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.)
International Nuclear Information System (INIS)
Hadek, J.
1999-01-01
The paper gives a brief survey of the fifth three-dimensional dynamic Atomic Energy Research benchmark calculation results received with the code DYN3D/ATHLET at NRI Rez. This benchmark was defined at the seventh Atomic Energy Research Symposium (Hoernitz near Zittau, 1997). Its initiating event is a symmetrical break of the main steam header at the end of the first fuel cycle and hot shutdown conditions with one stuck out control rod group. The calculations were performed with the externally coupled codes ATHLET Mod.1.1 Cycle C and DYN3DH1.1/M3. The standard WWER-440/213 input deck of ATHLET code was adopted for benchmark purposes and for coupling with the code DYN3D. The first part of paper contains a brief characteristics of NPP input deck and reactor core model. The second part shows the time dependencies of important global and local parameters. In comparison with the results published at the eighth Atomic Energy Research Symposium (Bystrice nad Pernstejnem, 1998), the results published in this paper are based on improved ATHLET descriptions of control and safety systems. (Author)
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.
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.
International Nuclear Information System (INIS)
Awasthi, Neha; Ritschel, Thomas; Lipowsky, Reinhard; Knecht, Volker
2013-01-01
Highlights: • ΔG and K eq for NO 2 dimerization and NH 3 synthesis calculated via ab-initio methods. • Vis-á-vis experiments, W1 and CCSD(T) are accurate and G3B3 also does quite well. • CBS-APNO most accurate for NH 3 reaction but shows limitations in modeling NO 2 . • Temperature dependence of ΔG and K eq is calculated for the NH 3 reaction. • Good agreement of calculated K eq with experiments and the van’t Hoff approximation. -- Abstract: Standard quantum chemical methods are used for accurate calculation of thermochemical properties such as enthalpies of formation, entropies and Gibbs energies of formation. Equilibrium reactions are widely investigated and experimental measurements often lead to a range of reaction Gibbs energies and equilibrium constants. It is useful to calculate these equilibrium properties from quantum chemical methods in order to address the experimental differences. Furthermore, most standard calculation methods differ in accuracy and feasibility of the system size. Hence, a systematic comparison of equilibrium properties calculated with different numerical algorithms would provide a useful reference. We select two well-known gas phase equilibrium reactions with small molecules: covalent dimer formation of NO 2 (2NO 2 ⇌ N 2 O 4 ) and the synthesis of NH 3 (N 2 + 3 H 2 ⇌ 2NH 3 ). We test four quantum chemical methods denoted by G3B3, CBS-APNO, W1 and CCSD(T) with aug-cc-pVXZ basis sets (X = 2, 3, and 4), to obtain thermochemical data for NO 2 , N 2 O 4 , and NH 3 . The calculated standard formation Gibbs energies Δ f G° are used to calculate standard reaction Gibbs energies Δ r G° and standard equilibrium constants K eq for the two reactions. Standard formation enthalpies Δ f H° are calculated in a more reliable way using high-level methods such as W1 and CCSD(T). Standard entropies S° for the molecules are calculated well within the range of experiments for all methods, however, the values of standard formation
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.
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.
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)
Haqiqi, M. T.; Yuliansyah; Suwinarti, W.; Amirta, R.
2018-04-01
Short Rotation Coppice (SRC) system is an option to provide renewable and sustainable feedstock in generating electricity for rural area. Here in this study, we focussed on application of Response Surface Methodology (RSM) to simplify calculation protocols to point out wood chip production and energy potency from some tropical SRC species identified as Bauhinia purpurea, Bridelia tomentosa, Calliandra calothyrsus, Fagraea racemosa, Gliricidia sepium, Melastoma malabathricum, Piper aduncum, Vernonia amygdalina, Vernonia arborea and Vitex pinnata. The result showed that the highest calorific value was obtained from V. pinnata wood (19.97 MJ kg-1) due to its high lignin content (29.84 %, w/w). Our findings also indicated that the use of RSM for estimating energy-electricity of SRC wood had significant term regarding to the quadratic model (R2 = 0.953), whereas the solid-chip ratio prediction was accurate (R2 = 1.000). In the near future, the simple formula will be promising to calculate energy production easily from woody biomass, especially from SRC species.
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
4He binding energy calculation including full tensor-force effects
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.
Calculation of energy costs of composite biomass stirring at biogas stations
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.
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.
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.
2016-01-01
Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749
Towards accurate free energy calculations in ligand protein-binding studies.
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
Energy Technology Data Exchange (ETDEWEB)
Landry, Guillaume; Reniers, Brigitte; Murrer, Lars; Lutgens, Ludy; Bloemen-Van Gurp, Esther; Pignol, Jean-Philippe; Keller, Brian; Beaulieu, Luc; Verhaegen, Frank [Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands); Department of Radiation Oncology, Sunnybrook Health Sciences Centre, University of Toronto, Toronto, Ontario M4N 3M5 (Canada); Departement de Radio-Oncologie et Centre de Recherche en Cancerologie, de l' Universite Laval, CHUQ, Pavillon L' Hotel-Dieu de Quebec, Quebec G1R 2J6 (Canada) and Departement de Physique, de Genie Physique et d' Optique, Universite Laval, Quebec G1K 7P4 (Canada); Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands) and Medical Physics Unit, McGill University, Montreal General Hospital, Montreal, Quebec H3G 1A4 (Canada)
2010-10-15
Purpose: The objective of this work is to assess the sensitivity of Monte Carlo (MC) dose calculations to uncertainties in human tissue composition for a range of low photon energy brachytherapy sources: {sup 125}I, {sup 103}Pd, {sup 131}Cs, and an electronic brachytherapy source (EBS). The low energy photons emitted by these sources make the dosimetry sensitive to variations in tissue atomic number due to the dominance of the photoelectric effect. This work reports dose to a small mass of water in medium D{sub w,m} as opposed to dose to a small mass of medium in medium D{sub m,m}. Methods: Mean adipose, mammary gland, and breast tissues (as uniform mixture of the aforementioned tissues) are investigated as well as compositions corresponding to one standard deviation from the mean. Prostate mean compositions from three different literature sources are also investigated. Three sets of MC simulations are performed with the GEANT4 code: (1) Dose calculations for idealized TG-43-like spherical geometries using point sources. Radial dose profiles obtained in different media are compared to assess the influence of compositional uncertainties. (2) Dose calculations for four clinical prostate LDR brachytherapy permanent seed implants using {sup 125}I seeds (Model 2301, Best Medical, Springfield, VA). The effect of varying the prostate composition in the planning target volume (PTV) is investigated by comparing PTV D{sub 90} values. (3) Dose calculations for four clinical breast LDR brachytherapy permanent seed implants using {sup 103}Pd seeds (Model 2335, Best Medical). The effects of varying the adipose/gland ratio in the PTV and of varying the elemental composition of adipose and gland within one standard deviation of the assumed mean composition are investigated by comparing PTV D{sub 90} values. For (2) and (3), the influence of using the mass density from CT scans instead of unit mass density is also assessed. Results: Results from simulation (1) show that variations
Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations
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
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)
Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm
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
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)
Benchmark calculations with simple phantom for neutron dosimetry (2)
International Nuclear Information System (INIS)
Yukio, Sakamoto; Shuichi, Tsuda; Tatsuhiko, Sato; Nobuaki, Yoshizawa; Hideo, Hirayama
2004-01-01
Benchmark calculations for high-energy neutron dosimetry were undertaken after SATIF-5. Energy deposition in a cylindrical phantom with 100 cm radius and 30 cm depth was calculated for the irradiation of neutrons from 100 MeV to 10 GeV. Using the ICRU four-element loft tissue phantom and four single-element (hydrogen, carbon, nitrogen and oxygen) phantoms, the depth distributions of deposition energy and those total at the central region of phantoms within l cm radius and at the whole region of phantoms within 100 cm radius were calculated. The calculated results of FLUKA, MCNPX, MARS, HETC-3STEP and NMTC/JAM codes were compared. It was found that FLUKA, MARS and NMTC/JAM showed almost the same results. For the high-energy neutron incident, the MCNP-X results showed the largest ones in the total deposition energy and the HETC-3STEP results show'ed smallest ones. (author)
Calculation of neutron monitor reaction cross sections of {sup 90}Zr in energy region up to 100 MeV
Energy Technology Data Exchange (ETDEWEB)
Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
Many nuclear data for n + {sup 90}Zr reaction were calculated by using optical model evaporation model and exciton model. The program SPEC, including the first to the sixth particle emission processes, was used in our calculations. The calculated results show that the activation products {sup 89,88}Zr and {sup 88,87}Y are important neutron monitor reaction products for n + {sup 90}Zr reaction in energy range up to 100 MeV. (4 figs.).
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
International Nuclear Information System (INIS)
Eskandari, M.R.; Rezaie, B.
2005-01-01
A calculation of the ground-state energy and average distance between particles in the nonsymmetric muonic 3 He atom is given. We have used a wave function with one free parameter, which satisfies boundary conditions such as the behavior of the wave function when two particles are close to each other or far away. In the proposed wave function, the electron-muon correlation function is also considered. It has a correct behavior for r 12 tending to zero and infinity. The calculated values for the energy and expectation values of r 2n are compared with the multibox variational approach and the correlation function hyperspherical harmonic method. In addition, to show the importance and accuracy of approach used, the method is applied to evaluate the ground-state energy and average distance between the particles of nonsymmetric muonic 4 He atom. Our obtained results are very close to the values calculated by the mentioned methods and giving strong indications that the proposed wave functions, in addition to being very simple, provide relatively accurate values for the energy and expectation values of r 2n , emphasizing the importance of the local properties of the wave function
Graphical Calculation of Estimated Energy Expenditure in Burn Patients.
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.
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...
De Beer, Stephanie B A; Glättli, Alice; Hutzler, Johannes; Vermeulen, Nico P E; Oostenbrink, Chris
2011-07-30
4-Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one-step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. Copyright © 2011 Wiley Periodicals, Inc.
Methods for calculating energy and current requirements for industrial electron beam processing
International Nuclear Information System (INIS)
Cleland, M.R.; Farrell, J.P.
1976-01-01
The practical problems of determining electron beam parameters for industrial irradiation processes are discussed. To assist the radiation engineer in this task, the physical aspects of electron beam absorption are briefly described. Formulas are derived for calculating the surface dose in the treated material using the electron energy, beam current and the area thruput rate of the conveyor. For thick absorbers electron transport results are used to obtain the depth-dose distributions. From these the average dose in the material, anti D, and the beam power utilization efficiency, F/sub p/, can be found by integration over the distributions. These concepts can be used to relate the electron beam power to the mass thruput rate. Qualitatively, the thickness of the material determines the beam energy, the area thruput rate and surface dose determine the beam current while the mass thruput rate and average depth-dose determine the beam power requirements. Graphs are presented showing these relationships as a function of electron energy from 0.2 to 4.0 MeV for polystyrene. With this information, the determination of electron energy and current requirements is a relatively simple procedure
Sustainable manufacturing by calculating the energy demand during turning of AISI 1045 steel
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.
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
Hocine, Nora; Meignan, Michel; Masset, Hélène
2018-04-01
To better understand the risks of cumulative medical X-ray investigations and the possible causal role of contrast agent on the coronary artery wall, the correlation between iodinated contrast media and the increase of energy deposited in the coronary artery lumen as a function of iodine concentration and photon energy is investigated. The calculations of energy deposition have been performed using Monte Carlo (MC) simulation codes, namely PENetration and Energy LOss of Positrons and Electrons (PENELOPE) and Monte Carlo N-Particle eXtended (MCNPX). Exposure of a cylinder phantom, artery and a metal stent (AISI 316L) to several X-ray photon beams were simulated. For the energies used in cardiac imaging the energy deposited in the coronary artery lumen increases with the quantity of iodine. Monte Carlo calculations indicate a strong dependence of the energy enhancement factor (EEF) on photon energy and iodine concentration. The maximum value of EEF is equal to 25; this factor is showed for 83 keV and for 400 mg Iodine/mL. No significant impact of the stent is observed on the absorbed dose in the artery for incident X-ray beams with mean energies of 44, 48, 52 and 55 keV. A strong correlation was shown between the increase in the concentration of iodine and the energy deposited in the coronary artery lumen for the energies used in cardiac imaging and over the energy range between 44 and 55 keV. The data provided by this study could be useful for creating new medical imaging protocols to obtain better diagnostic information with a lower level of radiation exposure.
Free-Energy Calculations. A Mathematical Perspective
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.
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
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.
Energy Technology Data Exchange (ETDEWEB)
Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment
1998-03-01
In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)
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.
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)
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)
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
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.
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
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.
International Nuclear Information System (INIS)
Persliden, J.; Carlsson, G.A.
1984-01-01
In diagnostic examinations of the trunk and head, the energy imparted to the patient is related to the radiation risk. In this work, the energy imparted to laterally infinite, 10-300 mm thick water slabs by 5-300 keV photons is calculated using a Monte Carlo photon transport model. The energy imparted is also derived for energy spectra of primary photons relevant to diagnostic radiology. In addition to values of energy imparted, values of backscattered and transmitted energies, quantities primarily obtained in the transport calculations, are reported. Assumptions about coherent scattering are shown to be important for values of backscattered and transmitted energies but unimportant with respect to values of energy imparted. Comparisons are made with other Monte Carlo results from the literature. Discrepancies of 10-20% in some calculated quantities can be traced back to the use of different tabulations of interaction cross-sections by various authors. (author)
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)
Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics
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.
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.
Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle
2015-06-09
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
2016-01-01
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
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.
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
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)
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
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.
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.
Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review
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
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
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)
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)
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
Entropy Calculation of Reversible Mixing of Ideal Gases Shows Absence of Gibbs Paradox
Oleg Borodiouk; Vasili Tatarin
1999-01-01
Abstract: We consider the work of reversible mixing of ideal gases using a real process. Now assumptions were made concerning infinite shifts, infinite number of cycles and infinite work to provide an accurate calculation of entropy resulting from reversible mixing of ideal gases. We derived an equation showing the dependence of this entropy on the difference in potential of mixed gases, which is evidence for the absence of Gibbs' paradox.
International Nuclear Information System (INIS)
Helmrot, E.; Alm Carlsson, G.
1996-01-01
Calculations of absorbed dose in the silver bromide were compared with measurements of optical densities in Ultra-speed and Ektaspeed films for a broad range (25-145 kV) of X-ray energy. The calculated absorbed dose values were appropriately averaged over the complete photon energy spectrum, which was determined experimentally using a Compton spectrometer. For the whole range of tube potentials used, the measured optical densities of the films were found to be proportional to the mean absorbed dose in the AgBr grains calculated according to GREENING's theory. They were also found to be proportional to the collision kerma in silver bromide (K c,AgBr ) indicating proportionality between K c,AgBr and the mean absorbed dose in silver bromide. While GREENING's theory shows that the quotient of the mean absorbed dose in silver bromide and K c,AgBr varies with photon energy, this is not apparent when averaged over the broad (diagnostic) X-ray energy spectra used here. Alternatively, proportionality between K c,AgBr and the mean absorbed dose in silver bromide can be interpreted as resulting from a combination of the SPIERS-CHARLTON theory, valid at low photon energies ( c,AgBr (at the position of the film) independent of photon energy. The importance of taking the complete X-ray energy spectrum into full account in deriving K c,AgBr is clearly demonstrated, showing that the concept of effective energy must be used with care. (orig./HP)
A practical approach for the calculation of the activation energy of the sintering
Directory of Open Access Journals (Sweden)
Pouchly Vaclav
2016-01-01
Full Text Available Newly developed software for calculation of activation energy (Qs in the following of sintering using the Wang and Raj model is presented. To demonstrate the practical potential of the software and to evaluate the behaviour of the Qs during the sintering process, alumina and cubic zirconia ceramic compacts were prepared from nanometric powders. The results obtained with both materials are in agreement with previously published data calculated by different approaches. In the interval of interest (relative densities from 60 % to almost 100 % of theoretical density, both materials show similar behaviour. Three distinct regions can be seen: the initial constant values of Qs 868 kJ/mol and 762 kJ/mol for alumina and cubic zirconia, respectively; a region containing linear drop of Qs and the final region of constant Qs values 625 kJ/mol and 645 kJ/mol for alumina and cubic zirconia, respectively.
International Nuclear Information System (INIS)
Abe, K.; Abt, I.; Ahn, C.J.; Akagi, T.; Allen, N.J.; Ash, W.W.; Aston, D.; Baird, K.G.; Baltay, C.; Band, H.R.; Barakat, M.B.; Baranko, G.; Bardon, O.; Barklow, T.; Bazarko, A.O.; Ben-David, R.; Benvenuti, A.C.; Bienz, T.; Bilei, G.M.; Bisello, D.; Blaylock, G.; Bogart, J.R.; Bolton, T.; Bower, G.R.; Brau, J.E.; Breidenbach, M.; Bugg, W.M.; Burke, D.; Burnett, T.H.; Burrows, P.N.; Busza, W.; Calcaterra, A.; Caldwell, D.O.; Calloway, D.; Camanzi, B.; Carpinelli, M.; Cassell, R.; Castaldi, R.; Castro, A.; Cavalli-Sforza, M.; Church, E.; Cohn, H.O.; Coller, J.A.; Cook, V.; Cotton, R.; Cowan, R.F.; Coyne, D.G.; D'Oliveira, A.; Damerell, C.J.S.; Daoudi, M.; De Sangro, R.; De Simone, P.; Dell'Orso, R.; Dima, M.; Du, P.Y.C.; Dubois, R.; Eisenstein, B.I.; Elia, R.; Falciai, D.; Fan, C.; Fero, M.J.; Frey, R.; Furuno, K.; Gillman, T.; Gladding, G.; Gonzalez, S.; Hallewell, G.D.; Hart, E.L.; Hasegawa, Y.; Hedges, S.; Hertzbach, S.S.; Hildreth, M.D.; Huber, J.; Huffer, M.E.; Hughes, E.W.; Hwang, H.; Iwasaki, Y.; Jackson, D.J.; Jacques, P.; Jaros, J.; Johnson, A.S.; Johnson, J.R.; Johnson, R.A.; Junk, T.; Kajikawa, R.; Kalelkar, M.; Karliner, I.; Kawahara, H.; Kendall, H.W.; Kim, Y.; King, M.E.; King, R.; Kofler, R.R.; Krishna, N.M.; Kroeger, R.S.; Labs, J.F.; Langston, M.; Lath, A.; Lauber, J.A.; Leith, D.W.G.; Liu, X.; Loreti, M.; Lu, A.; Lynch, H.L.; Ma, J.; Mancinelli, G.; Manly, S.; Mantovani, G.; Markiewicz, T.W.; Maruyama, T.; Massetti, R.; Masuda, H.; Mazzucato, E.; McKemey, A.K.; Meadows, B.T.; Messner, R.; Mockett, P.M.; Moffeit, K.C.; Mours, B.; Mueller, G.; Muller, D.; Nagamine, T.; Nauenberg, U.; Neal, H.; Nussbaum, M.; Ohnishi, Y.; Osborne, L.S.; Panvini, R.S.; Park, H.; Pavel, T.J.; Peruzzi, I.; Piccolo, M.; Piemontese, L.; Pieroni, E.; Pitts, K.T.; Plano, R.J.; Prepost, R.; Prescott, C.Y.; Punkar, G.D.; Quigley, J.; Ratcliff, B.N.; Reeves, T.W.; Rensing, P.E.; Rochester, L.S.; Rothberg, J.E.; Rowson, P.C.; Russell, J.J.; Saxton, O.H.; Schalk, T.
1995-01-01
We have compared a new QCD calculation by Clay and Ellis of energy-energy correlations (EEC's) and their asymmetry (AEEC's) in e + e - annihilation into hadrons with data collected by the SLD experiment at SLAC. From fits of the new calculation, complete at O(α s 2 ), we obtained α s (M Z 2 )=0.1184±0.0031(expt)±0.0129(theory) (EEC) and α s (M Z 2 )=0.1120±0.0034(expt)±0.0036(theory) (AEEC). The EEC result is significantly lower than that obtained from comparable fits using the O(α s 2 ) calculation of Kunszt and Nason
Extended wave-packet model to calculate energy-loss moments of protons in matter
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.
A Gaussian quadrature method for total energy analysis in electronic state calculations
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.
Entropy Calculation of Reversible Mixing of Ideal Gases Shows Absence of Gibbs Paradox
Directory of Open Access Journals (Sweden)
Oleg Borodiouk
1999-05-01
Full Text Available Abstract: We consider the work of reversible mixing of ideal gases using a real process. Now assumptions were made concerning infinite shifts, infinite number of cycles and infinite work to provide an accurate calculation of entropy resulting from reversible mixing of ideal gases. We derived an equation showing the dependence of this entropy on the difference in potential of mixed gases, which is evidence for the absence of Gibbs' paradox.
First lattice calculation of the B-meson binding and kinetic energies
Crisafulli, M; Martinelli, G; Sachrajda, Christopher T C
1995-01-01
We present the first lattice calculation of the B-meson binding energy \\labar and of the kinetic energy -\\lambda_1/2 m_Q of the heavy-quark inside the pseudoscalar B-meson. This calculation has required the non-perturbative subtraction of the power divergences present in matrix elements of the Lagrangian operator \\bar h D_4 h and of the kinetic energy operator \\bar h \\vec D^2 h. The non-perturbative renormalisation of the relevant operators has been implemented by imposing suitable renormalisation conditions on quark matrix elements, in the Landau gauge. Our numerical results have been obtained from several independent numerical simulations at \\beta=6.0 and 6.2, and using, for the meson correlators, the results obtained by the APE group at the same values of \\beta. Our best estimate, obtained by combining results at different values of \\beta, is \\labar =190 \\err{50}{30} MeV. For the \\overline{MS} running mass, we obtain \\overline {m}_b(\\overline {m}_b) =4.17 \\pm 0.06 GeV, in reasonable agreement with previous...
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)
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
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)
TASK 2.5.4 DEVELOPMENT OF AN ENERGY SAVINGS CALCULATOR
Energy Technology Data Exchange (ETDEWEB)
Miller, William A [ORNL; New, Joshua Ryan [ORNL; Desjarlais, Andre Omer [ORNL; Huang, Joe [Lawrence Berkeley National Laboratory (LBNL); Erdem, Ender [Lawrence Berkeley National Laboratory (LBNL); Ronnen, Levinson [Lawrence Berkeley National Laboratory (LBNL)
2010-03-01
California s major energy utilities and the California Energy Commission (CEC) are seeking to allocate capital that yields the greatest return on investment for energy infrastructure that meets any part of the need for reliable supplies of energy. The utilities are keenly interested in knowing the amount of electrical energy savings that would occur if cool roof color materials are adopted in the building market. To meet this need the Oak Ridge National Laboratory and the Lawrence Berkeley National Laboratory (LBNL) have been collaborating on a Public Interest Energy Research (PIER) project to develop an industry-consensus energy-savings calculator. The task was coordinated with an ongoing effort supported by the DOE to develop one calculator to achieve both the DOE and the EPA objectives for deployment of cool roof products. Recent emphasis on domestic building energy use has made the work a top priority by the Department of Energy s (DOE) Building Technologies Program. The Roof Savings Calculator (RSC) tool is designed to help building owners, manufacturers, distributors, contractors and practitioners easily run complex simulations. The latest web technologies and usability design were employed to provide an easy input interface to an annual simulation of hour-by-hour, whole-building performance using the world-class simulation tools DOE-2.1E and AtticSim. Building defaults were assigned based on the best available statistical evidence and can provide energy and cost savings after the user selects nothing more than the building location. A key goal for the tool is to promote the energy benefits of cool color tile, metal and asphalt shingle roof products and other energy saving systems. The RSC tool focuses on applications for the roof and attic; however, the code conducts a whole building simulation that puts the energy and heat flows of the roof and attic into the perspective of the whole house. An annual simulation runs in about 30 sec. In addition to cool
Evaluation of signal energy calculation methods for a light-sharing SiPM-based PET detector
Energy Technology Data Exchange (ETDEWEB)
Wei, Qingyang [School of Automation and Electrical Engineering, University of Science & Technology Beijing, Beijing 100083 (China); Beijing Engineering Research Center of Industrial Spectrum Imaging, University of Science and Technology Beijing, Beijing 100083 (China); Ma, Tianyu; Xu, Tianpeng; Liu, Yaqiang; Wang, Shi [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Gu, Yu, E-mail: guyu@ustb.edu.cn [School of Automation and Electrical Engineering, University of Science & Technology Beijing, Beijing 100083 (China)
2017-03-11
Signals of a light-sharing positron emission tomography (PET) detector are commonly multiplexed to three analog pulses (E, X, and Y) and then digitally sampled. From this procedure, the signal energy that are critical to detector performance are obtained. In this paper, different signal energy calculation strategies for a self-developed SiPM-based PET detector, including pulse height and different integration methods, are evaluated in terms of energy resolution and spread of the crystal response in the flood histogram using a root-mean-squared (RMS) index. Results show that integrations outperform the pulse height. Integration using the maximum derivative value of the pulse E as the landmark point and 28 integrated points (448 ns) has the best performance in these evaluated methods for our detector. Detector performance in terms of energy and position is improved with this integration method. The proposed methodology is expected to be applicable for other light-sharing PET detectors.
Biogas - the calculable energy
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
The importance of geospatial data to calculate the optimal distribution of renewable energies
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
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.
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
International Nuclear Information System (INIS)
Matsunaka, Masayuki; Ohta, Masayuki; Miyamaru, Hiroyuki; Murata, Isao
2009-01-01
The fusion-fission (FF) hybrid reactor is a promising energy source that is thought to act as a bridge between the existing fission reactor and the genuine fusion reactor in the future. The burnup calculation system that aims at precise burnup calculations of a subcritical system was developed for the detailed design of the FF hybrid reactor, and the system consists of MCNP, ORIGEN, and postprocess codes. In the present study, the calculation system was substantially modified to improve the calculation accuracy and at the same time the calculation speed as well. The reaction rate estimation can be carried out accurately with the present system that uses track-length (TL) data in the continuous-energy treatment. As for the speed-up of the reaction rate calculation, a new TL data bunching scheme was developed so that only necessary TL data are used as long as the accuracy of the point-wise nuclear data is conserved. With the present system, an example analysis result for our proposed FF hybrid reactor is described, showing that the computation time could really be saved with the same accuracy as before. (author)
International Nuclear Information System (INIS)
Alsmiller, R.G. Jr.; Alsmiller, F.S.; Gabriel, T.A.; Hermann, O.W.; Bishop, B.L.
1988-01-01
The proposed Superconducting Super Collider (SSC) will have two circulating proton beams, each with an energy of 20 TeV. In order to perform detector and shield design calculations at these higher energies that are as accurate as possible, it is necessary to incorporate in the calculations the best available information on differential particle production from hadron-nucleus collisions. In this paper, the manner in which this has been done in the High-Energy Transport Code HETC will be described and calculated results obtained with the modified code will be compared with experimental data. 10 refs., 1 fig
Ab initio theoretical calculations of the electronic excitation energies of small water clusters.
Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro
2011-12-14
A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.
Calculation of the energy spectrum of atmospheric gamma-rays between 1 and 1000 MeV
International Nuclear Information System (INIS)
Martin, I.M.; Dutra, S.L.G.; Palmeira, R.A.R.
The energy spectrum of atmospheric gamma-rays at 4 g/cm 2 has been calculated for cut-off rigidities of 4.5, 10 and 16 GV. The considered processes for the production of these gamma-rays were the π 0 decay plus the bremsstrahlung from primary, secondary like splash and re-entrant albedo electrons. The calculations indicated that the spectrum could be fitted to a power law in energy, with the exponential index varying from 1.1 in the energy range 1 - 10 MeV, to 1.4 in the energy range 10 - 200 MeV and 1.8 in the energy range 200 - 1000 MeV. These results are discussed [pt
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....
Calculating p-values and their significances with the Energy Test for large datasets
Barter, W.; Burr, C.; Parkes, C.
2018-04-01
The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.
Voltage effect in PTCR ceramics: Calculation by the method of tilted energy band
International Nuclear Information System (INIS)
Fang Chao; Zhou Dongxiang; Gong Shuping
2010-01-01
A numerical model for the calculation of the electrical characteristics of donor-doped BaTiO 3 semiconducting ceramics is suggested. This paper established a differential equation about electron level on the base of Poisson equation, and solved the equation with Runge-Kutta method. Under extra electric field, electrical characteristics have been calculated by the method of tilted energy band. We have quantitatively computed the positive temperature coefficient of resistivity (PTCR) behavior of donor-doped BaTiO 3 semiconducting ceramics and its voltage effect, and further obtained non-linear current-voltage characteristics with different grain sizes at different temperature. The results pointed out that the resistance jumping is reduced with increasing electric field applied; current and voltage relation follows Ohm's law below Curie temperature, and exhibits strong non-linear above Curie temperature; the non-linear coefficient shows a maximum value at temperature the resistivity reaches maximum and with grain size closed to depletion region width. The results are compared with experimental data.
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)
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)
Energy Technology Data Exchange (ETDEWEB)
Ribeiro, M. [Centro de Pesquisas Avancadas Wernher von Braun, Av. Alice de Castro P.N. Mattosinho 301, CEP 13098-392 Campinas, SP (Brazil); Ferreira, L.G. [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil); Fonseca, L.R.C. [Center for Semiconductor Components, State University of Campinas, R. Pandia Calogeras 90, 13083-870 Campinas, SP (Brazil); Ramprasad, R. [Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269 (United States)
2012-09-20
We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.
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
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
Incorporating the effect of ionic strength in free energy calculations using explicit ions
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
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)
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
Qu, Chen; Bowman, Joel M
2016-09-14
We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.
Directory of Open Access Journals (Sweden)
Sharad Verma
Full Text Available p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair to prevent malignant transformation. MDM2 regulates activity of p53 and inhibits its binding to DNA. In the present study, we elucidated the MDM2 inhibition potential of polyphenols (Apigenin, Fisetin, Galangin and Luteolin by MD simulation and MM/PBSA free energy calculations. All polyphenols bind to hydrophobic groove of MDM2 and the binding was found to be stable throughout MD simulation. Luteolin showed the highest negative binding free energy value of -173.80 kJ/mol followed by Fisetin with value of -172.25 kJ/mol. It was found by free energy calculations, that hydrophobic interactions (vdW energy have major contribution in binding free energy.
Calculation of Energy Band Diagram of a Photoelectrochemical Water Splitting Cell
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...
Selwa, Edithe; Elisée, Eddy; Zavala, Agustin; Iorga, Bogdan I.
2018-01-01
Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.
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
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
International Nuclear Information System (INIS)
Santoro, R.T.; Barnes, J.M.
1983-08-01
Neutron and gamma-ray spectra resulting from the interactions of approx. 14-MeV neutrons in laminated slabs of stainless steel type-304 and borated polyethylene have been calculated using the Monte Carlo code MCNP. The calculated spectra are compared with measured data as a function of slab thickness and material composition and as a function of detector location behind the slabs. Comparisons of the differential energy spectra are made for neutrons with energies above 850 keV and for gamma rays with energies above 750 keV. The measured neutron spectra and those calculated using Monte Carlo methods agree within 5% to 50% depending on the slab thickness and composition and neutron energy. The agreement between the measured and calculated gamma-ray energy spectra is also within this range. The MCNP data are also in favorable agreement with attenuated data calculated previously by discrete ordinates transport methods and the Monte Carlo code SAM-CE
Computational scheme for pH-dependent binding free energy calculation with explicit solvent.
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.
Calculation of positron characteristics for elements of the periodic table
International Nuclear Information System (INIS)
Campillo Robles, J M; Ogando, E; Plazaola, F
2011-01-01
Positron characteristics have been calculated in bulk and monovacancies for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, and different parametrizations for the positron enhancement factor and correlation energy. As it is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The results obtained have been compared with selected experimental lifetime data, which confirms the calculated theoretical trends. Positron binding energies to a monovacancy have been calculated also for most of the elements of the periodic table. The binding energy shows a periodic behaviour with atomic number too.
International Nuclear Information System (INIS)
Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III
1984-01-01
The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended
Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.
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.
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
Monte Carlo dose calculation improvements for low energy electron beams using eMC.
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
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)
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)
MCNP6 Fission Cross Section Calculations at Intermediate and High Energies
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...
Modine, N. A.; Wright, A. F.; Lee, S. R.
The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
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.
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
Energy research shows the way to sustainable energy policy
International Nuclear Information System (INIS)
Glatthard, T.
2000-01-01
This article takes a look at the work of the Swiss research programme on energy economics basics that aims to provide advice for policy makers. The programme investigates not only the technological but also the social and economic factors to be taken into consideration. In particular, the article reviews the programme's work on promotion strategies for sustainability in the energy area in connection with a proposed levy on energy. Examples are given of possible implementation strategies concerning new and existing buildings. The responsibilities of the parties to be involved in the implementation of promotional measures such as cantonal authorities, professional associations and agencies are discussed
Energy Technology Data Exchange (ETDEWEB)
Te Buck, S.; Van Keulen, B.; Bosselaar, L.; Gerlagh, T.; Skelton, T.
2010-07-15
This is the fifth, updated edition of the Dutch Renewable Energy Monitoring Protocol. The protocol, compiled on behalf of the Ministry of Economic Affairs, can be considered as a policy document that provides a uniform calculation method for determining the amount of energy produced in the Netherlands in a renewable manner. Because all governments and organisations use the calculation methods described in this protocol, this makes it possible to monitor developments in this field well and consistently. The introduction of this protocol outlines the history and describes its set-up, validity and relationship with other similar documents and agreements. The Dutch Renewable Energy Monitoring Protocol is compiled by NL Agency, and all relevant parties were given the chance to provide input. This has been incorporated as far as is possible. Statistics Netherlands (CBS) uses this protocol to calculate the amount of renewable energy produced in the Netherlands. These data are then used by the Ministry of Economic Affairs to gauge the realisation of policy objectives. In June 2009 the European Directive for energy from renewable sources was published with renewable energy targets for the Netherlands. This directive used a different calculation method - the gross energy end-use method - whilst the Dutch definition is based on the so-called substitution method. NL Agency was asked to add the calculation according to the gross end use method, although this is not clearly defined on a number of points. In describing the method, the unanswered questions become clear, as do, for example, the points the Netherlands should bring up in international discussions.
First-principles calculation of electronic energy level alignment at electrochemical interfaces
Energy Technology Data Exchange (ETDEWEB)
Azar, Yavar T.; Payami, Mahmoud, E-mail: mpayami@aeoi.org.ir
2017-08-01
Highlights: • Using DFT calculation, level shifts of TiO{sub 2} and ZnO at the interfaces with MeCN and DMF are determined. • Level shifts are obtained using potential difference between the surfaces of asymmetric slabs. • Solvent molecules give an up-shift to the levels that varies with coverage. • MD simulations show that at room temperatures the surface is not fully covered by the solvent molecules. - Abstract: Energy level alignment at solid–solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO{sub 2} and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.
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.
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.
Extended calculations of energies, transition rates, and lifetimes for F-like Kr XXVIII
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.
Electron propagator calculations on the ionization energies of CrH -, MnH - and FeH -
Lin, Jyh-Shing; Ortiz, J. V.
1990-08-01
Electron propagator calculations with unrestricted Hartree-Fock reference states yield the ionization energies of the title anions. Spin contamination in the anionic reference state is small, enabling the use of second-and third-order self-energies in the Dyson equation. Feynman-Dyson amplitudes for these ionizations are essentially identical to canonical spin-orbitals. For most of the final states, these consist of an antibonding combination of an sp metal hybrid, polarized away from the hydrogen, and hydroegen s functions. In one case, the Feynman-Dyson amplitude consists of nonbonding d functions. Calculated ionization energies are within 0.5 eV of experiment.
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
Dose calculation algorithm for the Department of Energy Laboratory Accreditation Program
International Nuclear Information System (INIS)
Moscovitch, M.; Tawil, R.A.; Thompson, D.; Rhea, T.A.
1991-01-01
The dose calculation algorithm for a symmetric four-element LiF:Mg,Ti based thermoluminescent dosimeter is presented. The algorithm is based on the parameterization of the response of the dosimeter when exposed to both pure and mixed fields of various types and compositions. The experimental results were then used to develop the algorithm as a series of empirical response functions. Experiments to determine the response of the dosimeter and to test the dose calculation algorithm were performed according to the standard established by the Department of Energy Laboratory Accreditation Program (DOELAP). The test radiation fields include: 137 Cs gamma rays, 90 Sr/ 90 Y and 204 Tl beta particles, low energy photons of 20-120 keV and moderated 252 Cf neutron fields. The accuracy of the system has been demonstrated in an official DOELAP blind test conducted at Sandia National Laboratory. The test results were well within DOELAP tolerance limits. The results of this test are presented and discussed
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)
An efficient parallel algorithm for the calculation of canonical MP2 energies.
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
Calculation of nuclear data for incident energies to 200 MeV with the FKK-GNASH code system
International Nuclear Information System (INIS)
Chadwick, M.B.; Young, P.G.
1993-02-01
We describe how the FKK-GNASH code system has been extended to calculate nucleon-induced reactions up to 200 MeV, and used to predict (p,xn) and (p,xp) cross sections on 208 Pb at incident energies of 25, 45, 80 and 160 MeV, for an intermediate energy code intercomparison. Details of the reaction mechanisms calculated by FKK-GNASH are given, and the calculational procedure is described
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.)
Gaussian optics calculations of the parameters of a magnetic sector energy analyzer
International Nuclear Information System (INIS)
Zaluzec, N.J.
1978-01-01
The design of a magnetic deflection system for use as an electron energy loss spectrometer can be a complex process if one takes the most general approach. However, for application to materials research the design process can be reduced to three basic steps. First, the qualitative features of the overall system are defined--i.e., incident electron energy, required resolution, type of magnet, the desired focal properties, etc. Secondly, the design parameters necessary to meet these requirements are calculated using the appropriate equations. Finally, once the magnetic field has been specified, ray-tracing techniques can be employed to verify the system response to the conditions defined in the first two steps. The calculation of the parameters of a uniform field magnetic sector analyzer capable of energy resolutions of 20 ppM or better are considered. Higher resolution is attainable; however, for most materials work, more important considerations are the attainment of double focusing to improve S/N, the minimization of aberrations and the achievement of a flat image plane to facilitate parallel data recording
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...
Issack, Bilkiss B; Roy, Pierre-Nicholas
2005-08-22
An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.
Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN
Jones, R; Gutiérrez-Sosa, A; Bangert, U; Heggie, M I; Blumenau, A T; Frauenheim, T; Briddon, P R
2002-01-01
First-principles calculations of electron energy loss (EEL) spectra for bulk GaN and diamond are compared with experimental spectra acquired with a scanning tunnelling electron microscope offering ultra-high-energy resolution in low-loss energy spectroscopy. The theoretical bulk low-loss EEL spectra, in the E sub g to 10 eV range, are in good agreement with experimental data. Spatially resolved spectra from dislocated regions in both materials are distinct from bulk spectra. The main effects are, however, confined to energy losses lying above the band edge. The calculated spectra for low-energy dislocations in diamond are consistent with the experimental observations, but difficulties remain in understanding the spectra of threading dislocations in GaN.
Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M
2016-09-01
We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate
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
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.
The Development and Calculation of an Energy-saving Plant for Obtaining Water from Atmospheric Air
Uglanov, D. A.; Zheleznyak, K. E.; Chertykovsev, P. A.
2018-01-01
The article shows the calculation of characteristics of energy-efficient water generator from atmospheric air. This installation or the atmospheric water generator is the unique mechanism which produces safe drinking water by extraction it from air. The existing atmospheric generators allow to receive safe drinking water by means of process of condensation at air humidity at least equal to 35% and are capable to give to 25 liters of water in per day, and work from electricity. Authors offer to use instead of the condenser in the scheme of installation for increase volume of produced water by generator in per day, the following refrigerating machines: the vapor compression refrigerating machines (VCRM), the thermoelectric refrigerating machines (TRM) and the Stirling-cycle refrigerating machines (SRM). The paper describes calculation methods for each of refrigerating systems. Calculation of technical-and-economic indexes for the atmospheric water generator was carried out and the optimum system with the maximum volume of received water in per day was picked up. The atmospheric water generator which is considered in article will work from autonomous solar power station.
Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.
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.
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)
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
International Nuclear Information System (INIS)
Kazarnovskij, M.V.; Matushko, G.K.; Matushko, V.L.; Par'ev, Eh.Ya.; Serezhnikov, S.V.
1981-01-01
The problem on propagation of the internuclear cascade initiated by nucleons of 0.1-1 GeV energy in accelerator schielding is solved approximately in the analytical form. Analytical expressions for the function of spatial, angular and energy distribution of the flux density of nucleons with the energy above 20 MeV and some functionals from it are obtained. The results of the calculations obtained by the developed methods are compared with calculations obtained by the method of direct simulation. It is shown that at the atomic mass of shielding material [ru
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
Variationally Optimized Free-Energy Flooding for Rate Calculation
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.
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)
Calculated fission properties of the heaviest elements
International Nuclear Information System (INIS)
Moeller, P.; Nix, J.R.; Swiatecki, W.J.
1986-09-01
A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab
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.
Shapley Value-Based Payment Calculation for Energy Exchange between Micro- and Utility Grids
Directory of Open Access Journals (Sweden)
Robin Pilling
2017-10-01
Full Text Available In recent years, microgrids have developed as important parts of power systems and have provided affordable, reliable, and sustainable supplies of electricity. Each microgrid is managed as a single controllable entity with respect to the existing power system but demands for joint operation and sharing the benefits between a microgrid and its hosting utility. This paper is focused on the joint operation of a microgrid and its hosting utility, which cooperatively minimize daily generation costs through energy exchange, and presents a payment calculation scheme for power transactions based on a fair allocation of reduced generation costs. To fairly compensate for energy exchange between the micro- and utility grids, we adopt the cooperative game theoretic solution concept of Shapley value. We design a case study for a fictitious interconnection model between the Mueller microgrid in Austin, Texas and the utility grid in Taiwan. Our case study shows that when compared to standalone generations, both the micro- and utility grids are better off when they collaborate in power exchange regardless of their individual contributions to the power exchange coalition.
DCHAIN-SP 2001: High energy particle induced radioactivity calculation code
Energy Technology Data Exchange (ETDEWEB)
Kai, Tetsuya; Maekawa, Fujio; Kasugai, Yoshimi; Takada, Hiroshi; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kosako, Kazuaki [Sumitomo Atomic Energy Industries, Ltd., Tokyo (Japan)
2001-03-01
For the purpose of contribution to safety design calculations for induced radioactivities in the JAERI/KEK high-intensity proton accelerator project facilities, the DCHAIN-SP which calculates the high energy particle induced radioactivity has been updated to DCHAIN-SP 2001. The following three items were improved: (1) Fission yield data are included to apply the code to experimental facility design for nuclear transmutation of long-lived radioactive waste where fissionable materials are treated. (2) Activation cross section data below 20 MeV are revised. In particular, attentions are paid to cross section data of materials which have close relation to the facilities, i.e., mercury, lead and bismuth, and to tritium production cross sections which are important in terms of safety of the facilities. (3) User-interface for input/output data is sophisticated to perform calculations more efficiently than that in the previous version. Information needed for use of the code is attached in Appendices; the DCHAIN-SP 2001 manual, the procedures of installation and execution of DCHAIN-SP, and sample problems. (author)
Energy Technology Data Exchange (ETDEWEB)
Lalonde, A; Bouchard, H [University of Montreal, Montreal, Qc (Canada)
2016-06-15
Purpose: To develop a general method for human tissue characterization with dual-and multi-energy CT and evaluate its performance in determining elemental compositions and the associated proton stopping power relative to water (SPR) and photon mass absorption coefficients (EAC). Methods: Principal component analysis is used to extract an optimal basis of virtual materials from a reference dataset of tissues. These principal components (PC) are used to perform two-material decomposition using simulated DECT data. The elemental mass fraction and the electron density in each tissue is retrieved by measuring the fraction of each PC. A stoichiometric calibration method is adapted to the technique to make it suitable for clinical use. The present approach is compared with two others: parametrization and three-material decomposition using the water-lipid-protein (WLP) triplet. Results: Monte Carlo simulations using TOPAS for four reference tissues shows that characterizing them with only two PC is enough to get a submillimetric precision on proton range prediction. Based on the simulated DECT data of 43 references tissues, the proposed method is in agreement with theoretical values of protons SPR and low-kV EAC with a RMS error of 0.11% and 0.35%, respectively. In comparison, parametrization and WLP respectively yield RMS errors of 0.13% and 0.29% on SPR, and 2.72% and 2.19% on EAC. Furthermore, the proposed approach shows potential applications for spectral CT. Using five PC and five energy bins reduces the SPR RMS error to 0.03%. Conclusion: The proposed method shows good performance in determining elemental compositions from DECT data and physical quantities relevant to radiotherapy dose calculation and generally shows better accuracy and unbiased results compared to reference methods. The proposed method is particularly suitable for Monte Carlo calculations and shows promise in using more than two energies to characterize human tissue with CT.
International Nuclear Information System (INIS)
Lalonde, A; Bouchard, H
2016-01-01
Purpose: To develop a general method for human tissue characterization with dual-and multi-energy CT and evaluate its performance in determining elemental compositions and the associated proton stopping power relative to water (SPR) and photon mass absorption coefficients (EAC). Methods: Principal component analysis is used to extract an optimal basis of virtual materials from a reference dataset of tissues. These principal components (PC) are used to perform two-material decomposition using simulated DECT data. The elemental mass fraction and the electron density in each tissue is retrieved by measuring the fraction of each PC. A stoichiometric calibration method is adapted to the technique to make it suitable for clinical use. The present approach is compared with two others: parametrization and three-material decomposition using the water-lipid-protein (WLP) triplet. Results: Monte Carlo simulations using TOPAS for four reference tissues shows that characterizing them with only two PC is enough to get a submillimetric precision on proton range prediction. Based on the simulated DECT data of 43 references tissues, the proposed method is in agreement with theoretical values of protons SPR and low-kV EAC with a RMS error of 0.11% and 0.35%, respectively. In comparison, parametrization and WLP respectively yield RMS errors of 0.13% and 0.29% on SPR, and 2.72% and 2.19% on EAC. Furthermore, the proposed approach shows potential applications for spectral CT. Using five PC and five energy bins reduces the SPR RMS error to 0.03%. Conclusion: The proposed method shows good performance in determining elemental compositions from DECT data and physical quantities relevant to radiotherapy dose calculation and generally shows better accuracy and unbiased results compared to reference methods. The proposed method is particularly suitable for Monte Carlo calculations and shows promise in using more than two energies to characterize human tissue with CT.
Cournia, Zoe; Allen, Bryce; Sherman, Woody
2017-12-26
Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives
International Nuclear Information System (INIS)
Gel'fand, E.K.; Man'ko, B.V.; Serov, A.Ya.; Sychev, B.S.
1979-01-01
A complex of programs for modelling various radiation situations at high energy proton accelerators is considered. The programs are divided into there main groups according to their purposes. The first group includes programs for preparing constants describing the processes of different particle interaction with a substanc The second group of programs calculates the complete function of particle distribution arising in shields under irradiation by high energy nucleons. Concrete radiation situations arising at high energy proton accelerators are calculated by means of the programs of the third group. A list of programs as well as their short characteristic are given
International Nuclear Information System (INIS)
Van Wees, F.G.H.
1992-01-01
During the last few years the Business Unit ESC-Energy Studies of the Netherlands Energy Research Foundation (ECN) developed calculation programs to determine the economic efficiency of energy technologies, which programs support several studies for the Dutch Ministry of Economic Affairs. All these programs form the so-called BRET programs. One of these programs is ERWIN (Economische Rentabiliteit WINdenergiesystemen or in English: Economic Efficiency of Wind Energy Systems) of which an updated manual (ERWIN2) is presented in this report. An outline is given of the possibilities and limitations to carry out calculations with the model
5 CFR 591.220 - How does OPM calculate energy utility cost indexes?
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...
Benchmark calculations on resonance absorption by 238U in a PWR pin-cell geometry
International Nuclear Information System (INIS)
Kruijf, W.J.M. de; Janssen, A.J.
1993-12-01
Very accurate Monte Carlo calculations with MCNP have been performed to serve as a reference for benchmark calculations on resonance absorption by 238 U in a typical PWR pin-cell geometry. Calculations with the energy-pointwise slowing down code ROLAIDS-CPM show that this code calculates the resonance absorption accurately. Calculations with the multigroup discrete ordinates code XSDRN show that accurate results can only be achieved with a very fine energy mesh. (orig.)
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)
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
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
Thorpe, Chavaunne T; Riley, Graham P; Birch, Helen L; Clegg, Peter D; Screen, Hazel R C
2017-07-01
Tendon is composed of rope-like fascicles bound together by interfascicular matrix (IFM). The IFM is critical for the function of energy storing tendons, facilitating sliding between fascicles to allow these tendons to cyclically stretch and recoil. This capacity is required to a lesser degree in positional tendons. We have previously demonstrated that both fascicles and IFM in energy storing tendons have superior fatigue resistance compared with positional tendons, but the effect of ageing on the fatigue properties of these different tendon subunits has not been determined. Energy storing tendons become more injury-prone with ageing, indicating reduced fatigue resistance, hence we tested the hypothesis that the decline in fatigue life with ageing in energy storing tendons would be more pronounced in the IFM than in fascicles. We further hypothesised that tendon subunit fatigue resistance would not alter with ageing in positional tendons. Fascicles and IFM from young and old energy storing and positional tendons were subjected to cyclic fatigue testing until failure, and mechanical properties were calculated. The results show that both IFM and fascicles from the SDFT exhibit a similar magnitude of reduced fatigue life with ageing. By contrast, the fatigue life of positional tendon subunits was unaffected by ageing. The age-related decline in fatigue life of tendon subunits in energy storing tendons is likely to contribute to the increased risk of injury in aged tendons. Full understanding of the mechanisms resulting in this reduced fatigue life will aid in the development of treatments and interventions to prevent age-related tendinopathy. Understanding the effect of ageing on tendon-structure function relationships is crucial for the development of effective preventative measures and treatments for age-related tendon injury. In this study, we demonstrate for the first time that the fatigue resistance of the interfascicular matrix decreases with ageing in energy
International Nuclear Information System (INIS)
Jabbari, N.; Hashemi-Malayeri, B.; Farajollahi, A. R.; Kazemnejad, A.
2007-01-01
In radiotherapy with electron beams, scattered radiation from an electron applicator influences the dose distribution in the patient. The contribution of this radiation to the patient dose is significant, even in modern accelerators. In most of radiotherapy treatment planning systems, this component is not explicitly included. In addition, the scattered radiation produced by applicators varies based on the applicator design as well as the field size and distance from the applicators. The aim of this study was to calculate the amount of scattered dose contribution from applicators. We also tried to provide an extensive set of calculated data that could be used as input or benchmark data for advanced treatment planning systems that use Monte Carlo algorithms for dose distribution calculations. Electron beams produced by a NEPTUN 10PC medical linac were modeled using the BEAMnrc system. Central axis depth dose curves of the electron beams were measured and calculated, with and without the applicators in place, for different field sizes and energies. The scattered radiation from the applicators was determined by subtracting the central axis depth dose curves obtained without the applicators from that with the applicator. The results of this study indicated that the scattered radiation from the electron applicators of the NEPTUN 10PC is significant and cannot be neglected in advanced treatment planning systems. Furthermore, our results showed that the scattered radiation depends on the field size and decreases almost linearly with depth. (author)
Patterson, C H
2012-09-07
Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.
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.
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.)
Energy-level alignment in organic dye-sensitized TiO2 from GW calculations.
Umari, P; Giacomazzi, L; De Angelis, F; Pastore, M; Baroni, Stefano
2013-07-07
The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes (denominated L0, L2, L3, and L4) featuring the same donor and anchor groups and differing for the linker moieties. We first calculate the energy levels of the isolated molecules, thus allowing us to address the effects of the different linker groups, and resulting in good agreement with photo-electron spectroscopic and electrochemical data. We then consider the L0 dye adsorbed on the (101) surface of anatase-TiO2. We find a density of occupied states in agreement with experimental photo-electron data. The HOMO-LUMO energy gap of the L0 dye is found to be reduced by ~1 eV upon adsorption. Our results validate the reliability of GW calculations for photovoltaic applications and point to their potential as a powerful tool for the screening and rational design of new components of electrochemical solar cells.
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
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.
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...
Odland, D; Davis, C
1982-08-01
Plain muffins, yellow cake, baked custard, apple pie, tuna casserole, frozen tuna casserole, cheese soufflé, and meat loaf were baked in preheated and non-preheated standard gas, continuous-clean gas, standard electric, and self-cleaning electric ovens. Products generally required 5 min. or less extra baking time when cooked in non-preheated rather than in preheated ovens. The variability in baking times often was less between preheated and non-preheated ovens than among oven types. Calculated energy consumption values showed that usually less energy was required to bake products in non-preheated than in preheated ovens; savings averaged about 10 percent. Few significant differences were found in physical measurements or eating quality either between preheated and non-preheated ovens or among oven types. Overall, for the products tested, findings confirmed that preheating the oven is not essential for good product quality and, therefore, is an unnecessary use of energy.
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
Gerber, Paul R.; Mark, Alan E.; van Gunsteren, Wilfred F.
1993-06-01
Derivatives of free energy differences have been calculated by molecular dynamics techniques. The systems under study were ternary complexes of Trimethoprim (TMP) with dihydrofolate reductases of E. coli and chicken liver, containing the cofactor NADPH. Derivatives are taken with respect to modification of TMP, with emphasis on altering the 3-, 4- and 5-substituents of the phenyl ring. A linear approximation allows the encompassing of a whole set of modifications in a single simulation, as opposed to a full perturbation calculation, which requires a separate simulation for each modification. In the case considered here, the proposed technique requires a factor of 1000 less computing effort than a full free energy perturbation calculation. For the linear approximation to yield a significant result, one has to find ways of choosing the perturbation evolution, such that the initial trend mirrors the full calculation. The generation of new atoms requires a careful treatment of the singular terms in the non-bonded interaction. The result can be represented by maps of the changed molecule, which indicate whether complex formation is favoured under movement of partial charges and change in atom polarizabilities. Comparison with experimental measurements of inhibition constants reveals fair agreement in the range of values covered. However, detailed comparison fails to show a significant correlation. Possible reasons for the most pronounced deviations are given.
Bimodality emerges from transport model calculations of heavy ion collisions at intermediate energy
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.
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
International Nuclear Information System (INIS)
Mani, B. K.; Angom, D.; Latha, K. V. P.
2009-01-01
We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.
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.
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.
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...
Energy Technology Data Exchange (ETDEWEB)
George, K.; Schweizer, T.
2008-01-01
This report details the methodology used by DOE to calculate levelized cost of wind energy and demonstrates the variation in COE estimates due to different financing assumptions independent of wind generation technology.
Graphical comparison of calculated internal conversion coefficients
International Nuclear Information System (INIS)
Ewbank, W.B.
1980-11-01
Calculated values of the coefficients of internal conversion of gamma rays in the K shell and L 1 , L 2 , L 3 subshells from published tabulations by Band and Trzhaskovskaya and by Roesel et al. at Data Nucl. Data Tables, 21, 92-514(1978) are compared with values obtained by computer interpolation among tabulated values of Hager and Seltzer Nucl. Data, A4, 1-235(1968). In some cases, agreement among the three calculations is remarkably good, and differences are generally less than 5%. In a few cases, there are differences as large as 20 to 50%, corresponding to the threshold effect described by Roesel et al. The Z-dependent resonance minimum described by Roesel et al. is also observed in the comparison of E1-E4 conversion in the L 1 subshell. In several cases (notably M1-M4 conversion in the K shell and L 1 subshell), the Band and Roesel calculations show dramatically different dependence on gamma energy and atomic number. For Z = 100, the Band calculation for E4 conversion in the L 3 subshell shows irregular behavior at energies below the K-shell binding energy. A few high-quality measurements of internal conversion coefficients (+-5%) would help greatly to establish a basis for choice among the theoretical calculations. 32 figures
Calculations of the relative effectiveness of alanine for neutrons with energies up to 17.1 MeV
International Nuclear Information System (INIS)
Gerstenberg, H.M.; Coyne, J.J.
1990-01-01
The relative effectiveness (RE) of alanine has been calculated for neutrons using the RE of alanine for charged particles. The neutrons interact with one or more of the elements (hydrogen, carbon, nitrogen and oxygen) that compose the alanine. These interactions produce spectra of secondary charged particles consisting of ions of H, D, He, Be, B, C, N and O. From a combination of the calculated secondary charged particle spectra generated by the slowing down neutrons, and the calculated RE of the ions produced, a RE for the neutrons can be obtained. In addition, lineal energy spectra were determined for neutrons with energies up to 17.1 MeV interacting with alanine. An analytical code was used to calculate these spectra for a 1 μm diameter alanine cell surrounded by an alanine medium. For comparison, similar calculations were made for muscle tissue. Finally, the calculated differential RE was folded with dose distributions to obtain RE-weighted distributions for alanine. (author)
International Nuclear Information System (INIS)
Jin, L; Eldib, A; Li, J; Price, R; Ma, C
2015-01-01
Purpose: Uneven nose surfaces and air cavities underneath and the use of bolus present complexity and dose uncertainty when using a single electron energy beam to plan treatments of nose skin with a pencil beam-based planning system. This work demonstrates more accurate dose calculation and more optimal planning using energy and intensity modulated electron radiotherapy (MERT) delivered with a pMLC. Methods: An in-house developed Monte Carlo (MC)-based dose calculation/optimization planning system was employed for treatment planning. Phase space data (6, 9, 12 and 15 MeV) were used as an input source for MC dose calculations for the linac. To reduce the scatter-caused penumbra, a short SSD (61 cm) was used. Our previous work demonstrates good agreement in percentage depth dose and off-axis dose between calculations and film measurement for various field sizes. A MERT plan was generated for treating the nose skin using a patient geometry and a dose volume histogram (DVH) was obtained. The work also shows the comparison of 2D dose distributions between a clinically used conventional single electron energy plan and the MERT plan. Results: The MERT plan resulted in improved target dose coverage as compared to the conventional plan, which demonstrated a target dose deficit at the field edge. The conventional plan showed higher dose normal tissue irradiation underneath the nose skin while the MERT plan resulted in improved conformity and thus reduces normal tissue dose. Conclusion: This preliminary work illustrates that MC-based MERT planning is a promising technique in treating nose skin, not only providing more accurate dose calculation, but also offering an improved target dose coverage and conformity. In addition, this technique may eliminate the necessity of bolus, which often produces dose delivery uncertainty due to the air gaps that may exist between the bolus and skin
2015-01-01
Molecular docking is a powerful tool used in drug discovery and structural biology for predicting the structures of ligand–receptor complexes. However, the accuracy of docking calculations can be limited by factors such as the neglect of protein reorganization in the scoring function; as a result, ligand screening can produce a high rate of false positive hits. Although absolute binding free energy methods still have difficulty in accurately rank-ordering binders, we believe that they can be fruitfully employed to distinguish binders from nonbinders and reduce the false positive rate. Here we study a set of ligands that dock favorably to a newly discovered, potentially allosteric site on the flap of HIV-1 protease. Fragment binding to this site stabilizes a closed form of protease, which could be exploited for the design of allosteric inhibitors. Twenty-three top-ranked protein–ligand complexes from AutoDock were subject to the free energy screening using two methods, the recently developed binding energy analysis method (BEDAM) and the standard double decoupling method (DDM). Free energy calculations correctly identified most of the false positives (≥83%) and recovered all the confirmed binders. The results show a gap averaging ≥3.7 kcal/mol, separating the binders and the false positives. We present a formula that decomposes the binding free energy into contributions from the receptor conformational macrostates, which provides insights into the roles of different binding modes. Our binding free energy component analysis further suggests that improving the treatment for the desolvation penalty associated with the unfulfilled polar groups could reduce the rate of false positive hits in docking. The current study demonstrates that the combination of docking with free energy methods can be very useful for more accurate ligand screening against valuable drug targets. PMID:25189630
Calculations of nucleus-nucleus microscopic optical potentials at intermediate energies
International Nuclear Information System (INIS)
Hanna, K.M.; Kuhtina, I.N.; Lukyanov, K.V.; Lukyanov, V.K.; Zemlyanaya, E.V.; Slowinski, B.
2006-01-01
Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real V H and imaginary W H parts of the potential which reproduces the high-energy amplitude of scattering in the microscopic Glauber-Sitenko theory. Another template VDF is calculated within the standard double-folding model with the exchange term included. For either of the three tested potentials, the contribution of real and imaginary patterns is adjusted by introducing two fitted factors. Correspondingly, using numerical code ECIS, the elastic differential cross-sections were fitted to the experimental data on scattering of the 16,17 O heavy-ions at about hundred Mev/nucleon on various target-nuclei. The relativization effect is also included. The tables of the obtained factors which renormalize the strengths of the real and (or) imaginary parts of the calculated microscopic potentials are given
Energy Technology Data Exchange (ETDEWEB)
Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp
2017-07-15
The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.
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+)
Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu
2017-07-01
The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.
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
Liu, Lili
2014-06-01
Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.
Liu, Lili; Wang, Rui; Wu, Xiaozhi; Gan, Liyong; Wei, Qunyi
2014-01-01
Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.
Use of the VIP-Man model to calculate energy imparted and effective dose for x-ray examinations.
Winslow, Mark; Huda, Walter; Xu, X George; Chao, T C; Shi, C Y; Ogden, Kent M; Scalzetti, Ernest M
2004-02-01
A male human tomographic model was used to calculate values of energy imparted (epsilon) and effective dose (E) for monoenergetic photons (30-150 keV) in radiographic examinations. Energy deposition in the organs and tissues of the human phantom were obtained using Monte Carlo simulations. Values of E/epsilon were obtained for three common projections [anterior-posterior (AP), posterior-anterior (PA), and lateral (LAT)] of the head, cervical spine, chest, and abdomen, respectively. For head radiographs, all three projections yielded similar E/epsilon values. At 30 keV, the value of E/epsilon was approximately 1.6 mSv J(-1), which is increased to approximately 7 mSv J(-1) for 150 keV photons. The AP cervical spine was the only projection investigated where the value of E/epsilon decreased with increasing photon energy. Above 70 keV, cervical spine E/epsilon values showed little energy dependence and ranged between approximately 8.5 mSv J(-1) for PA projections and approximately 17 mSv J(-1) for AP projections. The values of E/epsilon for AP chest examinations showed very little variation with photon energy, and had values of approximately 23 mSv J(-1). Values of E/epsilon for PA and LAT chest projections were substantially lower than the AP projections and increased with increasing photon energy. For abdominal radiographs, differences between the PA and LAT projections were very small. All abdomen projections showed an increase in the E/epsilon ratio with increasing photon energy, and reached a maximum value of approximately 13.5 mSv J(-1) for AP projections, and approximately 9.5 mSv J(-1) for PA/lateral projections. These monoenergetic E/epsilon values can generate values of E/epsilon for any x-ray spectrum, and can be used to convert values of energy imparted into effective dose for patients undergoing common head and body radiological examinations.
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
Energy Technology Data Exchange (ETDEWEB)
Maiz, F., E-mail: fethimaiz@gmail.com [University of Cartage, Nabeul Engineering Preparatory Institute, Merazka, 8000 Nabeul (Tunisia); King Khalid University, Faculty of Science, Physics Department, PO Box 9004, Abha 61413 (Saudi Arabia)
2015-04-15
A novel method to calculate the quantum transmission, resonance and eigenvalue energies forming the sub-bands structure of non-symmetrical, non-periodical semiconducting heterostructure potential has been proposed in this paper. The method can be applied on a multilayer system with varying thickness of the layer and effective mass of electrons and holes. Assuming an approximated effective mass and using Bastard's boundary conditions, Schrödinger equation at each media is solved and then using a confirmed recurrence method, the transmission and reflection coefficients and the energy quantification condition are expressed. They are simple combination of coupled equations. Schrödinger's equation solutions are Airy functions or plane waves, depending on the electrical potential energy slope. To illustrate the feasibility of the proposed method, the N barriers – (N−1) wells structure for N=3, 5, 8, 9, 17 and 35 are studied. All results show very good agreements with previously published results obtained from applying different methods on similar systems.
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
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.
International Nuclear Information System (INIS)
Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V
2010-01-01
We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol -1 for a test set of 120 organic molecules). (fast track communication)
Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V
2010-12-15
We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).
International Nuclear Information System (INIS)
Yang Hailiang; Qiu Aici; Zhang Jiasheng; Huang Jianjun; Sun Jianfeng
2002-01-01
The incident angles have a heavy effect on the intense pulsed electron beam energy deposition profile, energy deposition fraction and beam current transmission fraction in material. The author presents electron beam energy deposition profile and energy deposition fraction versus electron energy (0.5-2.0 MeV), at various incident angles for three aluminum targets of various thickness via theoretical calculation. The intense pulsed electron beam current transmission fractions versus electron energy (0.4-1.4 MeV) at various incident angles for three thickness of carbon targets were also theoretically calculated. The calculation results indicate that the deposition energy in unit mass of material surface layer increase with the rise of electron beam incident angle, and electron beam with low incident angle (closer to normal incident angle) penetrates deeper into the target material. The electron beams deposit more energy in unit mass of material surface layer at 60 degree-70 degree incident angle
International Nuclear Information System (INIS)
Ritschel, Gerhard; Roden, Jan; Eisfeld, Alexander; Strunz, Walter T
2011-01-01
A master equation derived from non-Markovian quantum state diffusion is used to calculate the excitation energy transfer in the photosynthetic Fenna-Matthews-Olson pigment-protein complex at various temperatures. This approach allows us to treat spectral densities that explicitly contain the coupling to internal vibrational modes of the chromophores. Moreover, the method is very efficient and as a result the transfer dynamics can be calculated within about 1 min on a standard PC, making systematic investigations w.r.t. parameter variations tractable. After demonstrating that our approach is able to reproduce the results of the numerically exact hierarchical equations of motion approach, we show how the inclusion of vibrational modes influences the transfer. (paper)
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)
Monte Carlo calculations of channeling radiation
International Nuclear Information System (INIS)
Bloom, S.D.; Berman, B.L.; Hamilton, D.C.; Alguard, M.J.; Barrett, J.H.; Datz, S.; Pantell, R.H.; Swent, R.H.
1981-01-01
Results of classical Monte Carlo calculations are presented for the radiation produced by ultra-relativistic positrons incident in a direction parallel to the (110) plane of Si in the energy range 30 to 100 MeV. The results all show the characteristic CR(channeling radiation) peak in the energy range 20 keV to 100 keV. Plots of the centroid energies, widths, and total yields of the CR peaks as a function of energy show the power law dependences of γ 1 5 , γ 1 7 , and γ 2 5 respectively. Except for the centroid energies and power-law dependence is only approximate. Agreement with experimental data is good for the centroid energies and only rough for the widths. Adequate experimental data for verifying the yield dependence on γ does not yet exist
The Monte Carlo applied for calculation dose
International Nuclear Information System (INIS)
Peixoto, J.E.
1988-01-01
The Monte Carlo method is showed for the calculation of absorbed dose. The trajectory of the photon is traced simulating sucessive interaction between the photon and the substance that consist the human body simulator. The energy deposition in each interaction of the simulator organ or tissue per photon is also calculated. (C.G.C.) [pt
Exact and approximate multiple diffraction calculations
International Nuclear Information System (INIS)
Alexander, Y.; Wallace, S.J.; Sparrow, D.A.
1976-08-01
A three-body potential scattering problem is solved in the fixed scatterer model exactly and approximately to test the validity of commonly used assumptions of multiple scattering calculations. The model problem involves two-body amplitudes that show diffraction-like differential scattering similar to high energy hadron-nucleon amplitudes. The exact fixed scatterer calculations are compared to Glauber approximation, eikonal-expansion results and a noneikonal approximation
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...
Large fragment production calculations in relativistic heavy-ion reactions
International Nuclear Information System (INIS)
Seixas de Oliveira, L.F.
1978-12-01
The abrasion-ablation model is briefly described and then used to calculate cross sections for production of large fragments resulting from target or projectile fragmentation in high-energy heavy-ion collisions. The number of nucleons removed from the colliding nuclei in the abrasion stage and the excitation energy of the remaining fragments (primary products) are calculated with the geometrical picture of two different models: the fireball and the firestreak models. The charge-to-mass dispersion of the primary products is calculated using either a model which assumes no correlations between proton and neutron positions inside the nucleus (hypergeometric distribution) or a model based upon the zero-point oscillations of the giant dipole resonance (NUC-GDR). Standard Weisskopf--Ewing statistical evaporation calculations are used to calculate final product distributions. Results of the pure abrasion-ablation model are compared with a variety of experimental data. The comparisons show the insufficiency of the extra-surface energy term used in the abrasion calculations. A frictional spectator interaction (FSI) is introduced which increases the average excitation energy of the primary products, and improves the results considerably in most cases. Agreements and discrepancies of the results calculated with the different theoretical assumptions and the experimental data are studied. Of particular relevance is the possibility of observing nuclear ground-state correlations.Results of the recently completed experiment of fragmentation of 213 Mev/A 40 Ar projectiles are studied and shown not to be capable of answering that question unambiguously. But predictions for the upcoming 48 Ca fragmentation experiment clearly show the possibility of observing correlation effects. 78 references
Some calculator programs for particle physics
International Nuclear Information System (INIS)
Wohl, C.G.
1982-01-01
Seven calculator programs that do simple chores that arise in elementary particle physics are given. LEGENDRE evaluates the Legendre polynomial series Σa/sub n/P/sub n/(x) at a series of values of x. ASSOCIATED LEGENDRE evaluates the first-associated Legendre polynomial series Σb/sub n/P/sub n/ 1 (x) at a series of values of x. CONFIDENCE calculates confidence levels for chi 2 , Gaussian, or Poisson probability distributions. TWO BODY calculates the c.m. energy, the initial- and final-state c.m. momenta, and the extreme values of t and u for a 2-body reaction. ELLIPSE calculates coordinates of points for drawing an ellipse plot showing the kinematics of a 2-body reaction or decay. DALITZ RECTANGULAR calculates coordinates of points on the boundary of a rectangular Dalitz plot. DALITZ TRIANGULAR calculates coordinates of points on the boundary of a triangular Dalitz plot. There are short versions of CONFIDENCE (EVEN N and POISSON) that calculate confidence levels for the even-degree-of-freedom-chi 2 and the Poisson cases, and there is a short version of TWO BODY (CM) that calculates just the c.m. energy and initial-state momentum. The programs are written for the HP-97 calculator
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…
Development of load calculation techniques on screw and screw press energy consumption
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
Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.
2017-02-01
Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.
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
Directory of Open Access Journals (Sweden)
Ermuratschii V.V.
2014-04-01
Full Text Available e paper presents a method of the approximate calculation of the non-stationary temperature field inside of thermal packed bed energy storages with feasible and latent heat. Applying thermoelectric models and computational methods in electrical engineering, the task of computing non-stationary heat transfer is resolved with respect to third type boundary conditions without applying differential equations of the heat transfer. For sub-volumes of the energy storage the method is executed iteratively in spatiotemporal domain. Single-body heating is modeled for each sub-volume, and modeling conditions are assumed to be identical for remained bod-ies, located in the same sub-volume. For each iteration step the boundary conditions will be represented by re-sults at the previous step. The fulfillment of the first law of thermodynamics for system “energy storage - body” is obtained by the iterative search of the mean temperature of the energy storage. Under variable boundary con-ditions the proposed method maybe applied to calculating temperature field inside of energy storages with packed beds consisted of solid material, liquid and phase-change material. The method may also be employed to compute transient, power and performance characteristics of packed bed energy storages.
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
Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations
Borah, Mukunda Madhab; Devi, Th. Gomti
2017-11-01
The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.
Wei, Qichao; Zhao, Weilong; Yang, Yang; Cui, Beiliang; Xu, Zhijun; Yang, Xiaoning
2018-03-19
Considerable interest in characterizing protein/peptide-surface interactions has prompted extensive computational studies on calculations of adsorption free energy. However, in many cases, each individual study has focused on the application of free energy calculations to a specific system; therefore, it is difficult to combine the results into a general picture for choosing an appropriate strategy for the system of interest. Herein, three well-established computational algorithms are systemically compared and evaluated to compute the adsorption free energy of small molecules on two representative surfaces. The results clearly demonstrate that the characteristics of studied interfacial systems have crucial effects on the accuracy and efficiency of the adsorption free energy calculations. For the hydrophobic surface, steered molecular dynamics exhibits the highest efficiency, which appears to be a favorable method of choice for enhanced sampling simulations. However, for the charged surface, only the umbrella sampling method has the ability to accurately explore the adsorption free energy surface. The affinity of the water layer to the surface significantly affects the performance of free energy calculation methods, especially at the region close to the surface. Therefore, a general principle of how to discriminate between methodological and sampling issues based on the interfacial characteristics of the system under investigation is proposed. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Wang, Xiaohong; Bowman, Joel M
2013-02-12
We calculate the probabilities for the association reactions H+HCN→H2CN* and cis/trans-HCNH*, using quasiclassical trajectory (QCT) and classical trajectory (CT) calculations, on a new global ab initio potential energy surface (PES) for H2CN including the reaction channels. The surface is a linear least-squares fit of roughly 60 000 CCSD(T)-F12b/aug-cc-pVDZ electronic energies, using a permutationally invariant basis with Morse-type variables. The reaction probabilities are obtained at a variety of collision energies and impact parameters. Large differences in the threshold energies in the two types of dynamics calculations are traced to the absence of zero-point energy in the CT calculations. We argue that the QCT threshold energy is the realistic one. In addition, trajectories find a direct pathway to trans-HCNH, even though there is no obvious transition state (TS) for this pathway. Instead the saddle point (SP) for the addition to cis-HCNH is evidently also the TS for direct formation of trans-HCNH.
König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R
2012-10-09
One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.
Shi, Baoli; Wang, Yue; Jia, Lina
2011-02-11
Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.
Chandran, Mahesh; Lee, S. C.; Shim, Jae-Hyeok
2018-02-01
A disordered configuration of atoms in a multicomponent solid solution presents a computational challenge for first-principles calculations using density functional theory (DFT). The challenge is in identifying the few probable (low energy) configurations from a large configurational space before DFT calculation can be performed. The search for these probable configurations is possible if the configurational energy E({\\boldsymbol{σ }}) can be calculated accurately and rapidly (with a negligibly small computational cost). In this paper, we demonstrate such a possibility by constructing a machine learning (ML) model for E({\\boldsymbol{σ }}) trained with DFT-calculated energies. The feature vector for the ML model is formed by concatenating histograms of pair and triplet (only equilateral triangle) correlation functions, {g}(2)(r) and {g}(3)(r,r,r), respectively. These functions are a quantitative ‘fingerprint’ of the spatial arrangement of atoms, familiar in the field of amorphous materials and liquids. The ML model is used to generate an accurate distribution P(E({\\boldsymbol{σ }})) by rapidly spanning a large number of configurations. The P(E) contains full configurational information of the solid solution and can be selectively sampled to choose a few configurations for targeted DFT calculations. This new framework is employed to estimate (100) interface energy ({σ }{{IE}}) between γ and γ \\prime at 700 °C in Alloy 617, a Ni-based superalloy, with composition reduced to five components. The estimated {σ }{{IE}} ≈ 25.95 mJ m-2 is in good agreement with the value inferred by the precipitation model fit to experimental data. The proposed new ML-based ab initio framework can be applied to calculate the parameters and properties of alloys with any number of components, thus widening the reach of first-principles calculation to realistic compositions of industrially relevant materials and alloys.
Directory of Open Access Journals (Sweden)
Niancheng Zhou
2018-03-01
Full Text Available Short-circuit current level of power grid will be increased with high penetration of VSC-based renewable energy, and a strong coupling between transient fault process and control strategy will change the fault features. The full current expression of VSC-based renewable energy was obtained according to transient characteristics of short-circuit current. Furtherly, by analyzing the closed-loop transfer function model of controller and current source characteristics presented in steady state during a fault, equivalent circuits of VSC-based renewable energy of fault transient state and steady state were proposed, respectively. Then the correctness of the theory was verified by experimental tests. In addition, for power grid with VSC-based renewable energy, superposition theorem was used to calculate AC component and DC component of short-circuit current, respectively, then the peak value of short-circuit current was evaluated effectively. The calculated results could be used for grid planning and design, short-circuit current management as well as adjustment of relay protection. Based on comparing calculation and simulation results of 6-node 500 kV Huainan power grid and 35-node 220 kV Huaisu power grid, the effectiveness of the proposed method was verified.
Calculation of double energy angle differential neutron albedos for radiation shielding applications
International Nuclear Information System (INIS)
Litaize, O.; Diop, C.M.; Nimal, J.C.
2000-01-01
Void radiation shielding problems can be dealt with albedo concept which is an alternative to the complex bringing into operation of the 'exact' transport method calculations (SN, Monte Carlo). Up to here, differential albedos are used for single reflections from walls in the NARCISSE-3 propagation albedo code developed at CEA and used for project calculations. For taking into account the neutron multiple reflections on lacunar medium walls, double energy-angle differential albedos are needed. TRIPOLI-4 neutral particle transport Monte Carlo code in three dimensional geometries, has been chosen to implement a double differential albedo calculus routine and therefore to generate albedo data for different kinds of medium. The surfacic estimator, which could be used, is not enough efficient because all neutrons do not contribute to the result. A new estimator is carried out. At each collision site, during the neutron history simulation, it allows to compute the probability of the neutron to go through the medium and to come through the reflection surface in the direction and at the energy considered. This estimator is about hundred times more efficient than the surfacic estimator. (author)
Research on energy transmission calculation problem on laser detecting submarine
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
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.
Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.
2010-06-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.
GEDAE-LaB: A Free Software to Calculate the Energy System Contributions during Exercise.
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
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.
Belpassi, Leonardo; Reca, Michael L; Tarantelli, Francesco; Roncaratti, Luiz F; Pirani, Fernando; Cappelletti, David; Faure, Alexandre; Scribano, Yohann
2010-09-22
Integral cross-section measurements for the system water-H(2) in molecular-beam scattering experiments are reported. Their analysis demonstrates that the average attractive component of the water-H(2) intermolecular potential in the well region is about 30% stronger than dispersion and induction forces would imply. An extensive and detailed theoretical analysis of the electron charge displacement accompanying the interaction, over several crucial sections of the potential energy surface (PES), shows that water-H(2) interaction is accompanied by charge transfer (CT) and that the observed stabilization energy correlates quantitatively with CT magnitude at all distances. Based on the experimentally determined potential and the calculated CT, a general theoretical model is devised which reproduces very accurately PES sections obtained at the CCSD(T) level with large basis sets. The energy stabilization associated with CT is calculated to be 2.5 eV per electron transferred. Thus, CT is shown to be a significant, strongly stereospecific component of the interaction, with water functioning as electron donor or acceptor in different orientations. The general relevance of these findings for water's chemistry is discussed.
International Nuclear Information System (INIS)
Konobeev, A.Yu.; Korovin, Yu.A.
1992-01-01
Recently, effects related to the formation of helium in irradiated construction materials have been studied extensively. Data on the nuclear cross sections for producing helium in these materials form the initial information necessary for such investigations. If the spectrum of the incoming particles is known, the value of the helium production cross section makes it possible to calculate the helium generation rate. In recent years, plans and simulating experiments on radiating materials with high-energy particles made it necessary to determine the helium production cross sections in constructionmaterials, which are irradiated by protons and neutrons with energies to 800 MeV. Helium-formation cross sections have been calculated at these energies. However, a correct description of the experimental data for various construction materials does not yet exist. For example, the calculated helium-formation cross sections turned out to overestimate the experimental data, and to underestimate the experimental data. The objective here is to calculate the helium-formation cross sections for various construction materials, which are irradiated by protons and neutrons to energies from 20 to 800 MeV, and to analyze the probable causes of deviations between experimental and earlier calculated cross sections
A test plan for an on-line whole building energy calculator
Energy Technology Data Exchange (ETDEWEB)
Purdy, J.; Ferguson, A.; Mombourquette, S.; Haddad, K.; Lopez, P.; Wyndham-Wheeler, P.; Henry, S. [CANMET Energy Technology Centre, Natural Resources, Ottawa, Ont. (Canada)
2008-04-15
This paper presents the testing of a dynamic on-line whole-building energy calculator. The tool consists of a web-based interface for user inputs; an application to create the simulation input files from these user inputs; a simulation engine; and an application for passing the simulation engine output back to the interface and user. A detailed test protocol, composed of three parts, was developed as part of the software development process for quality assurance purposes. This paper will present the tasks specific to the development of the simulation engine, including, the definition of the required user inputs, the creation of default house archetypes, and the definition of the results to be presented to the user. It will also investigate the three parts of the test plan as well as the task automation tools developed to facilitate the testing. The use of these tools proved very useful given the large number of combinations of user inputs at the web interface and input files to the simulation engine. The findings show the importance of having a detailed and comprehensive test protocol during the software development phase. (author)
McDonald, Sarah K; Fleming, Karen G
2016-06-29
Quantitating and understanding the physical forces responsible for the interactions of biomolecules are fundamental to the biological sciences. This is especially challenging for membrane proteins because they are embedded within cellular bilayers that provide a unique medium in which hydrophobic sequences must fold. Knowledge of the energetics of protein-lipid interactions is thus vital to understand cellular processes involving membrane proteins. Here we used a host-guest mutational strategy to calculate the Gibbs free energy changes of water-to-lipid transfer for the aromatic side chains Trp, Tyr, and Phe as a function of depth in the membrane. This work reveals an energetic gradient in the transfer free energies for Trp and Tyr, where transfer was most favorable to the membrane interfacial region and comparatively less favorable into the bilayer center. The transfer energetics follows the concentration gradient of polar atoms across the bilayer normal that naturally occurs in biological membranes. Additional measurements revealed nearest-neighbor coupling in the data set are influenced by a network of aromatic side chains in the host protein. Taken together, these results show that aromatic side chains contribute significantly to membrane protein stability through either aromatic-aromatic interactions or placement at the membrane interface.
Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.
2010-09-01
We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.
Shchinnikov, P. A.; Safronov, A. V.
2014-12-01
General principles of a procedure for matching energy balances of thermal power plants (TPPs), whose use enhances the accuracy of information-measuring systems (IMSs) during calculations of performance characteristics (PCs), are stated. To do this, there is the possibility for changing values of measured and calculated variables within intervals determined by measurement errors and regulations. An example of matching energy balances of the thermal power plants with a T-180 turbine is made. The proposed procedure allows one to reduce the divergence of balance equations by 3-4 times. It is shown also that the equipment operation mode affects the profit deficiency. Dependences for the divergence of energy balances on the deviation of input parameters and calculated data for the fuel economy before and after matching energy balances are represented.
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...
International Nuclear Information System (INIS)
Costa, A M; Martins, M C; Santos, J P; Indelicato, P; Parente, F
2006-01-01
Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac-Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβ h 1 /Kβ h 3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations
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.
International Nuclear Information System (INIS)
Zmijarevic, I.
1980-01-01
Space-energy distribution of resonance neutrons in reactor lattice cell was determined by solving the Boltzmann equation by spherical harmonics method applying P-3 approximation. Computer code SPLET used for these calculations is described. Resonance absorption and calculation of resonance integrals are described as well. Effective resonance integral values for U-238 resonance at 6.7 Ev are calculated for heavy water reactor cell with metal, oxide and carbide fuel elements
Calculation for fission decay from heavy ion reactions at intermediate energies
International Nuclear Information System (INIS)
Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B.; Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C.; Fraenkel, Z.
1992-01-01
A detailed deexcitation calculation is presented for target residues resulting from intermediate-energy heavy ion reactions. The model involves an intranuclear cascade, subsequent fast nucleon emission, and final decay by statistical evaporation including fission. Results are compared to data from bombardments with Fe and Nb projectiles on targets of Ta, Au, and Th at 100 MeV/nucleon. The majority of observable features are reproduced with this simple approach, making obvious the need for involving new physical phenomena associated with multifragmentation or other collective dissipation mechanisms
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
Dose calculation due to electrons interaction with DNA
Energy Technology Data Exchange (ETDEWEB)
Mark, S; Orion, I; Shani, G [Ben-Gurion Univ. of the Negev, Beersheba (Israel). Dept. of Nuclear Engineering; Laster, B [Brookhaven National Lab., Upton, NY (United States)
1996-12-01
Experiments done with gadolinium loaded V79 Chinese Hamster cells, irradiated with thermal neutrons, showed that cells lethality increased by a factor of 1.8 compared to the case where the Gd atoms were located outside the cell.(l) It was obvious that the dramatic increase in cell lethality is due to the emission of Auger electrons following the {sup 157}Gd(n,{gamma}){sup 158}Gd reaction. Electrons of various energies from about 40 keV (very few) to less than 1 keV, are emitted. In the present work, energy absorbed in DNA was calculated, due to interaction of electron of different energies: 30, 15, 10, 8, 5 and 2 keV. The Monte Carlo code EGS4(2) was used for the calculations. The DNA was modeled as a series of alternative layers of sugar (phosphate - C{sub 5}O{sub 5}H{sub 7}P p=1.39gr cm{sup -1}) and water. The sugar layer thickness was assumed 2.5nm and the water layer thickness 10nm. An isotropic electron source was assumed to be located in a water layer and the electrons interactions (absorption and scattering) were calculated in the forward hemisphere. The energy absorbed in a group of 8 layers, (4 sugar and 4 water) was calculated for each one of the electron energies. An interesting fact found in those calculations; when the source electrons energy is 10 keV or more, most of the electrons are absorbed in the DNA-water system, are at energy about 2keV. There is no good explanation for this phenomenon except for assuming that when the electron`s energy reaches a low point of about 2keV, it cannot escape absorption in the medium. 10% of the 10 keV electrons deposit their entire energy in the 8 layers range (authors).
Calculation of Bremsstrahlung radiation of electrons on atoms in wide energy range of photons
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
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.
Molecular structures from density functional calculations with simulated annealing
International Nuclear Information System (INIS)
Jones, R.O.
1991-01-01
The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)
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
Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman
2008-04-24
We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results
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
Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan
2015-03-05
In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.
International Nuclear Information System (INIS)
Gabriel, T.A.; Schmidt, W.
1976-02-01
The calculated responses of iron--argon and iron--plastic calorimeters for incident hadrons with energies of 5 to 75 GeV are presented. The responses calculated are energy resolution vs energy, energy resolution vs the thickness of the sampling plates, the angular and spatial root-mean-square deviations (i.e., the ability to determine the incident particle's entrance angle and impact point), and the spatial properties of the average and individual hadronic cascades. Some comparisons are made with experimental data; however, the main purpose of this paper is to provide specific design information for these types of calorimeters
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
Directory of Open Access Journals (Sweden)
V. O. Volkov
2018-02-01
Full Text Available Purpose. Obtaining analytical dependencies for the calculation of the main electromagnetic energy losses of a frequency-controlled induction motor in positioning modes with small displacements for various types (linear, parabolic and quasi-optimal of its velocity variation. Methodology. Similarity methods, differential and integral calculus, analytical interpolation, mathematical analysis. Findings. Analytical dependencies for calculation of current electromagnetic power losses and basic electromagnetic energy losses of a frequency-controlled asynchronous motor in the modes of positioning with small displacements for various types (linear, parabolic and quasi-optimal of its velocity are obtained. A universal form of the analytical dependence for calculating the optimal acceleration and deceleration times for a frequency-controlled asynchronous motor for positioning with small displacements, corresponding to minimization of the main electromagnetic energy losses of this engine with the indicated positioning for various species (linear, parabolic and quasi-optimal, is obtained. A comparative quantitative assessment of the change is made: the optimum values of the main electromagnetic energy losses of the frequency-controlled asynchronous engine and the corresponding maximum speed and optimal acceleration and deceleration times, in the function of the set prescribed small displacements for the various engine speed trajectories under consideration. Originality. For the first time, analytical dependencies for the calculation of the main electromagnetic energy losses of a frequency-controlled asynchronous motor are obtained for positioning with small displacements as a function of the set values of the movement of the motor shaft and the set values of its acceleration and deceleration times for the specified specified displacements. For the first time, dependences are obtained for a quantitative estimate of the minimum fundamental electromagnetic
DEFF Research Database (Denmark)
Göksu, Ömer; Teodorescu, Remus; Bak-Jensen, Birgitte
2012-01-01
As more renewable energy sources, especially more wind turbines are installed in the power system, analysis of the power system with the renewable energy sources becomes more important. Short-circuit calculation is a well known fault analysis method which is widely used for early stage analysis...
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.
Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe
2018-03-26
Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.
Benchmarks for evaluation of shielding calculations
International Nuclear Information System (INIS)
Coelho, P.R.P.; Maiorino, J.R.
1989-01-01
The spatial-energy neutron distribution emerging from a laminated shielding (stainless, polyethylene and lead) were measured by a fast neutron spectrometer and some experimental results were compared with those calculated by a network of codes. The source neutrons incident in the shielding were 14 MeV neutrons from a H-3(d,n)He-4 reaction coming from a Van de Graaff accelerator. Experimentally was verified a good radial symmetry of neutron energy-spectrum, and also a moderation and attenuation effect for points located out of the central axis of symmetry. These results indicate that the experiment can be well modelated by R-Z geometry. A neutron-energy spectra calculated by DOT 3.5 was compared with the measured spectra, showing a good agreement in the shape and value of the spectra (12% for an integrated spectrum from 2 to 16 MeV). (author) [pt
Adjoint spectrum calculation in fuel heterogeneous cells
International Nuclear Information System (INIS)
Suster, Luis Carlos
1998-01-01
In most codes for cells calculation, the multigroup cross sections are generated taking into consideration the conservation of the reaction rates in the forward spectrum. However, for certain uses of the perturbation theory it's necessary to use the average of the parameters for energy macrogroups over the forward and the adjoint spectra. In this thesis the adjoint spectrum was calculated from the adjoint neutron balance equations, that were obtained for a heterogeneous unit cell. The collision probabilities method was used to obtain these equations. In order optimize the computational run-time, the Gaussian quadrature method was used in the calculation of the neutron balance equations, forward and adjoint. This method of integration was also used for the Doppler broadening functions calculation, necessary for obtaining the energy dependent cross sections. In order to calculate the reaction rates and the average cross sections, using both the forward and the adjoint neutron spectra, the most important resonances of the U 238 were considered. The results obtained with the method show significant differences for the different cross sections weighting schemes. (author)
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
International Nuclear Information System (INIS)
Scott, Tony C; Aubert-Frecon, Monique; Hadinger, Gisele; Andrae, Dirk; Grotendorst, Johannes; III, John D Morgan
2004-01-01
We present a general procedure, based on the Holstein-Herring method, for calculating exactly the leading term in the exponentially small exchange energy splitting between two asymptotically degenerate states of a diatomic molecule or molecular ion. The general formulae we have derived are shown to reduce correctly to the previously known exact results for the specific cases of the lowest Σ and Π states of H + 2 . We then apply our general formulae to calculate the exchange energy splittings between the lowest states of the diatomic alkali cations K + 2 , Rb + 2 and Cs + 2 , which are isovalent to H + 2 . Our results are found to be in very good agreement with the best available experimental data and ab initio calculations
International Nuclear Information System (INIS)
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-01-01
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N 4 ). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S ^2 〉 are also developed and tested
Energy Technology Data Exchange (ETDEWEB)
Peng, Degao; Yang, Yang; Zhang, Peng [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)
2014-12-07
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.
International Nuclear Information System (INIS)
Kashima, Takao; Suyama, Kenya; Takada, Tomoyuki
2015-03-01
There have been two versions of SWAT depending on details of its development history: the revised SWAT that uses the deterministic calculation code SRAC as a neutron transportation solver, and the SWAT3.1 that uses the continuous energy Monte Carlo code MVP or MCNP5 for the same purpose. It takes several hours, however, to execute one calculation by the continuous energy Monte Carlo code even on the super computer of the Japan Atomic Energy Agency. Moreover, two-dimensional burnup calculation is not practical using the revised SWAT because it has problems on production of effective cross section data and applying them to arbitrary fuel geometry when a calculation model has multiple burnup zones. Therefore, SWAT4.0 has been developed by adding, to SWAT3.1, a function to utilize the deterministic code SARC2006, which has shorter calculation time, as an outer module of neutron transportation solver for burnup calculation. SWAT4.0 has been enabled to execute two-dimensional burnup calculation by providing an input data template of SRAC2006 to SWAT4.0 input data, and updating atomic number densities of burnup zones in each burnup step. This report describes outline, input data instruction, and examples of calculations of SWAT4.0. (author)
Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice
2016-11-01
The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy 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.
Opacity calculations for laser plasma applications
International Nuclear Information System (INIS)
Magee, N.H. Jr.
1986-01-01
The Los Alamos LTE light element detailed configuration opacity code (LEDCOP) has been revised to provide more accurate absorption coefficients and group means for modern radiation-hydrodynamic codes. The new group means will be especially useful for computing the transport of thermal radiation from laser deposition. The principal improvement is the inclusion of a complete set of accurate and internally consistent LS term energies and oscillator strengths in both the EOS and absorption coefficients. Selected energies and oscillator strengths were calculated from a Hartree-Fock code, then fitted by a quantum defect method. This allowed transitions at all wavelengths to be treated consistently and accurately instead of being limited to wavelength regions covered by experimental observations or isolated theoretical calculations. A second improvement is the use of more accurate photoionization cross sections for excited as well as ground state configurations. These cross sections are now more consistent with the bound-bound oscillator strengths, leading to a smooth transition across the continuum limit. Results will be presented showing the agreement of the LS term energies and oscillator strengths with observed values. The new absorption coefficients will be compared with previous calculations. 5 refs., 9 figs., 1 tab
Holistic energy retrofitting of multi-storey building to low energy level
DEFF Research Database (Denmark)
Morelli, Martin; Tommerup, Henrik M.; Tafdrup, Morten K.
2011-01-01
a holistic energy retrofitting of a multi-storey building from 1930 with facades worth preserving. Different single measures, e.g. windows and wall insulation, are assessed with regard to energy saving and economy. The best performing single measures are combined in a holistic retrofitting. The total energy...... consumption of the holistic solution is theoretically calculated, and the economy is documented based on calculations of cost of conserved energy. The results show that many single measures are cost-effective. However, when they are combined, the holistic retrofitting solution turns out not to be cost...
International Nuclear Information System (INIS)
Rossi, Pedro Carlos Russo
2011-01-01
This work presents a study of high energy nuclear reactions which are fundamental to dene the source term in accelerator driven systems. These nuclear reactions, also known as spallation, consist in the interaction of high energetic hadrons with nucleons in the atomic nucleus. The phenomenology of these reactions consist in two step. In the rst, the proton interacts through multiple scattering in a process called intra-nuclear cascade. It is followed by a step in which the excited nucleus, coming from the intranuclear cascade, could either, evaporates particles to achieve a moderate energy state or fission. This process is known as competition between evaporation and fission. In this work the main nuclear models, Bertini and Cugnon are reviewed, since these models are fundamental for design purposes of the source term in ADS, due to lack of evaluated nuclear data for these reactions. The implementation and validation of the calculation methods for the design of the source is carried out to implement the methodology of source design using the program MCNPX (Monte Carlo N-Particle eXtended), devoted to calculation of transport of these particles and the validation performed by an international cooperation together with a Coordinated Research Project (CRP) of the International Atomic Energy Agency and available jobs, in order to qualify the calculations on nuclear reactions and the de-excitation channels involved, providing a state of the art of design and methodology for calculating external sources of spallation for source driven systems. The CRISP, is a brazilian code for the phenomenological description of the reactions involved and the models implemented in the code were reviewed and improved to continue the qualification process. Due to failure of the main models in describing the production of light nuclides, the multifragmentation reaction model was studied. Because the discrepancies in the calculations of production of these nuclides are attributes to the
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)
Shen, Chenyang; Li, Bin; Chen, Liyuan; Yang, Ming; Lou, Yifei; Jia, Xun
2018-04-01
Accurate calculation of proton stopping power ratio (SPR) relative to water is crucial to proton therapy treatment planning, since SPR affects prediction of beam range. Current standard practice derives SPR using a single CT scan. Recent studies showed that dual-energy CT (DECT) offers advantages to accurately determine SPR. One method to further improve accuracy is to incorporate prior knowledge on human tissue composition through a dictionary approach. In addition, it is also suggested that using CT images with multiple (more than two) energy channels, i.e., multi-energy CT (MECT), can further improve accuracy. In this paper, we proposed a sparse dictionary-based method to convert CT numbers of DECT or MECT to elemental composition (EC) and relative electron density (rED) for SPR computation. A dictionary was constructed to include materials generated based on human tissues of known compositions. For a voxel with CT numbers of different energy channels, its EC and rED are determined subject to a constraint that the resulting EC is a linear non-negative combination of only a few tissues in the dictionary. We formulated this as a non-convex optimization problem. A novel algorithm was designed to solve the problem. The proposed method has a unified structure to handle both DECT and MECT with different number of channels. We tested our method in both simulation and experimental studies. Average errors of SPR in experimental studies were 0.70% in DECT, 0.53% in MECT with three energy channels, and 0.45% in MECT with four channels. We also studied the impact of parameter values and established appropriate parameter values for our method. The proposed method can accurately calculate SPR using DECT and MECT. The results suggest that using more energy channels may improve the SPR estimation accuracy. © 2018 American Association of Physicists in Medicine.
Calculation of Multisphere Neutron Spectrometer Response Functions in Energy Range up to 20 MeV
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.
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
Uncertainty calculations made easier
International Nuclear Information System (INIS)
Hogenbirk, A.
1994-07-01
The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)
Multi-Group Covariance Data Generation from Continuous-Energy Monte Carlo Transport Calculations
International Nuclear Information System (INIS)
Lee, Dong Hyuk; Shim, Hyung Jin
2015-01-01
The sensitivity and uncertainty (S/U) methodology in deterministic tools has been utilized for quantifying uncertainties of nuclear design parameters induced by those of nuclear data. The S/U analyses which are based on multi-group cross sections can be conducted by an simple error propagation formula with the sensitivities of nuclear design parameters to multi-group cross sections and the covariance of multi-group cross section. The multi-group covariance data required for S/U analysis have been produced by nuclear data processing codes such as ERRORJ or PUFF from the covariance data in evaluated nuclear data files. However in the existing nuclear data processing codes, an asymptotic neutron flux energy spectrum, not the exact one, has been applied to the multi-group covariance generation since the flux spectrum is unknown before the neutron transport calculation. It can cause an inconsistency between the sensitivity profiles and the covariance data of multi-group cross section especially in resolved resonance energy region, because the sensitivities we usually use are resonance self-shielded while the multi-group cross sections produced from an asymptotic flux spectrum are infinitely-diluted. In order to calculate the multi-group covariance estimation in the ongoing MC simulation, mathematical derivations for converting the double integration equation into a single one by utilizing sampling method have been introduced along with the procedure of multi-group covariance tally
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.
Numerical analysis of energy density and particle density in high energy heavy-ion collisions
International Nuclear Information System (INIS)
Fu Yuanyong; Lu Zhongdao
2004-01-01
Energy density and particle density in high energy heavy-ion collisions are calculated with infinite series expansion method and Gauss-Laguerre formulas in numerical integration separately, and the results of these two methods are compared, the higher terms and linear terms in series expansion are also compared. The results show that Gauss-Laguerre formulas is a good method in calculations of high energy heavy-ion collisions. (author)
Energy Technology Data Exchange (ETDEWEB)
Yan, Qiang [College of Nuclear Science and Technology, Harbin Engineering University, Harbin 150001 (China); Shao, Lin, E-mail: lshao@tamu.edu [Department of Nuclear Engineering, Texas A& M University, College Station, TX 77843 (United States)
2017-03-15
Current popular Monte Carlo simulation codes for simulating electron bombardment in solids focus primarily on electron trajectories, instead of electron-induced displacements. Here we report a Monte Carol simulation code, DEEPER (damage creation and particle transport in matter), developed for calculating 3-D distributions of displacements produced by electrons of incident energies up to 900 MeV. Electron elastic scattering is calculated by using full-Mott cross sections for high accuracy, and primary-knock-on-atoms (PKAs)-induced damage cascades are modeled using ZBL potential. We compare and show large differences in 3-D distributions of displacements and electrons in electron-irradiated Fe. The distributions of total displacements are similar to that of PKAs at low electron energies. But they are substantially different for higher energy electrons due to the shifting of PKA energy spectra towards higher energies. The study is important to evaluate electron-induced radiation damage, for the applications using high flux electron beams to intentionally introduce defects and using an electron analysis beam for microstructural characterization of nuclear materials.
Abel, Robert; Wang, Lingle; Mobley, David L; Friesner, Richard A
2017-01-01
Protein-ligand binding is among the most fundamental phenomena underlying all molecular biology, and a greater ability to more accurately and robustly predict the binding free energy of a small molecule ligand for its cognate protein is expected to have vast consequences for improving the efficiency of pharmaceutical drug discovery. We briefly reviewed a number of scientific and technical advances that have enabled alchemical free energy calculations to recently emerge as a preferred approach, and critically considered proper validation and effective use of these techniques. In particular, we characterized a selection bias effect which may be important in prospective free energy calculations, and introduced a strategy to improve the accuracy of the free energy predictions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.
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...
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.
International Nuclear Information System (INIS)
Kucharczyk, M.; Olszewski, S.
1982-01-01
The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)
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
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
Wang, Cheng; Wang, Huiyuan; Huang, Tianlong; Xue, Xuena; Qiu, Feng; Jiang, Qichuan
2015-05-22
Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-principles calculations. The extremely low generalized-stacking-fault (GSF) energy in the basal slip system implies a great tendency to form basal stacking faults, which opens the door to phase transformation from hcp to fcc. Moreover, the Au lattice extends slightly within the superficial layers due to the self-assembly of alkanethiolate species on hcp Au (0001) surface, which may also contribute to the hcp → fcc phase transformation. Compared with hcp Mg, the GSF energies for non-basal slip systems and the twin-boundary (TB) energies for and twins are larger in hcp Au, which indicates the more difficulty in generating non-basal stacking faults and twins. The findings provide new insights for understanding the nature of the hcp → fcc phase transformation and guide the experiments of fabricating and developing materials with new structures.
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.)
The European Energy Performance of Buildings Directive
DEFF Research Database (Denmark)
Petersen, Steffen; Hviid, Christian Anker
This paper investigates the actual energy use for building operation with the calculated energy use according to the Danish implementation of the European Energy Performance of Buildings Directive (EPBD). This is important to various stakeholders in the building industry as the calculated energy...... performance is used for estimating investment security, operating budgets and for policy making. A case study shows that the actual and calculated energy use is practically the same in an average scenario. In the worst-case uncertainty scenario, the actual energy use is 20 % higher than the corrected...
CALCULATING ENERGY STORAGE DUE TO TOPOLOGICAL CHANGES IN EMERGING ACTIVE REGION NOAA AR 11112
International Nuclear Information System (INIS)
Tarr, Lucas; Longcope, Dana
2012-01-01
The minimum current corona model provides a way to estimate stored coronal energy using the number of field lines connecting regions of positive and negative photospheric flux. This information is quantified by the net flux connecting pairs of opposing regions in a connectivity matrix. Changes in the coronal magnetic field, due to processes such as magnetic reconnection, manifest themselves as changes in the connectivity matrix. However, the connectivity matrix will also change when flux sources emerge or submerge through the photosphere, as often happens in active regions. We have developed an algorithm to estimate the changes in flux due to emergence and submergence of magnetic flux sources. These estimated changes must be accounted for in order to quantify storage and release of magnetic energy in the corona. To perform this calculation over extended periods of time, we must additionally have a consistently labeled connectivity matrix over the entire observational time span. We have therefore developed an automated tracking algorithm to generate a consistent connectivity matrix as the photospheric source regions evolve over time. We have applied this method to NOAA Active Region 11112, which underwent a GOES M2.9 class flare around 19:00 on 2010 October 16th, and calculated a lower bound on the free magnetic energy buildup of ∼8.25 × 10 30 erg over 3 days.
Calculations of Energy Shift of the Conduction Band-Edge in Doped and Compensated GaP
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...
Manzoni, Francesco; Ryde, Ulf
2018-03-01
We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.
Importance iteration in MORSE Monte Carlo calculations
International Nuclear Information System (INIS)
Kloosterman, J.L.; Hoogenboom, J.E.
1994-01-01
An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example that shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation
Importance iteration in MORSE Monte Carlo calculations
International Nuclear Information System (INIS)
Kloosterman, J.L.; Hoogenboom, J.E.
1994-02-01
An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example, which shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation. (orig.)
Energy Technology Data Exchange (ETDEWEB)
NONE
2007-07-01
Without visible results political support to an energy efficiency programme will dissolve in a few years. Therefore high-quality monitoring and reporting systems are essential to maintain a long-term commitment. Both in Finnish Energy Audit Programme (EAP), began in 1992, and in Voluntary Agreement Scheme (VA), began in 1997, bottom-up monitoring systems have been in place almost since the beginning. These policy measures and their monitoring systems are integrated. For the EAP monitoring system data is collected in three phases: subsidies granted; the energy auditing volumes in different sectors submitted EA reports; proposed measures and saving potentials. VA annual reporting; status of implementation of the proposed measures in EA reports and implementing rate for saving potentials. In VA scheme the companies and communities report annually on their energy consumption and on energy efficiency measures they have implemented or have decided to implement. Information on energy savings in energy units and energy costs as well as the required investment is reported in connection to the presented measures. The collected data is based on engineering calculations by the energy auditors. Since the companies have no incentives to submit exaggerated savings, the reported savings are equal to those figures the companies have used as criteria when deciding on the implementation of the measures. By 2005 these two policy measures have generated about 7 TWh annual savings, representing over 2 % of Finland's total energy end-use. In relation to the magnitude of savings brought in daylight, the investment on monitoring has really paid back.
Calculation of thermodynamic functions of aluminum plasma for high-energy-density systems
International Nuclear Information System (INIS)
Shumaev, V. V.
2016-01-01
The results of calculating the degree of ionization, the pressure, and the specific internal energy of aluminum plasma in a wide temperature range are presented. The TERMAG computational code based on the Thomas–Fermi model was used at temperatures T > 105 K, and the ionization equilibrium model (Saha model) was applied at lower temperatures. Quantitatively similar results were obtained in the temperature range where both models are applicable. This suggests that the obtained data may be joined to produce a wide-range equation of state.
Energy Technology Data Exchange (ETDEWEB)
Ali, A [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany, F.R.); Barreiro, F [Gesamthochschule Siegen (Germany, F.R.)
1982-12-02
We report, in the framework of quantum chromodynamics, an order ..cap alpha..sub(s)/sup 2/ calculation for the energy-energy correlation and the related asymmetry distribution in e/sup +/e/sup -/ annihilation. The normalized distributions are found to be stable and the correction to normalization moderate. The data from PETRA and PEP are analyzed and the QCD scale parameter ..lambda.. is determined. Effects due to the quark and gluon fragmentation are also discussed.
Microscopic optical potential calculations of finite nuclei with extended skyrme forces
International Nuclear Information System (INIS)
Yuan Haiji; Ye Weilei; Gao Qin; Shen Qingbiao
1986-01-01
Microscopic optical potential calculations in the Hartree-Fock (HF) approximation with Extended Skyrme forces are investigated. The HF equation is derived from the variation principle and the potential formula of spherical nuclei is obtained by two different ways. Then the calculations for symmetrid nuclei 16 O, 40 Ca and asymmetric nucleus 90 Zr with eight sets of Skyrme force parameters are presented. Our results show that the potential form and variating tendency with incident energy are reasonable and there apparently appears a 'wine-bottle-bottom' shape in the intermediate energy region. Furthermore, our calculations reflect shell effects clearly
Many body calculations in atomic physics
International Nuclear Information System (INIS)
Kelly, H.P.
1985-01-01
The use of the many-body perturbation theory for atomic calculations are reviewed. The major emphasis is on the use of the linked-cluster many-body perturbation theory derived by Brueckner and Goldstone. Applications of many-body theory to calculations of hyperfine structure are examined. Auger rates and parity violation are discussed. Photoionization is reviewed, and the authors show how many-body perturbation theory can be applied to problems ranging from structural properties such as correlation energies and hyperfine structure to dynamical properties such as transitions induced by weak neutral currents and photoionization cross sections
Fission neutron multiplicity calculations
International Nuclear Information System (INIS)
Maerten, H.; Ruben, A.; Seeliger, D.
1991-01-01
A model for calculating neutron multiplicities in nuclear fission is presented. It is based on the solution of the energy partition problem as function of mass asymmetry within a phenomenological approach including temperature-dependent microscopic energies. Nuclear structure effects on fragment de-excitation, which influence neutron multiplicities, are discussed. Temperature effects on microscopic energy play an important role in induced fission reactions. Calculated results are presented for various fission reactions induced by neutrons. Data cover the incident energy range 0-20 MeV, i.e. multiple chance fission is considered. (author). 28 refs, 13 figs
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
Directory of Open Access Journals (Sweden)
Higashi Richard M
2008-10-01
Full Text Available Abstract Background The functional status of a cell is expressed in its metabolic activity. We have applied stable isotope tracing methods to determine the differences in metabolic pathways in proliferating Rhabdomysarcoma cells (Rh30 and human primary myocytes in culture. Uniformly 13C-labeled glucose was used as a source molecule to follow the incorporation of 13C into more than 40 marker metabolites using NMR and GC-MS. These include metabolites that report on the activity of glycolysis, Krebs' cycle, pentose phosphate pathway and pyrimidine biosynthesis. Results The Rh30 cells proliferated faster than the myocytes. Major differences in flux through glycolysis were evident from incorporation of label into secreted lactate, which accounts for a substantial fraction of the glucose carbon utilized by the cells. Krebs' cycle activity as determined by 13C isotopomer distributions in glutamate, aspartate, malate and pyrimidine rings was considerably higher in the cancer cells than in the primary myocytes. Large differences were also evident in de novo biosynthesis of riboses in the free nucleotide pools, as well as entry of glucose carbon into the pyrimidine rings in the free nucleotide pool. Specific labeling patterns in these metabolites show the increased importance of anaplerotic reactions in the cancer cells to maintain the high demand for anabolic and energy metabolism compared with the slower growing primary myocytes. Serum-stimulated Rh30 cells showed higher degrees of labeling than serum starved cells, but they retained their characteristic anabolic metabolism profile. The myocytes showed evidence of de novo synthesis of glycogen, which was absent in the Rh30 cells. Conclusion The specific 13C isotopomer patterns showed that the major difference between the transformed and the primary cells is the shift from energy and maintenance metabolism in the myocytes toward increased energy and anabolic metabolism for proliferation in the Rh30 cells
Energy Technology Data Exchange (ETDEWEB)
Greden, Lara; Vaidya, Prasad; Baker, Chris; Eijadi, David; McDougall, Tom [The Weidt Group (United States)
2007-07-01
The risk that a technology will not be implemented or operated as designed is a significant barrier that impedes owners from adopting new energy-conserving building technologies. This results in a feedback loop that encourages decision makers to minimize risk by sticking with the status quo, regardless of the environmental impact. Different technology categories have different levels and types of risks associated with them.This study assigns levels of risk to technologies by tracing a set of envelope systems, lighting designs, lighting controls, HVAC systems, and HVAC controls in a data set of 38 buildings from the design phase through the initial implementation phase. The likelihood that a technology gets implemented and works as expected is assessed, and risk factors for the various technologies are calculated. Explanations for the levels of risk are supported by interviews with third-party reviewers who serve to assist design teams and owners through the construction phase. Results show that daylighting technologies, including dimming daylighting controls, have the highest risk of not being implemented - when otherwise chosen at the selection phase - while roof insulation and lighting designs are most likely to be fully and correctly implemented. Analysis comparing the risk to the energy conservation opportunity indicates the need for prioritization and support during the design and construction phases to realize expected levels of energy conservation. Overall, the interviewees said the most common reasons for lower than expected energy savings are that energy conservation measures were cut-out during value engineering or cut-out due to later decisions that a technology was functionally risky. This research supports large scale investments in energy conservation technologies for buildings through rebate programs, code improvements, and design guides created by large owners. It identifies technologies that need a higher degree of building management effort and
Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf
2016-06-30
In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Olsson, Martin A.; Söderhjelm, Pär
2016-01-01
In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158–224 atoms). We use single‐step exponential averaging (ssEA) and the non‐Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi‐empirical PM6‐DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free‐energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27117350
Energy Technology Data Exchange (ETDEWEB)
Takeda, Y; Sugimoto, M; Sugiyama, K [Tohoku Univ., Sendai (Japan). Faculty of Engineering
1978-12-01
Calculated angular distributions and energy spectra from 14.8 MeV neutron induced (n,2n) reactions based on a simple evaporation model were obtained by means of the Monte Carlo method. It was ascertained that the effects on the spectra of the method of determining the nuclear temperature and the value of the level density parameter are much smaller than those of the reaction Q-value and the nuclear mass. As a check on the calculational procedure, results of similar calculations were compared with the experimental recoil escape efficiency for /sup 27/Al(n,..cap alpha..)/sup 24/Na reaction. Distortions of the energy spectra in thick target materials were also obtained. These results suggest that this model is fully applicable to the calculation of primary knock-on atoms distributions from various nuclear reactions.
Simple Levelized Cost of Energy (LCOE) Calculator Documentation | Energy
;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
Energy Technology Data Exchange (ETDEWEB)
Grande, P.L. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica; Schiwietz, G. [Hahn-Meitner-Institut Berlin GmbH (Germany). Dept. FD
1994-06-01
A review is given on the use of the coupled-channel method to calculate the electronic and nuclear energy loss of ions penetrating the matter. This first principle calculation based on an expansion of the time dependent electronic wavefunction in terms of atomic orbitals has been applied to evaluate the impact parameter dependence of the electronic energy loss, the stopping cross-section and the fluctuation is energy loss of ions colliding with H and He atoms at energies of 10 keV/amu to 500 keV/amu. The results have been compared to experimental data as well as to others existing models, local density approximation in an electron gas target, harmonic oscillator target treatment and first order plane-wave-Born approximation. (author). 63 refs, 11 figs.
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)
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...
Shi, Guangsha
Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the
Krylov subspace method for evaluating the self-energy matrices in electron transport calculations
DEFF Research Database (Denmark)
Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.
2008-01-01
We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...... calculations. Numerical tests within a density functional theory framework are provided to validate the accuracy and robustness of the proposed method, which in most cases is an order of magnitude faster than conventional methods.......We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...
Relativistic mean field calculations in neutron-rich nuclei
Energy Technology Data Exchange (ETDEWEB)
Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)
2014-08-14
Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.
Energy Technology Data Exchange (ETDEWEB)
Suman, Shubhankar; Kumar, Santosh; Moon, Bo-Hyun; Strawn, Steve J.; Thakor, Hemang; Fan, Ziling [Department of Biochemistry and Molecular & Cellular Biology and Lombardi Comprehensive Cancer Center, Georgetown University, Washington, District of Columbia (United States); Shay, Jerry W. [Department of Cell Biology, UT Southwestern Medical Center, Dallas, Texas (United States); Fornace, Albert J. [Department of Biochemistry and Molecular & Cellular Biology and Lombardi Comprehensive Cancer Center, Georgetown University, Washington, District of Columbia (United States); Center of Excellence in Genomic Medicine Research (CEGMR), King Abdulaziz University, Jeddah (Saudi Arabia); Datta, Kamal, E-mail: kd257@georgetown.edu [Department of Biochemistry and Molecular & Cellular Biology and Lombardi Comprehensive Cancer Center, Georgetown University, Washington, District of Columbia (United States)
2016-05-01
Purpose: There are uncertainties associated with the prediction of colorectal cancer (CRC) risk from highly energetic heavy ion (HZE) radiation. We undertook a comprehensive assessment of intestinal and colonic tumorigenesis induced after exposure to high linear energy transfer (high-LET) HZE radiation spanning a range of doses and LET in a CRC mouse model and compared the results with the effects of low-LET γ radiation. Methods and Materials: Male and female APC{sup 1638N/+} mice (n=20 mice per group) were whole-body exposed to sham-radiation, γ rays, {sup 12}C, {sup 28}Si, or {sup 56}Fe radiation. For the >1 Gy HZE dose, we used γ-ray equitoxic doses calculated using relative biological effectiveness (RBE) determined previously. The mice were euthanized 150 days after irradiation, and intestinal and colon tumor frequency was scored. Results: The highest number of tumors was observed after {sup 28}Si, followed by {sup 56}Fe and {sup 12}C radiation, and tumorigenesis showed a male preponderance, especially after {sup 28}Si. Analysis showed greater tumorigenesis per unit of radiation (per cGy) at lower doses, suggesting either radiation-induced elimination of target cells or tumorigenesis reaching a saturation point at higher doses. Calculation of RBE for intestinal and colon tumorigenesis showed the highest value with {sup 28}Si, and lower doses showed greater RBE relative to higher doses. Conclusions: We have demonstrated that the RBE of heavy ion radiation-induced intestinal and colon tumorigenesis is related to ion energy, LET, gender, and peak RBE is observed at an LET of 69 keV/μm. Our study has implications for understanding risk to astronauts undertaking long duration space missions.
Energy Technology Data Exchange (ETDEWEB)
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.
International Nuclear Information System (INIS)
Hennecke, Anna M.; Faist, Mireille; Reinhardt, Jürgen; Junquera, Victoria; Neeft, John; Fehrenbach, Horst
2013-01-01
Highlights: ► We compare tools for biofuel CO 2 calculations under the Renewable Energy Directive. ► Results for the same biofuel differ up to 21% between tools. ► Hence a producer can enhance the CO 2 performance by 21% by using a different tool. ► Reasons: differences in background data and calculation of fertiliser N 2 O-emissions. ► Shows a regulatory gap: need for specification of method in current legislation. -- Abstract: The European Renewable Energy Directive (EU RED) requires biofuels to reduce greenhouse gas emissions (GHG) by 35% compared to fossil fuels in order to count towards mandatory biofuel quota or to be eligible for financial support schemes. This reduction target will rise to 50% in 2017. For biofuel producers this implies that they want or need to calculate their emissions. The purpose of this paper is to compare two calculation tools for economic operators that are on their way to the market: the “BioGrace tool” and the ”Roundtable on Sustainable Biofuels (RSB) GHG tool” for GHG calculations under the Renewable Energy Directive (both of which are freely available). Greenhouse gas emissions from four production pathways were calculated: ethanol from wheat, ethanol from sugarcane, biodiesel from rapeseed and biodiesel from palm oil. In addition, three land use change (LUC) scenarios were calculated: for expansion of the biofuel cultivation area to grassland and to forest (10–30% canopy cover) and for improvement of agricultural practices. Both tools follow the methodology of the European Renewable Energy Directive and exactly the same input data along the production chain was used. Despite this, the results were significantly different. GHG emissions of the pathway ethanol from wheat were 21% lower when calculated with the BioGrace tool than with the RSB GHG tool. Differences were most pronounced in the cultivation phase with 20% deviation between the tools for biodiesel from palm oil and 35% deviation for ethanol from
International Nuclear Information System (INIS)
Armour, E.A.G.; Plummer, M.
1989-01-01
An explanation is given of why it is necessary to include long-range polarisation functions in the trial function when carrying out Kohn calculations of low-energy positron (and electron) scattering by atoms and simple molecules. The asymptotic form of these functions in low-energy e + -H 2 scattering is deduced. Appropriate functions with this asymptotic form are used to represent the closed-channel part of the wavefunction in a Kohn calculation of the lowest partial wave of Σ u + symmetry in e + -H 2 scattering at very low energies. For k≤0.03a 0 -1 , the results obtained are in good agreement with those obtained using the Born approximation and the asymptotic forms of the static and polarisation potentials. The relationship is pointed out between this method of taking into account long-range polarisation and the polarised pseudostate method used in R-matrix calculations. (author)
DEFF Research Database (Denmark)
Blanchard, Didier; Maronsson, Jon Bergmann; Riktor, M.D.
2012-01-01
, around the 2-fold (C2) and 3-fold (C3) axes were observed at temperatures from 120 to 440 K. The experimentally obtained activation energies (EaC2 = 39 and 76 meV and EaC3 = 214 meV) and mean residence times between reorientational jumps are comparable with the energy barriers obtained from DFT......In this work, hindered rotations of the BH4- tetrahedra in Mg(BH4)2 were studied by quasielastic neutron scattering, using two instruments with different energy resolution, in combination with density functional theory (DFT) calculations. Two thermally activated reorientations of the BH4- units...... calculations. A linear dependency of the energy barriers for rotations around the C2 axis parallel to the Mg-Mg axis with the distance between these two axes was revealed by the DFT calculations. At the lowest temperature (120 K) only 15% of the BH4- units undergo rotational motion and from comparison with DFT...
Calculation of nonstationary gas-dynamic flows with periodic local supply of energy
International Nuclear Information System (INIS)
Mikhailova, N.V.; Myshetskaya, E.E.; Rakhimov, A.T.; Favorskii, A.P.
The paper considers the motion of a flow of gas with local supply of energy periodic in time. Solution of the problem in one-dimensional formulation in the approximation of an ideal nonviscous non-heat-conducting gas is carried out by numerical methods. The possibility of emergence of the flow into a periodic regime is established and the rate of this process is calculated. The character of the periodic structure is investigated in dependence on the frequency of the superimposition of perturbations and the Mach number in unperturbed flow of the gas
Men, Kuo; Dai, Jianrong; Chen, Xinyuan; Li, Minghui; Zhang, Ke; Huang, Peng
2017-04-01
To improve the image quality and accuracy of dose calculation for cone-beam computed tomography (CT) images through implementation of a dual-energy cone-beam computed tomography method (DE-CBCT), and evaluate the improvement quantitatively. Two sets of CBCT projections were acquired using the X-ray volumetric imaging (XVI) system on a Synergy (Elekta, Stockholm, Sweden) system with 120kV (high) and 70kV (low) X-rays, respectively. Then, the electron density relative to water (relative electron density (RED)) of each voxel was calculated using a projection-based dual-energy decomposition method. As a comparison, single-energy cone-beam computed tomography (SE-CBCT) was used to calculate RED with the Hounsfield unit-RED calibration curve generated by a CIRS phantom scan with identical imaging parameters. The imaging dose was measured with a dosimetry phantom. The image quality was evaluated quantitatively using a Catphan 503 phantom with the evaluation indices of the reproducibility of the RED values, high-contrast resolution (MTF 50% ), uniformity, and signal-to-noise ratio (SNR). Dose calculation of two simulated volumetric-modulated arc therapy plans using an Eclipse treatment-planning system (Varian Medical Systems, Palo Alto, CA, USA) was performed on an Alderson Rando Head and Neck (H&N) phantom and a Pelvis phantom. Fan-beam planning CT images for the H&N and Pelvis phantom were set as the reference. A global three-dimensional gamma analysis was used to compare dose distributions with the reference. The average gamma values for targets and OAR were analyzed with paired t-tests between DE-CBCT and SE-CBCT. In two scans (H&N scan and body scan), the imaging dose of DE-CBCT increased by 1.0% and decreased by 1.3%. It had a better reproducibility of the RED values (mean bias: 0.03 and 0.07) compared with SE-CBCT (mean bias: 0.13 and 0.16). It also improved the image uniformity (57.5% and 30.1%) and SNR (9.7% and 2.3%), but did not affect the MTF 50% . Gamma
Energy Technology Data Exchange (ETDEWEB)
Homb, Anders; Uvsloekk, Sivert
2012-11-01
SINTEF has carried out a project for Cultural Heritage and Enova to document specific qualities of energy-efficient and preservable windows. The work has been based on an older type two-rams window with simple frames and one glass divided into three squares of horizontal crossbars. There were produced two kinds of commodity window, respectively, with single glazing with Insulating. Measurements and calculations have been performed with two different distances from the outer glass to the last frame. The project had the following contents: Measurements of the U-value, Calculation of U-value of accurate and simplified method, Measurements of air density and drying ability, Measurement and evaluation of sound insulation, Estimation of the heat balance (eb)
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
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.
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.
Felcini, M
2006-01-01
The production cross-sections of several radioisotopes induced by 1 GeV protons impinging on different target materials have been calculated using the FLUKA Monte Carlo and compared to measured cross-sections. The emphasis of this study is on the production of alpha and beta/gamma emitters of interest for activation evaluations at a research complex, such as the EURISOL complex, using several MW power proton driver at an energy of 1 GeV. The comparisons show that in most of the cases of interest for such evaluations, the FLUKA Monte Carlo reproduces radioisotope production cross-sections within less than a factor of two with respect to the measured values. This result implies that the FLUKA calculations are adequately accurate for proton induced activation estimates at a 1 GeV high power proton driver complex.
International Nuclear Information System (INIS)
Ledoux, Sebastien; Chotard, David; Mazeiraud, Vincent; Garcia, Nicolas; Saillard, Thibault; Mensencal, Yvon; Mouslim, Hakim
2015-01-01
Faced with the development of Marine Renewable Energy (MRE) in recent years and demand from regional public authorities to evaluate the energy potential of their coastal domains, it was necessary to design an integrated tool for determining, at the scale of a site and then a region, first the gross resource per energy type and then its technical potential followed by its technico-economic potential. In response to this need, Artelia mobilised its experts in maritime and river hydraulics and in energy with the aim of developing a tool dedicated to calculating MRE production capacities. With this operational objective in mind, ARTELIA undertook R and D actions in order to determine the state of the art in calculation methods and in tools already developed and in use in other European countries spearheading this activity, especially the United Kingdom (Atlas of UK Marine Renewable Energy Resources, ABPmer,) and the United States (in particular the work of the EPRI (Electric Power Research Institute)). The tool was then developed and applied successively in the framework of calculating the MRE potential of the coastal domain of the Poitou-Charentes region (client: Poitou-Charentes regional council), then through study assessments performed on the marine current power potential of Lower Normandy (client: DREAL Basse-Normandie) and on the MRE potential of the Aquitaine coast (client: Aquitaine regional council - GIP Littoral Aquitain). The tool allows for the assessment of the resources, technical and techno-economic potentials It has been applied to the following topics: marine current power (offshore and in estuaries and rivers), wave power (offshore, near-shore and coastal) and wind power (offshore and floating turbines). This article provides a brief summary of the various aspects of the tool implemented, illustrated through a few examples drawn from the studies referred to above. (authors)
Shell model calculations for stoichiometric Na β-alumina
International Nuclear Information System (INIS)
Wang, J.C.
1985-01-01
Walker and Catlow recently reported the results of their shell model calculations for the structure and transport of Na β-alumina (Naβ). The main computer programs used by Walker and Catlow for their calculations are PLUTO and HADES III. The latter, a recent version of HADES II written for cubic crystals, is believed to be applicable to defects in crystals of both cubic and hexagonal symmetry. PLUTO is usually used in calculating properties of perfect crystals before defects are introduced into the structure. Walker and Catlow claim that, in some respects, their models are superior to those of Wang et al. Yet, their results are quite different from those observed experimentally. In this work these differences are investigated by using a computer program designed to calculate lattice energies for s Naβ using the same shell model parameters adopted by Walker and Catlow. The core and shell positions of all ions, as well as the lattice parameters, were fully relaxed. The calculated energy difference between aBR and BR sites (0.33 eV) is about twice as large as that reported by Walker and Catlow. The present results also show that the relaxed oxygen ion positions next to the conduction plane in this case are displaced from their observed sites reported. When the core-shell spring constant of the oxygen ion was adjusted to minimize these displacements, the above-mentioned energy difference increased to about 0.56 eV. These results cast doubt on the fluid conduction plane structure suggested by Walker and Catlow and on the defect structure and activation energy obtained from their calculations
Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region
International Nuclear Information System (INIS)
Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira
2004-01-01
We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear
Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M
2013-07-14
Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.
International Nuclear Information System (INIS)
Osei, J.E.
2014-07-01
During external beam radiotherapy treatments, high doses are delivered to the cancerous cell. Accuracy and precision of dose delivery are primary requirements for effective and efficiency in treatment. This leads to the consideration of treatment parameters such as percentage depth dose (PDD), tissue air ratio (TAR) and tissue phantom ratio (TPR), which show the dose distribution in the patient. Nevertheless, tissue air ratio (TAR) for treatment time calculation, calls for the need to measure in-air-dose rate. For lower energies, measurement is not a problem but for higher energies, in-air measurement is not attainable due to the large build-up material required for the measurement. Tissue maximum ratio (TMR) is the quantity required to replace tissue air ratio (TAR) for high energy photon beam. It is known that tissue maximum ratio (TMR) is an important dosimetric function in radiotherapy treatment. As the calculation methods used to determine tissue maximum ratio (TMR) from percentage depth dose (PDD) were derived by considering the differences between TMR and PDD such as geometry and field size, where phantom scatter or peak scatter factors are used to correct dosimetric variation due to field size difference. The purpose of this study is to examine the accuracy of calculated tissue maximum ratio (TMR) data with measured TMR values for 6 MV and 15 MV photon beam at Sweden Ghana Medical Centre. With the help of the Blue motorize water phantom and the Omni pro-Accept software, Pdd values from which TMRs are calculated were measured at 100 cm source-to-surface distance (SSD) for various square field sizes from 5x5 cm to 40x40 cm and depth of 1.5 cm to 25 cm for 6 MV and 15 MV x-ray beam. With the same field sizes, depths and energies, the TMR values were measured. The validity of the calculated data was determined by making a comparison with values measured experimentally at some selected field sizes and depths. The results show that; the reference depth of maximum
Heart rate calculation from ensemble brain wave using wavelet and Teager-Kaiser energy operator.
Srinivasan, Jayaraman; Adithya, V
2015-01-01
Electroencephalogram (EEG) signal artifacts are caused by various factors, such as, Electro-oculogram (EOG), Electromyogram (EMG), Electrocardiogram (ECG), movement artifact and line interference. The relatively high electrical energy cardiac activity causes EEG artifacts. In EEG signal processing the general approach is to remove the ECG signal. In this paper, we introduce an automated method to extract the ECG signal from EEG using wavelet and Teager-Kaiser energy operator for R-peak enhancement and detection. From the detected R-peaks the heart rate (HR) is calculated for clinical diagnosis. To check the efficiency of our method, we compare the HR calculated from ECG signal recorded in synchronous with EEG. The proposed method yields a mean error of 1.4% for the heart rate and 1.7% for mean R-R interval. The result illustrates that, proposed method can be used for ECG extraction from single channel EEG and used in clinical diagnosis like estimation for stress analysis, fatigue, and sleep stages classification studies as a multi-model system. In addition, this method eliminates the dependence of additional synchronous ECG in extraction of ECG from EEG signal process.
Calculation of β-decay rates in a relativistic model with momentum-dependent self-energies
International Nuclear Information System (INIS)
Marketin, T.; Vretenar, D.; Ring, P.
2007-01-01
The relativistic proton-neutron quasiparticle random phase approximation (PN-RQRPA) is applied in the calculation of β-decay half-lives of neutron-rich nuclei in the Z≅28 and Z≅50 regions. The study is based on the relativistic Hartree-Bogoliubov calculation of nuclear ground states, using effective Lagrangians with density-dependent meson-nucleon couplings, and also extended by the inclusion of couplings between the isoscalar meson fields and the derivatives of the nucleon fields. This leads to a linear momentum dependence of the scalar and vector nucleon self-energies. The residual QRPA interaction in the particle-hole channel includes the π+ρ exchange plus a Landau-Migdal term. The finite-range Gogny interaction is employed in the T=1 pairing channel, and the model also includes a proton-neutron particle-particle interaction. The results are compared with available data, and it is shown that an extension of the standard relativistic mean-field framework to include momentum-dependent nucleon self-energies naturally leads to an enhancement of the effective (Landau) nucleon mass, and thus to an improved PN-QRPA description of β - -decay rates
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
Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald
2016-02-01
A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.
Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan
2017-06-01
We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130
Sierra, José Daniel; Martínez, Rodrigo; Hernando, Jordi; González, Miguel
2009-12-28
The angle-velocity distribution (HOD) of the OH + D(2) reaction at a relative translational energy of 0.28 eV has been calculated using the quasi-classical trajectory (QCT) method on the two most recent potential energy surfaces available (YZCL2 and WSLFH PESs), widely extending a previous investigation of our group. Comparison with the high resolution experiments of Davis and co-workers (Science, 2000, 290, 958) shows that the structures (peaks) found in the relative translational energy distributions of products could not be satisfactorily reproduced in the calculations, probably due to the classical nature of the QCT method and the importance of quantum effects. The calculations, however, worked quite well for other properties. Overall, both surfaces led to similar results, although the YZCL2 surface is more accurate to describe the H(3)O PES, as derived from comparison with high level ab initio results. The differences observed in the QCT calculations were interpreted considering the somewhat larger anisotropy of the YZCL2 PES when compared with the WSLFH PES.
Energy Technology Data Exchange (ETDEWEB)
Ranta, T [VTT Energy, Jyvaeskylae (Finland)
1997-12-01
A computer based model has been developed for calculating the production costs of industrial wood and wood fuel. Several calculation situations, which might be useful for decision-making in energy wood supply, are included into this software. The model will be easy to use for practical purposes and flexible so that different new model and changes in the basis of calculations are easy to implement. Model will offer open interfaces for importing and exporting information. Model includes selected wood delivery chains and open interfaces for adding data from different procurement sources. The cost analysis model is built on Windows-based software, SQLWindows, using different sources of data (ODBC). With the model it is possible to manage these SQLBase databases with SQL-queries. The data included in the databases origins from various energy wood sources (local communities or part of them, forestry boards planning areas or even stands ready for cutting). By knowing the planned share of first thinnings, final cuttings and other harvesting operations it is possible to estimate the potential amount of wood fuel from each area. Also databases from energy wood users, forest and transportation machinery and distances are available in the system. Using the information it is possible to find out the fuel demand of power and heating plants in each moment (e.g., amount and quality), costs of various machines (harvesters, forwarders, trucks) as well as distances between energy wood sources and users. (orig.)
International Nuclear Information System (INIS)
Stecher, Luiza Chourkalo
2014-01-01
There has been an increasing concern about current environmental issues caused by human activity, as the world searches for development. The production of electricity is an extremely relevant factor in this scenario since it is responsible for a large portion of the emissions that cause the greenhouse effect. Due to this fact, a sustainable development with alternative energy sources, which are attractive for such purpose, must be proposed, especially in places that are not supplied by the conventional electricity grid such as many communities in the Northeast Brazil. This work aims to calculate the environmental cost for the alternative sources of energy - solar, wind and biomass - during electricity generation, and to estimate the economic feasibility of those sources in small communities of Northeast Brazil, considering the avoided costs. The externalities must be properly identified and valued so the costs or benefits can be internalized and reflect accurately the economic feasibility or infeasibility of those sources. For this, the method of avoided costs was adopted for the calculation of externalities. This variable was included in the equation developed for all considered alternative energy sources. The calculations of economic feasibility were performed taking the new configurations in consideration, and the new equation was reprogrammed in the Programa de Calculo de Custos de Energias Alternativas, Solar, Eolica e Biomassa (PEASEB). The results demonstrated that the solar photovoltaic energy in isolated systems is the most feasible and broadly applicable source for small communities of Northeast Brazil. (author)
The simulation calculation of acoustics energy transfer through the material structure
Directory of Open Access Journals (Sweden)
Zvolenský Peter
2016-01-01
Full Text Available The paper deals with the modification of the rail passenger coach floor design aimed at improvement of sound reduction index. Refurbishing was performed by using a new acoustic material with a filamentary microstructure. The materials proposed in research were compared by simulation calculation of acoustic energy transfer trough porous microstructure of filamentary material, and the effect of material porosity on sound reduction index and sound absorption coefficient were observed. This proposed filamentary material can be used in the railway bed structure, too. High degree of noise absorbing, resistance to climate conditions, low specific mass, enable to choose a system of low anti-noise barriers having similar properties as standard high anti-noise walls..
Radiation damage calculations for compound materials
International Nuclear Information System (INIS)
Greenwood, L.R.
1990-01-01
This paper reports on the SPECOMP computer code, developed to calculate neutron-induced displacement damage cross sections for compound materials such as alloys, insulators, and ceramic tritium breeders for fusion reactors. These new calculations rely on recoil atom energy distributions previously computed with the DISCS computer code, the results of which are stored in SPECTER computer code master libraries. All reaction channels were considered in the DISCS calculations and the neutron cross sections were taken from ENDF/B-V. Compound damage calculations with SPECOMP thus do not need to perform any recoil atom calculations and consequently need no access to ENDF or other neutron data bases. The calculations proceed by determining secondary displacements for each combination of recoil atom and matrix atom using the Lindhard partition of the recoil energy to establish the damage energy
Calculations for energies, transition rates, and lifetimes in Al-like Kr XXIV
Zhang, C. Y.; Si, R.; Liu, Y. W.; Yao, K.; Wang, K.; Guo, X. L.; Li, S.; Chen, C. Y.
2018-05-01
Using the second-order many-body perturbation theory (MBPT) method, a complete and accurate data set of excitation energies, lifetimes, wavelengths, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) line strengths, transition rates, and oscillator strengths for the lowest 880 levels arising from the 3l3 (0 ≤ l ≤ 2), 3l2 4l‧ (0 ≤ l ≤ 2, 0 ≤l‧ ≤ 3), 3s2 5 l (0 ≤ l ≤ 4), 3p2 5 l (0 ≤ l ≤ 1), and 3s3p5 l (0 ≤ l ≤ 4) configurations in Al-like Kr XXIV is provided. Comparisons are made with available experimental and theoretical results. Our calculated energies are expected to be accurate enough to facilitate identifications of observed lines involving the n = 4 , 5 levels. The complete data set is also useful for modeling and diagnosing fusion plasma.
Comparison study on cell calculation method of fast reactor
International Nuclear Information System (INIS)
Chiba, Gou
2002-10-01
Effective cross sections obtained by cell calculations are used in core calculations in current deterministic methods. Therefore, it is important to calculate the effective cross sections accurately and several methods have been proposed. In this study, some of the methods are compared to each other using a continuous energy Monte Carlo method as a reference. The result shows that the table look-up method used in Japan Nuclear Cycle Development Institute (JNC) sometimes has a difference over 10% in effective microscopic cross sections and be inferior to the sub-group method. The problem was overcome by introducing a new nuclear constant system developed in JNC, in which the ultra free energy group library is used. The system can also deal with resonance interaction effects between nuclides which are not able to be considered by other methods. In addition, a new method was proposed to calculate effective cross section accurately for power reactor fuel subassembly where the new nuclear constant system cannot be applied. This method uses the sub-group method and the ultra fine energy group collision probability method. The microscopic effective cross sections obtained by this method agree with the reference values within 5% difference. (author)
Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations
Energy Technology Data Exchange (ETDEWEB)
Liu, Xiaoshi; Wu, Yong [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Li, Zhongyao, E-mail: lizyusst@gmail.com [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Gao, Yong [School of Science, Shanghai Second Polytechnic University, Shanghai 201209 (China)
2017-04-01
Highlights: • The gap of isolated ribbon is inversely proportional to the width of ribbon. • The gap of doped ribbon cannot be modeled by effective width approximation. • The fitted energy gap can match the experimental observations. • The doping results in a spin-polarized metallic-like band structure. - Abstract: The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons.
International Nuclear Information System (INIS)
Konshin, V.A.
1995-01-01
Several nuclear model codes were applied to calculations of nuclear data in the energy region from 1 MeV to 2 GeV. At energies from 1 to 20 MeV the statistical model code STAPRE was used for calculations of the neutron cross-sections for fission, (n,2n) and (n,3n) reaction cross-sections for 71 actinide isotopes. In the energy region from 10 to 100 MeV the nuclear theory code GNASH was used to calculate the neutron fission and (n,xn) cross-sections for 238 U, 235 U, 239 Pu, 232 Th, 237 Np, 238 Pu, 241 Am, 243 Am, 245 Cm and 246 Cm. At energies from 100 MeV to 2 GeV the intranuclear cascade-exciton model including the fission process was applied to calculations of the interactions of protons and neutrons with actinides and the calculated results are compared with experimental data. (author)
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
Evaluation and comparison of SN and Monte-Carlo charged particle transport calculations
International Nuclear Information System (INIS)
Hadad, K.
2000-01-01
A study was done to evaluate a 3-D S N charged particle transport code called SMARTEPANTS 1 and another 3-D Monte Carlo code called Integrated Tiger Series, ITS 2 . The evaluation study of SMARTEPANTS code was based on angular discretization and reflected boundary sensitivity whilst the evaluation of ITS was based on CPU time and variance reduction. The comparison of the two code was based on energy and charge deposition calculation in block of Gallium Arsenide with embedded gold cylinders. The result of evaluation tests shows that an S 8 calculation maintains both accuracy and speed and calculations with reflected boundaries geometry produces full symmetrical results. As expected for ITS evaluation, the CPU time and variance reduction are opposite to a point beyond which the history augmentation while increasing the CPU time do not result in variance reduction. The comparison test problem showed excellent agreement in total energy deposition calculations
International Nuclear Information System (INIS)
Conti, C.F.S.; Watson, F.V.
1991-01-01
A computational code to solve a two energy group neutron diffusion problem has been developed base d on the Response Matrix Method. That method solves the global problem of PWR core, without using the cross sections homogenization process, thus it is equivalent to a pontwise core calculation. The present version of the code calculates the response matrices by the first order perturbative method and considers developments on arbitrary order Fourier series for the boundary fluxes and interior fluxes. (author)
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....
Bennett, Ed; Ki Hong, Deog; Lee, Jong-Wan; David Lin, C.-J.; Lucini, Biagio; Piai, Maurizio; Vadacchino, Davide
2018-03-01
As a first step towards a quantitative understanding of the SU(4)/Sp(4) composite Higgs model through lattice calculations, we discuss the low energy effective field theory resulting from the SU(4) → Sp(4) global symmetry breaking pattern. We then consider an Sp(4) gauge theory with two Dirac fermion flavours in the fundamental representation on a lattice, which provides a concrete example of the microscopic realisation of the SU(4)/Sp(4) composite Higgs model. For this system, we outline a programme of numerical simulations aiming at the determination of the low-energy constants of the effective field theory and we test the method on the quenched theory. We also report early results from dynamical simulations, focussing on the phase structure of the lattice theory and a calculation of the lowest-lying meson spectrum at coarse lattice spacing. Combined contributions of B. Lucini (e-mail: b.lucini@swansea.ac.uk) and J.-W. Lee (e-mail: wlee823@pusan.ac.kr).
International Nuclear Information System (INIS)
Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid
2010-01-01
Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.
How to estimate realistic energy savings in Energy Performance Certificates
DEFF Research Database (Denmark)
Wittchen, Kim Bjarne; Altmann, Nagmeh; Berecová, Monika
Given the fact that most MS use fixed or other kinds of default values as boundary condition input for energy performance calculations, it is not surprising that the calculated energy performance differs from the measured energy consumption. As a consequence, the calculated energy savings due...... stationary calculation tools using monthly average values. The optimum solution for energy performance certificates and calculating realistic energy savings is to have two calculations. One calculation, using default values to calculate the label itself, and one with actual input parameters for calculating...... energy performance before and after implementing energy saving measures. Actual values though, may be difficult to identify, so there is a need to make adaptations to reality easy. Even if actual values are available, there are still issues that cause calculated energy savings to differ from the obtained...
International Nuclear Information System (INIS)
Titantah, J.T.; Lamoen, D.; Jorissen, K.
2004-01-01
We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1 nm using the all-electron full-potential(-linearized)-augmented-plane-wave method. Emphasis is laid on the effects of curvature, the electron-beam orientation, and the inclusion of the core hole on the carbon electron-energy-loss K edge. The electron-energy-loss near-edge spectra of all the studied tubes show strong curvature effects compared to that of flat graphene. The curvature-induced π-σ hybridization is shown to have a more drastic effect on the electronic properties of zigzag tubes than on those of armchair tubes. We show that the core-hole effect must be accounted for in order to correctly reproduce electron-energy-loss measurements. We also find that the energy-loss near-edge spectra of these carbon systems are dominantly dipole selected and that they can be expressed simply as a proportionality with the local momentum projected density of states, thus portraying the weak energy dependence of the transition matrix elements. Compared to graphite, we report a reduction in the anisotropy as seen on the energy-loss near-edge spectra of carbon nanotubes
Hydrogen interaction with ferrite/cementite interface: ab initio calculations and thermodynamics
Mirzoev, A. A.; Verkhovykh, A. V.; Okishev, K. Yu.; Mirzaev, D. A.
2018-02-01
The paper presents the results of ab initio modelling of the interaction of hydrogen atoms with ferrite/cementite interfaces in steels and thermodynamic assessment of the ability of interfaces to trap hydrogen atoms. Modelling was performed using the density functional theory with generalised gradient approximation (GGA'96), as implemented in WIEN2k package. An Isaichev-type orientation relationship between the two phases was accepted, with a habit plane (101)c ∥ (112)α. The supercell contained 64 atoms (56 Fe and 8 C). The calculated formation energies of ferrite/cementite interface were 0.594 J/m2. The calculated trapping energy at cementite interstitial was 0.18 eV, and at the ferrite/cementite interface - 0.30 eV. Considering calculated zero-point energy, the trapping energies at cementite interstitial and ferrite/cementite interface become 0.26 eV and 0.39 eV, respectively. The values are close to other researchers' data. These results were used to construct a thermodynamic description of ferrite/cementite interface-hydrogen interaction. Absorption calculations using the obtained trapping energy values showed that even thin lamellar ferrite/cementite mixture with an interlamellar spacing smaller than 0.1 μm has noticeable hydrogen trapping ability at a temperature below 400 K.
International Nuclear Information System (INIS)
Hilton, P.R.; Nordholm, S.; Hush, N.S.
1980-01-01
The ground-state inversion method, which we have previously developed for the calculation of atomic cross-sections, is applied to the calculation of molecular photoionization cross-sections. These are obtained as a weighted sum of atomic subshell cross-sections plus multi-centre interference terms. The atomic cross-sections are calculated directly for the atomic functions which when summed over centre and symmetry yield the molecular orbital wave function. The use of the ground-state inversion method for this allows the effect of the molecular environment on the atomic cross-sections to be calculated. Multi-centre terms are estimated on the basis of an effective plane-wave expression for this contribution to the total cross-section. Finally the method is applied to the range of photon energies from 0 to 44 eV where atomic extrapolation procedures have not previously been tested. Results obtained for H 2 , N 2 and CO show good agreement with experiment, particularly when interference effects and effects of the molecular environment on the atomic cross-sections are included. The accuracy is very much better than that of previous plane-wave and orthogonalized plane-wave methods, and can stand comparison with that of recent more sophisticated approaches. It is a feature of the method that calculation of cross-sections either of atoms or of large molecules requires very little computer time, provided that good quality wave functions are available, and it is then of considerable potential practical interest for photoelectorn spectroscopy. (orig.)
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.
Nagel, J A; Beck, C; Harms, H; Stiller, P; Guth, H; Stachs, O; Bretthauer, G
2010-12-01
Presbyopia and cataract are gaining more and more importance in the ageing society. Both age-related complaints are accompanied with a loss of the eye's ability to accommodate. A new approach to restore accommodation is the Artificial Accommodation System, an autonomous micro system, which will be implanted into the capsular bag instead of a rigid intraocular lens. The Artificial Accommodation System will, depending on the actual demand for accommodation, autonomously adapt the refractive power of its integrated optical element. One possibility to measure the demand for accommodation non-intrusively is to analyse eye movements. We present an efficient algorithm, based on the CORDIC technique, to calculate the demand for accommodation from magnetic field sensor data. It can be shown that specialised algorithms significantly shorten calculation time without violating precision requirements. Additionally, a communication strategy for the wireless exchange of sensor data between the implants of the left and right eye is introduced. The strategy allows for a one-sided calculation of the demand for accommodation, resulting in an overall reduction of calculation time by 50 %. The presented methods enable autonomous microsystems, such as the Artificial Accommodation System, to save significant amounts of energy, leading to extended autonomous run-times. © Georg Thieme Verlag KG Stuttgart · New York.
International Nuclear Information System (INIS)
Varandas, A.J.C.
1980-01-01
A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)
International Nuclear Information System (INIS)
Blokhintsev, L.D.; Igamov, S.B.; Nishonov, M.M.; Yarmukhamedov, R.
2004-01-01
Full text: It is well known that the d( α,γ ) 6 Li reaction is one of the sources of the 6 Li production in the Big Bang nucleosynthesis. At the present time rather large uncertainties exist in the prediction of the rate of this reaction, which are mainly due to the absence both of the reliable experimental cross section (or the astrophysical S factor, S(E)) and of the theoretical calculations at extremely low energies E (E ≤ 600 keV) (see [1] and references therein). The aim of our work is to find out the principal cause of the existing large spread of the calculated values of S(E) at extremely low energies obtained by different authors, including the results of the present work. The basic idea of our consideration is that the d( α, γ) 6 Li reaction at such energies is predominantly peripheral [2]-[4]. Therefore the values of S(E) at extremely low energies are mainly determined by the nuclear vertex constant (NVC) (or by the asymptotic normalization constant (ANC)) for the virtual decay 6 Li→α+ d. Taking this circumstance into account, we calculated the NVC for the virtual decay 6 Li→α + d in the framework of three- body ( np) Faddeev equations in the momentum space. The Malfliet-Tjon and Graz potentials for NN interaction and the Sack-Biedenharn-Breit and Yamaguchi type potentials for αN interaction were used. The results of our calculations show that the obtained values of the NVC (or the ANC) are sensitive to the form of NN and αN potentials. This result is also corroborated by the values of the NVC calculated within the microscopic model using the Minnesota and Volkov potentials for NN- interaction [5]. The values of the NVC obtained in the present work were used to determine the values of the astrophysical S factor for the direct radiative capture d( α,γ ) 6 Li reaction at extremely low energies. It is shown that the values of the NVC corresponding to the different forms of NN and αN potentials lead to the different values of the
Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.
Heislbetz, Sandra; Rauhut, Guntram
2010-03-28
A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.
Pseudopotentials for quantum-Monte-Carlo-calculations
International Nuclear Information System (INIS)
Burkatzki, Mark Thomas
2008-01-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
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).
Calculation and optimization of laser acceleration in vacuum
Directory of Open Access Journals (Sweden)
Z. Huang
2004-01-01
Full Text Available Extraordinarily high fields generated by focused lasers are envisioned to accelerate particles to high energies. In this paper, we develop a new method to calculate laser acceleration in vacuum based on the energy exchange arising from the interference of the laser field with the radiation field of the particle. We apply this method to a simple accelerating structure, a perfectly conducting screen with a round hole, and show how to optimize the energy gain with respect to the hole radius, laser angle, and spot size, as well as the transverse profile of the laser. Limitations and energy scaling of this acceleration method are also discussed.
Energy Technology Data Exchange (ETDEWEB)
Daily, Michael D. [Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Chun, Jaehun [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Heredia-Langner, Alejandro [National Security Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Wei, Guowei [Department of Mathematics, Michigan State University, East Lansing, Michigan 48824 (United States); Baker, Nathan A. [Computational and Statistical Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)
2013-11-28
Implicit solvent models are important tools for calculating solvation free energies for chemical and biophysical studies since they require fewer computational resources but can achieve accuracy comparable to that of explicit-solvent models. In past papers, geometric flow-based solvation models have been established for solvation analysis of small and large compounds. In the present work, the use of realistic experiment-based parameter choices for the geometric flow models is studied. We find that the experimental parameters of solvent internal pressure p = 172 MPa and surface tension γ = 72 mN/m produce solvation free energies within 1 RT of the global minimum root-mean-squared deviation from experimental data over the expanded set. Our results demonstrate that experimental values can be used for geometric flow solvent model parameters, thus eliminating the need for additional parameterization. We also examine the correlations between optimal values of p and γ which are strongly anti-correlated. Geometric analysis of the small molecule test set shows that these results are inter-connected with an approximately linear relationship between area and volume in the range of molecular sizes spanned by the data set. In spite of this considerable degeneracy between the surface tension and pressure terms in the model, both terms are important for the broader applicability of the model.
First-principles calculations on Mg/Al2CO interfaces
International Nuclear Information System (INIS)
Wang, F.; Li, K.; Zhou, N.G.
2013-01-01
The electronic structure, work of adhesion, and interfacial energy of the Mg(0 0 0 2)/Al 2 CO(0 0 0 1) interface were studied with the first-principles calculations to clarify the heterogeneous nucleation potential of Al 2 CO particles in Mg melt. AlO-terminated Al 2 CO(0 0 0 1) slabs with seven atomic layers were adopted for interfacial model geometries. Results show that the “Over O” stacking interface is more stable than the “Over Al” stacking interface due to the larger interfacial adhesion and stronger mixed ionic/metallic bond formed across the interface. The calculated interfacial energies of Mg/Al 2 CO depend on the value of Δμ Al + Δμ C , proving Al 2 CO particles can exist stably in Mg–Al alloys melt and become effective nucleation substrate for α-Mg grain under certain conditions. The above calculation and corresponding analysis provide strong theoretical support to the Al 2 CO nucleus hypothesis from interfacial atomic structure and atomic bonding energy considerations.
Fradi, Aniss
The ability to allocate the active power (MW) loading on transmission lines and transformers, is the basis of the "flow based" transmission allocation system developed by the North American Electric Reliability Council. In such a system, the active power flows must be allocated to each line or transformer in proportion to the active power being transmitted by each transaction imposed on the system. Currently, this is accomplished through the use of the linear Power Transfer Distribution Factors (PTDFs). Unfortunately, no linear allocation models exist for other energy transmission quantities, such as MW and MVAR losses, MVAR and MVA flows, etc. Early allocation schemes were developed to allocate MW losses due to transactions to branches in a transmission system, however they exhibited diminished accuracy, since most of them are based on linear power flow modeling of the transmission system. This thesis presents a new methodology to calculate Energy Transaction Allocation factors (ETA factors, or eta factors), using the well-known process of integration of a first derivative function, as well as consistent and well-established mathematical and AC power flow models. The factors give a highly accurate allocation of any non-linear system quantity to transactions placed on the transmission system. The thesis also extends the new ETA factors calculation procedure to restructure a new economic dispatch scheme where multiple sets of generators are economically dispatched to meet their corresponding load and their share of the losses.
Automatic calculation of massive two-loop self-energies with XLOOPS
International Nuclear Information System (INIS)
Franzkowski, J.
1997-01-01
Within the program package XLOOPS it is possible to calculate self-energies up to the two-loop level for arbitrary massive particles. The program package -written in MAPLE (Char et al., Maple V Language Reference Manual (Springer, 1991); Char et al., Maple V Library Reference Manual (Springer, 1991)) - is designed to deal with the full tensor structure of the occurring integrals. This means that applications are not restricted to those cases where the reduction to scalars via equivalence theorem is allowed. The algorithms handle two-loop integrals analytically if this is possible. For those topologies where no analytic result for the general mass case is available, the diagrams are reduced to integral representations which encounter at most at two-fold integration. These integral representations are numerically stable and can be performed easily using VEGAS (Lepage, J. Comp. Phys. 27 (1978) 192; Lepage, Cornell Univ. Preprint CLNS-80/447 (1980)). (orig.)
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.)
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…
International Nuclear Information System (INIS)
Takada, Hiroshi; Yoshizawa, Nobuaki; Ishibashi, Kenji.
1996-08-01
For the OECD/NEA code intercomparison, nuclide production cross sections of 16 O, 27 Al, nat Fe, 59 Co, nat Zr and 197 Au for the proton incidence with energies of 20 MeV to 5 GeV are calculated with the HETC-3STEP code based on the intranuclear cascade evaporation model including the preequilibrium and high energy fission processes. In the code, the level density parameter derived by Ignatyuk, the atomic mass table of Audi and Wapstra and the mass formula derived by Tachibana et al. are newly employed in the evaporation calculation part. The calculated results are compared with the experimental ones. It is confirmed that HETC-3STEP reproduces the production of the nuclides having the mass number close to that of the target nucleus with an accuracy of a factor of two to three at incident proton energies above 100 MeV for nat Zr and 197 Au. However, the HETC-3STEP code has poor accuracy on the nuclide production at low incident energies and the light nuclide production through the fragmentation process induced by protons with energies above hundreds of MeV. Therefore, further improvement is required. (author)
International Nuclear Information System (INIS)
Gesheva-Atanasova, N.
2008-01-01
The aim of this study is: 1) to propose a procedure and a program for monitor unit calculation for radiation therapy with high energy photon beams, based on data measured by author; 2) to compare this data with published one and 3) to evaluate the precision of the monitor unit calculation program. From this study it could be concluded that, we reproduced with a good agreement the published data, except the TPR values for dept up to 5 cm. The measured relative weight of upper and lower jaws - parameter A was dramatically different from the published data, but perfectly described the collimator exchange effect for our treatment machine. No difference was found between the head scatter ratios, measured in a mini phantom and those measured with a proper brass buildup cap. Our monitor unit calculation program was found to be reliable and it can be applied for check up of the patient's plans for irradiation with high energy photon beams and for some fast calculations. Because of the identity in the construction, design and characteristics of the Siemens accelerators, and the agreement with the published data for the same beam qualities, we hope that most of our experimental data and this program can be used after verification in other hospitals
Energy Technology Data Exchange (ETDEWEB)
Goebel, W
1984-06-01
During the winter season the process energy consumption of biomass conversion plants is relatively high. Apart from the quantity and temperature of manures and insulation of the fermentation tank the process energy consumption depends on the efficiency of the heating system. Moreover, heat losses decide on the required quantities of process energy. Compared with the process energy consumption the electric power consumption of the engines supplying the biomass conversion plant is relatively low. Along with calculations tests and measurements in a biomass conversion plant during the winter season of 1981/1982 give access to the interrelation between process energy and electric power consumption.
Jin, Dongliang; Coasne, Benoit
2017-10-24
Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using two water molecular models, free energy calculations consisting of the Einstein molecule approach in combination with semigrand Monte Carlo simulations are used to determine the pressure-temperature phase diagram of methane hydrate. With these calculations, we also estimate the chemical potentials of water and methane and methane occupancy at coexistence. Second, we also consider two other advanced molecular simulation techniques that allow probing the phase diagram of methane hydrate: the direct coexistence method in the Grand Canonical ensemble and the hyperparallel tempering Monte Carlo method. These two direct techniques are found to provide stability conditions that are consistent with the pressure-temperature phase diagram obtained using rigorous free energy calculations. The phase diagram obtained in this work, which is found to be consistent with previous simulation studies, is close to its experimental counterpart provided the TIP4P/Ice model is used to describe the water molecule.
Romanovich, A. A.; Romanovich, M. A.; Apukhtina, I. V.
2018-03-01
The article considers topical issues of energy saving in cement production with the use of a technological grinding complex, which includes a press roller grinder and a ball mill. Rational conditions of grinding are proposed for pre-shredded material through the installation of blade energy exchange devices (BEED) in the mill drum. The loading level in the first chamber varies periodically depending on the drum rotation angle, equipped with BEED. In the zone of BEED’s active action, there is a “scooping” of a part of grinding bodies together with crushed material, raising them to a height and giving them a longitudinally transverse movement, which is different from movement created in the mill without BEED. At the same time, additional work that consumes engine power is being done. A technique is proposed for calculating the additional engine power consumption of a mill, equipped with a BEED. This power is spent on creating a longitudinal-transverse motion of grinding bodies and its first and second chambers in areas of active influence of the BEED. Comparative analysis of results obtained experimentally and calculations of proposed equations show a high convergence of results. These analytical dependencies may be interest to Russian and foreign organizations that carry out their activities in the field of design and manufacture of cement equipment, as well as to cement producers.
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.
Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(-1-1-1) surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. We would like to thank Su-huai Wei for helpful discussions. Computing resources were provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project.
Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.
2017-05-01
This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.
A practical method to calculate the R1 index of waste-to-energy facilities.
Viganò, Federico
2018-03-01
According to Directive 98/2008/EC, the operation carried out by an incinerator of Municipal Solid Waste (MSW) is classified either as energy recovery (R1) or as disposal (D10) depending on the result achieved by the application of the R1 formula. In 2011 the DG Environment of the European Commission (EC) issued some non-binding guidelines on the interpretation of such a formula that clarified many aspects related to its application. A point not fully clarified by the EC guidelines is the determination of the energy contained in the treated waste (E W ). For this term of the formula, reference is made to the indirect method for the calculation of boiler thermal efficiency, as defined by the norm EN 12952-15. However, the application of such a norm to an entire year of operation of a Waste-to-Energy (WtE) boiler is not immediate. Therefore, a practical method for the calculation of the E W term has been developed in the framework of a collaboration between the MatER Study Centre and the Lombardy Region (Italy). The method is based on: (i) the identification of the most reliable data available from the Distributed Control System (DCS) of the plant; (ii) the definition of a control volume around the boiler(s) also based on the availability of data; (iii) the closure of the mass balance for such a control volume; (iv) the energy balance of the same control volume that gives, thus, the E W term of the R1 formula. The method has been applied in 2015-2016 to nine plants, generating a number of interesting data reported and discussed in this work, such as R1 index values, Lower Heating Values (LHV) of the treated wastes, main sources of energy losses in WtE boilers, etc. For one case study, discussed in detail in this work, the law of propagation of uncertainties has been applied according to the ISO/IEC Guide 98-3, leading to the assessment of the accuracy of the method, which resulted in ±2.4% with a confidence level of circa 95%. Copyright © 2017 Elsevier Ltd. All