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
Estimation of fluctuation in restricted energy loss
International Nuclear Information System (INIS)
Doke, T.; Hayashi, T.; Nagata, K.
1983-01-01
Restricted Energy Loss (REL) is defined as an energy loss [(dE/dX)/sub E//sub delta/<ν/] that produced the delta-rays of energies less than some specified energy ν and is often used as a simple measure of track structure. For example, REL is a measure of track formation threshold in plastic track detector and the growth rate of track in chemical etching solution is considered to depend only on REL given along the track. Using a stack of elastic sheets, recently, it became possible to identify isotopes of incident particles. In that case, the limit of mass resolution is determined by fluctuation of REL in the length of etch pit produced along the path of particle. A computer program was developed to calculate the probability distribution for energy deposition in absorber allowing for electron escape. In this calculation, it is assumed that all electrons with energies greater than a certain value epsilon/sub d/ escape. This means that this calculation directly gives the fluctuation of REL. Therefore, we tried to use the computer program to estimate the ultimate mass resolution in plastic detector. In this paper, we show firstly the comparison of ASB's calculation with the experimental results obtained by a gas counter and next the results of estimation of ultimate mass resolution in plastic detectors
Measurement of magnetic fluctuation induced energy transport
International Nuclear Information System (INIS)
Fiksel, G.; Prager, S.C.; Shen, W.; Stoneking, M.
1993-11-01
The local electron energy flux produced by magnetic fluctuations has been measured directly in the MST reversed field pinch (over the radial range r/a > 0.75). The flux, produced by electrons traveling parallel to a fluctuating magnetic field, is obtained from correlation between the fluctuations in the parallel heat flux and the radial magnetic field. The fluctuation induced flux is large (100 kW/cm 2 ) in the ''core'' (r/a 2 ) in the edge
Ground state energy fluctuations in the nuclear shell model
International Nuclear Information System (INIS)
Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.
2005-01-01
Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states
Stochastic dark energy from inflationary quantum fluctuations
Glavan, Dražen; Prokopec, Tomislav; Starobinsky, Alexei A.
2018-05-01
We study the quantum backreaction from inflationary fluctuations of a very light, non-minimally coupled spectator scalar and show that it is a viable candidate for dark energy. The problem is solved by suitably adapting the formalism of stochastic inflation. This allows us to self-consistently account for the backreaction on the background expansion rate of the Universe where its effects are large. This framework is equivalent to that of semiclassical gravity in which matter vacuum fluctuations are included at the one loop level, but purely quantum gravitational fluctuations are neglected. Our results show that dark energy in our model can be characterized by a distinct effective equation of state parameter (as a function of redshift) which allows for testing of the model at the level of the background.
Equilibrium fluctuation energy of gyrokinetic plasma
International Nuclear Information System (INIS)
Krommes, J.A.; Lee, W.W.; Oberman, C.
1985-11-01
The thermal equilibrium electric field fluctuation energy of the gyrokinetic model of magnetized plasma is computed, and found to be smaller than the well-known result (k)/8π = 1/2T/[1 + (klambda/sub D/) 2 ] valid for arbitrarily magnetized plasmas. It is shown that, in a certain sense, the equilibrium electric field energy is minimum in the gyrokinetic regime. 13 refs., 2 figs
Calculation of gas gain fluctuations in uniform fields
Schindler, H; Veenhof, R
2010-01-01
Fluctuations of the charge amplification factor (gain) are a key element for assessing the performance of gas-based particle detectors In this report we present Monte Carlo calculations of electron avalanches based on the Magboltz program In terms of a simple model extracted from the simulation an intuitive explanation for the impact of the gas mixture and the electric field on the gain spectrum is proposed.
Fluctuations in high-energy particle collisions
International Nuclear Information System (INIS)
Gronqvist, Hanna
2016-01-01
We study fluctuations that are omnipresent in high-energy particle collisions. These fluctuations can be either of either classical or quantum origin and we will study both. Firstly, we consider the type of quantum fluctuations that arise in proton-proton collisions. These are computable perturbatively in quantum field theory and we will focus on a specific class of diagrams in this set-up. Secondly, we will consider the fluctuations that are present in collisions between nuclei that can be heavier than protons. These are the quantum laws of nature that describe the positions of nucleons within a nucleus, but also the hydrodynamic fluctuations of classical, thermal origin that affect the evolution of the medium produced in heavy-ion collisions. The fluctuations arising in proton-proton collisions can be computed analytically up to a certain order in perturbative quantum field theory. We will focus on one-loop diagrams of a fixed topology. Loop diagrams give rise to integrals that typically are hard to evaluate. We show how modern mathematical methods can be used to ease their computation. We will study the relations among unitarity cuts of a diagram, the discontinuity across the corresponding branch cut and the coproduct. We show how the original integral corresponding to a given diagram can be reconstructed from the information contained in the coproduct. We expect that these methods can be applied to solve more complicated topologies and help in the computation of new amplitudes in the future. Finally, we study the two types of fluctuations arising in heavy-ion collisions. These are related either to the initial state or the intermediate state of matter produced in such collisions. The initial state fluctuations are experimentally observed to give rise to non-Gaussianities in the final-state spectra. We show how these non-Gaussianities can be explained by the random position and interaction energy of 'sources' in the colliding nuclei. Furthermore, we
Energy dependence of strangeness production and event-byevent fluctuations
Directory of Open Access Journals (Sweden)
Rustamov Anar
2018-01-01
Full Text Available We review the energy dependence of strangeness production in nucleus-nucleus collisions and contrast it with the experimental observations in pp and p-A collisions at LHC energies as a function of the charged particle multiplicities. For the high multiplicity final states the results from pp and p-Pb reactions systematically approach the values obtained from Pb-Pb collisions. In statistical models this implies an approach to the thermodynamic limit, where differences of mean multiplicities between various formalisms, such as Canonical and Grand Canonical Ensembles, vanish. Furthermore, we report on event-by-event net-proton fluctuations as measured by STAR at RHIC/BNL and by ALICE at LHC/CERN and discuss various non-dynamical contributions to these measurements, which should be properly subtracted before comparison to theoretical calculations on dynamical net-baryon fluctuations.
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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
Energy and transverse momentum fluctuations in the equilibrium quantum systems
International Nuclear Information System (INIS)
Gorenstein, M.I.; Rybczyński, M.
2014-01-01
The fluctuations in the ideal quantum gases are studied using the strongly intensive measures Δ[A,B] and Σ[A,B] defined in terms of two extensive quantities A and B. In the present Letter, these extensive quantities are taken as the motional variable, A=X, the system energy E or transverse momentum P T , and number of particles, B=N. This choice is most often considered in studying the event-by-event fluctuations and correlations in high energy nucleus–nucleus collisions. The recently proposed special normalization ensures that Δ and Σ are dimensionless and equal to unity for fluctuations given by the independent particle model. In statistical mechanics, the grand canonical ensemble formulation within the Boltzmann approximation gives an example of independent particle model. Our results demonstrate the effects due to the Bose and Fermi statistics. Estimates of the effects of quantum statistics in the hadron gas at temperatures and chemical potentials typical for thermal models of hadron production in high energy collisions are presented. In the case of massless particles and zero chemical potential the Δ and Σ measures are calculated analytically/
Beam Energy Scan of Specific Heat Through Temperature Fluctuations in Heavy Ion Collisions
Basu, Sumit; Nandi, Basanta K.; Chatterjee, Sandeep; Chatterjee, Rupa; Nayak, Tapan
2016-01-01
Temperature fluctuations may have two distinct origins, first, quantum fluctuations that are initial state fluctuations, and second, thermodynamical fluctuations. We discuss a method of extracting the thermodynamic temperature from the mean transverse momentum of pions, by using controllable parameters such as centrality of the system, and range of the transverse momenta. Event-by-event fluctuations in global temperature over a large phase space provide the specific heat of the system. We present Beam Energy Scan of specific heat from data, AMPT and HRG model prediction. Experimental results from NA49, STAR, PHENIX, PHOBOS and ALICE are combined to obtain the specific heat as a function of beam energy. These results are compared to calculations from AMPT event generator, HRG model and lattice calculations, respectively.
Quantum density fluctuations in liquid neon from linearized path-integral calculations
International Nuclear Information System (INIS)
Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.
2007-01-01
The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)
Calculation and analysis of thermal–hydraulics fluctuations in pressurized water reactors
International Nuclear Information System (INIS)
Malmir, Hessam; Vosoughi, Naser
2015-01-01
Highlights: • Single-phase thermal–hydraulics noise equations are originally derived in the frequency domain. • The fluctuations of all the coolant parameters are calculated, without any simplifying assumptions. • The radial distribution of the temperature fluctuations in the fuel, gap and cladding are taken into account. • The closed-loop calculations are performed by means of the point kinetics noise theory. • Both the space- and frequency-dependence of the thermal–hydraulics fluctuations are analyzed. - Abstract: Analysis of thermal–hydraulics fluctuations in pressurized water reactors (e.g., local and global temperature or density fluctuations, as well as primary and charging pumps fluctuations) has various applications in calculation or measurement of the core dynamical parameters (temperature or density reactivity coefficients) in addition to thermal–hydraulics surveillance and diagnostics. In this paper, the thermal–hydraulics fluctuations in PWRs are investigated. At first, the single-phase thermal–hydraulics noise equations (in the frequency domain) are originally derived, without any simplifying assumptions. The fluctuations of all the coolant parameters, as well as the radial distribution of the temperature fluctuations in the fuel, gap and cladding are taken into account. Then, the derived governing equations are discretized using the finite volume method (FVM). Based on the discretized equations and the proposed algorithm of solving, a single heated channel noise calculation code (SHC-Noise) is developed, by which the steady-state and fluctuating parameters of PWR fuel assemblies can be calculated. The noise sources include the inlet coolant temperature and velocity fluctuations, in addition to the power density noises. The developed SHC-Noise code is benchmarked in different cases and scenarios. Furthermore, to show the effects of the power feedbacks, the closed-loop calculations are performed by means of the point kinetics noise
K/pi Fluctuations at Relativistic Energies
Czech Academy of Sciences Publication Activity Database
Abelev, B. I.; Aggarwal, M. M.; Ahammed, Z.; Anderson, B. D.; Arkhipkin, D.; Averichev, G. S.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Baumgart, S.; Beavis, D.R.; Bellwied, R.; Benedosso, F.; Betancourt, M.J.; Betts, R. R.; Bhasin, A.; Bhati, A.K.; Bichsel, H.; Bielčík, Jaroslav; Bielčíková, Jana; Biritz, B.; Bland, L.C.; Bombara, M.; Bonner, B. E.; Botje, M.; Bouchet, J.; Braidot, E.; Brandin, A. V.; Bruna, E.; Bueltmann, S.; Burton, T. P.; Bysterský, Michal; Cai, X.Z.; Caines, H.; Sanchez, M.C.D.; Catu, O.; Cebra, D.; Cendejas, R.; Cervantes, M.C.; Chajecki, Z.; Chaloupka, Petr; Chattopadhyay, S.; Chen, H.F.; Chen, J.H.; Cheng, J.; Cherney, M.; Chikanian, A.; Choi, K.E.; Christie, W.; Clarke, R.F.; Codrington, M.J.M.; Corliss, R.; Cormier, T.M.; Coserea, R. M.; Cramer, J. G.; Crawford, H. J.; Das, D.; Dash, S.; Daugherity, M.; De Silva, L.C.; Dedovich, T. G.; DePhillips, M.; Derevschikov, A.A.; de Souza, R.D.; Didenko, L.; Djawotho, P.; Dunlop, J.C.; Mazumdar, M.R.D.; Edwards, W.R.; Efimov, L.G.; Elhalhuli, E.; Elnimr, M.; Emelianov, V.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Eun, L.; Fachini, P.; Fatemi, R.; Fedorisin, J.; Feng, A.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Gagliardi, C. A.; Gaillard, L.; Ganti, M. S.; Gangaharan, D.R.; Garcia-Solis, E.J.; Geromitsos, A.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gorbunov, Y.N.; Gordon, A.; Grebenyuk, O.; Grosnick, D.; Grube, B.; Guertin, S.M.; Guimaraes, K.S.F.F.; Gupta, A.; Gupta, N.; Guryn, W.; Haag, B.; Hallman, T.J.; Hamed, A.; Harris, J.W.; He, W.; Heinz, M.; Heppelmann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffman, A.M.; Hoffmann, G.W.; Hofman, D.J.; Hollis, R.S.; Huang, H.Z.; Humanic, T.J.; Igo, G.; Iordanova, A.; Jacobs, P.; Jacobs, W.W.; Jakl, Pavel; Jena, C.; Jin, F.; Jones, C.L.; Jones, P.G.; Joseph, J.; Judd, E.G.; Kabana, S.; Kajimoto, K.; Kang, K.; Kapitán, Jan; Keane, D.; Kechechyan, A.; Kettler, D.; Khodyrev, V.Yu.; Kikola, D.P.; Kiryluk, J.; Kisiel, A.; Klein, S.R.; Knospe, A.G.; Kocoloski, A.; Koetke, D.D.; Kopytine, M.; Korsch, W.; Kotchenda, L.; Kushpil, Vasilij; Kravtsov, P.; Kravtsov, V.I.; Krueger, K.; Krus, M.; Kuhn, C.; Kumar, L.; Kurnadi, P.; Lamont, M.A.C.; Landgraf, J.M.; LaPointe, S.; Lauret, J.; Lebedev, A.; Lednický, Richard; Lee, Ch.; Lee, J.H.; Leight, W.; LeVine, M.J.; Li, N.; Li, C.; Li, Y.; Lin, G.; Lindenbaum, S.J.; Lisa, M.A.; Liu, F.; Liu, J.; Liu, L.; Ljubicic, T.; Llope, W.J.; Longacre, R.S.; Love, W.A.; Lu, Y.; Ludlam, T.; Ma, G.L.; Ma, Y.G.; Mahapatra, D.P.; Majka, R.; Mall, O.I.; Mangotra, L.K.; Manweiler, R.; Margetis, S.; Markert, C.; Matis, H.S.; Matulenko, Yu.A.; McShane, T.S.; Meschanin, A.; Milner, R.; Minaev, N.G.; Mioduszewski, S.; Mischke, A.; Mitchell, J.; Mohanty, B.; Morozov, D.A.; Munhoz, M. G.; Nandi, B.K.; Nattrass, C.; Nayak, T. K.; Nelson, J.M.; Netrakanti, P.K.; Ng, M.J.; Nogach, L.V.; Nurushev, S.B.; Odyniec, G.; Ogawa, A.; Okada, H.; Okorokov, V.; Olson, D.; Pachr, M.; Page, B.S.; Pal, S.K.; Pandit, Y.; Panebratsev, Y.; Panitkin, S.Y.; Pawlak, T.; Peitzmann, T.; Perevoztchikov, V.; Perkins, C.; Peryt, W.; Phatak, S.C.; Poljak, N.; Poskanzer, A.M.; Potukuchi, B.V.K.S.; Prindle, D.; Pruneau, C.; Pruthi, N.K.; Putschke, J.; Raniwala, R.; Raniwala, S.; Ray, R.L.; Redwine, R.; Reed, R.; Ridiger, A.; Ritter, H.G.; Roberts, J.B.; Rogachevskiy, O.V.; Romero, J.L.; Rose, A.; Roy, C.; Ruan, L.; Russcher, M.J.; Sahoo, R.; Sakrejda, I.; Salur, S.; Sandweiss, J.; Sarsour, M.; Schambach, J.; Scharenberg, R.P.; Schmitz, N.; Seger, J.; Selyuzhenkov, I.; Seyboth, P.; Shabetai, A.; Shahaliev, E.; Shao, M.; Sharma, M.; Shi, S.S.; Shi, X.H.; Sichtermann, E.P.; Simon, F.; Singaraju, R.N.; Skoby, M.J.; Smirnov, N.; Snellings, R.; Sorensen, P.; Sowinski, J.; Spinka, H.M.; Srivastava, B.; Stadnik, A.; Stanislaus, T.D.S.; Staszak, D.; Strikhanov, M.; Stringfellow, B.; Suaide, A.A.P.; Suarez, M.C.; Subba, N.L.; Šumbera, Michal; Sun, X.M.; Sun, Y.; Sun, Z.; Surrow, B.; Symons, T.J.M.; de Toledo, A. S.; Takahashi, J.; Tang, A.H.; Tang, Z.; Tarini, L.H.; Tarnowsky, T.; Thein, D.; Thomas, J.H.; Tian, J.; Timmins, A.R.; Timoshenko, S.; Tlustý, David; Tokarev, M. V.; Tram, V.N.; Trattner, A.L.; Trentalange, S.; Tribble, R. E.; Tsai, O.D.; Ulery, J.; Ullrich, T.; Underwood, D.G.; Van Buren, G.; van Leeuwen, M.; Molen, A.M.V.; Vanfossen, J.A.; Varma, R.; Vasconcelos, G.M.S.; Vasilevski, I.M.; Vasiliev, A.; Videbaek, F.; Vigdor, S.E.; Viyogi, Y. P.; Vokal, S.; Voloshin, S.A.; Wada, M.; Walker, M.; Wang, F.; Wang, G.; Wang, J.S.; Wang, Q.; Wang, X.; Wang, X.L.; Wang, Y.; Webb, G.; Webb, J.C.; Westfall, G.D.; Whitten, C.; Wieman, H.; Wissink, S.W.; Witt, R.; Wu, Y.; Xie, W.; Xu, N.; Xu, Q.H.; Xu, Y.; Xu, Z.; Yang, P.; Yepes, P.; Yip, K.; Yoo, I.K.; Yue, Q.; Zawisza, M.; Zbroszczyk, H.; Zhan, W.; Zhang, S.; Zhang, W.M.; Zhang, X.P.; Zhang, Y.; Zhang, Z.P.; Zhao, Y.; Zhong, C.; Zhou, J.; Zoulkarneev, R.; Zoulkarneeva, Y.; Zuo, J.X.
2009-01-01
Roč. 103, č. 9 (2009), 092301/1-092301/6 ISSN 0031-9007 R&D Projects: GA ČR GA202/07/0079; GA MŠk LC07048; GA MŠk LA09013 Institutional research plan: CEZ:AV0Z10480505; CEZ:AV0Z10100502 Keywords : heavy-ion collisions * strangeness * fluctuations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 7.328, year: 2009
Fluctuation and thermal energy balance for drift-wave turbulence
International Nuclear Information System (INIS)
Kim, Chang-Bae; Horton, W.
1990-05-01
Energy conservation for the drift-wave system is shown to be separated into the wave-energy power balance equation and an ambient thermal-energy transport equation containing the anomalous transport fluxes produced by the fluctuations. The wave energy equation relates the wave energy density and wave energy flux to the anomalous transport flux and the dissipation of the fluctuations. The thermal balance equation determines the evolution of the temperature profiles from the divergence of the anomalous heat flux, the collisional heating and cooling mechanisms and the toroidal pumping effect. 16 refs., 1 tab
Fluctuation and thermal energy balance for drift-wave turbulence
International Nuclear Information System (INIS)
Changbae Kim; Horton, W.
1991-01-01
Energy conservation for the drift-wave system is shown to be separated into the wave-energy power balance equation and an ambient thermal-energy transport equation containing the anomalous transport fluxes produced by the fluctuations. The wave energy equation relates the wave energy density and wave energy flux to the anomalous transport flux and the dissipation of the fluctuations. The thermal balance equation determines the evolution of the temperature profiles from the divergence of the anomalous heat flux, the collisional heating and cooling mechanisms and the toroidal pumping effect. (author)
Reactivity calculation with reduction of the nuclear power fluctuations
International Nuclear Information System (INIS)
Suescun Diaz, Daniel; Senra Martinez, Aquilino
2009-01-01
A new formulation is presented in this paper for the calculation of reactivity, which is simpler than the formulation that uses the Laplace and Z transforms. A treatment is also made to reduce the intensity of the noise found in the nuclear power signal used in the calculation of reactivity. Two classes of different filters are used for that. This treatment is based on the fact that the reactivity can be written by using the compose Simpson's rule resulting in a sum of two convolution terms with response to the impulse that is characteristic of a linear system. The linear part is calculated by using the filter named finite impulse response filter (FIR). The non-linear part is calculated using the filter exponentially adjusted by the least squares method, which does not cause attenuation in the reactivity calculation.
Reactivity calculation with reduction of the nuclear power fluctuations
Energy Technology Data Exchange (ETDEWEB)
Suescun Diaz, Daniel [COPPE/UFRJ, Programa de Engenharia Nuclear, Caixa Postal 68509, CEP 21941-914 RJ (Brazil)], E-mail: dsuescun@hotmail.com; Senra Martinez, Aquilino [COPPE/UFRJ, Programa de Engenharia Nuclear, Caixa Postal 68509, CEP 21941-914 RJ (Brazil)
2009-05-15
A new formulation is presented in this paper for the calculation of reactivity, which is simpler than the formulation that uses the Laplace and Z transforms. A treatment is also made to reduce the intensity of the noise found in the nuclear power signal used in the calculation of reactivity. Two classes of different filters are used for that. This treatment is based on the fact that the reactivity can be written by using the compose Simpson's rule resulting in a sum of two convolution terms with response to the impulse that is characteristic of a linear system. The linear part is calculated by using the filter named finite impulse response filter (FIR). The non-linear part is calculated using the filter exponentially adjusted by the least squares method, which does not cause attenuation in the reactivity calculation.
Dynamical charge fluctuation at FAIR energy
International Nuclear Information System (INIS)
Ghosh, Somnath; Mukhopadhyay, Amitabha
2015-01-01
The Compressed Baryonic Matter (CBM) experiment to be held at the Facility for antiproton and ion research (FAIR) is being designed to investigate the baryonic matter under extreme thermodynamic conditions. The hot and dense matter produced in this experiment will be rich in baryon number. It would be worthwhile to examine how the signatures proposed for identifying and characterizing a baryon free QGP like state behave in a baryon rich environment. Event-by-event fluctuation of net electrical charge and/or baryon number is one such indicator of the formation of the QGP, used and tested in RHIC and LHC heavy-ion experiments. One starts by defining the net charge Q = (N + - N - ) and the total charge N ch = (N + + N - ) where the quantities N + and N - are respectively, the multiplicities of positively and negatively charged particles
Energy harvesting from hydraulic pressure fluctuations
International Nuclear Information System (INIS)
Cunefare, K A; Skow, E A; Erturk, A; Savor, J; Verma, N; Cacan, M R
2013-01-01
State-of-the-art hydraulic hose and piping systems employ integral sensor nodes for structural health monitoring to avoid catastrophic failures. Energy harvesting in hydraulic systems could enable self-powered wireless sensor nodes for applications such as energy-autonomous structural health monitoring and prognosis. Hydraulic systems inherently have a high energy intensity associated with the mean pressure and flow. Accompanying the mean pressure is the dynamic pressure ripple, which is caused by the action of pumps and actuators. Pressure ripple is a deterministic source with a periodic time-domain behavior conducive to energy harvesting. An energy harvester prototype was designed for generating low-power electricity from pressure ripples. The prototype employed an axially-poled off-the-shelf piezoelectric stack. A housing isolated the stack from the hydraulic fluid while maintaining a mechanical coupling allowing for dynamic-pressure-induced deflection of the stack. The prototype exhibited an off-resonance energy harvesting problem since the fundamental resonance of the piezoelectric stack was much higher than the frequency content of the pressure ripple. The prototype was designed to provide a suitable power output for powering sensors with a maximum output of 1.2 mW. This work also presents electromechanical model simulations and experimental characterization of the piezoelectric power output from the pressure ripple in terms of the force transmitted into the harvester. (paper)
Beam energy gain fluctuation in a linac caused by RF system noise
International Nuclear Information System (INIS)
Sakaki, H.; Yoshikawa, H.; Hori, T.; Yokomizo, H.
2002-01-01
In this paper, energy gain fluctuation caused by white noise in a linear accelerator is calculated. First, we formulate a computational procedure to determine the energy gain in the acceleration structure. Then, using this computational procedure, the size of the white noise of the gain is calculated. These noise sources are caused by various RF components, especially the thyratron. The calculated gain fluctuation per one RF system is ±0.054%∼±0.134%(±3σ). In general, it is difficult to control white noise. This gain fluctuation is composed only of the white noise. Therefore, this value has the same meaning as a 'Control threshold'. Thus, the control method can be evaluated based on this value
Energy and Heat Fluctuations in a Temperature Quench
Energy Technology Data Exchange (ETDEWEB)
Zannetti, M.; Corberi, F. [Dipartimento di Fisica “E. Caianiello”, and CNISM, Unità di Salerno, Università di Salerno, via Giovanni Paolo II 132, 84084 Fisciano (Italy); Gonnella, G. [Dipartimento di Fisica, Università di Bari and INFN, Sezione di Bari, via Amendola 173, 70126 Bari (Italy); Piscitelli, A., E-mail: mrc.zannetti@gmail.com, E-mail: corberi@sa.infn.it, E-mail: gonnella@ba.infn.it, E-mail: antps@hotmial.it [Division of Physical Sciences, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, 637371 (Singapore)
2014-10-15
Fluctuations of energy and heat are investigated during the relaxation following the instantaneous temperature quench of an extended system. Results are obtained analytically for the Gaussian model and for the large N model quenched below the critical temperature T{sub c}. The main finding is that fluctuations exceeding a critical threshold do condense. Though driven by a mechanism similar to that of Bose—Einstein condensation, this phenomenon is an out-of-equilibrium feature produced by the breaking of energy equipartition occurring in the transient regime. The dynamical nature of the transition is illustrated by phase diagrams extending in the time direction. (general)
Fuel Cells for Balancing Fluctuation Renewable Energy Sources
DEFF Research Database (Denmark)
Mathiesen, Brian Vad
2007-01-01
In the perspective of using fuel cells for integration of fluctuating renewable energy the SOFCs are the most promising. These cells have the advantage of significantly higher electricity efficiency than competing technologies and fuel flexibility. Fuel cells in general also have the advantage of...... with hydrogen production or electric cars, and on the other hand using biomass and bio fuels [11]. Fuel cells can have an important role in these future energy systems.......In the perspective of using fuel cells for integration of fluctuating renewable energy the SOFCs are the most promising. These cells have the advantage of significantly higher electricity efficiency than competing technologies and fuel flexibility. Fuel cells in general also have the advantage...... flexibility, such as SOFCs, heat pumps and heat storage technologies are more important than storing electricity as hydrogen via electrolysis in energy systems with high amounts of wind [12]. Unnecessary energy conversions should be avoided. However in future energy systems with wind providing more than 50...
Signal yields, energy resolution, and recombination fluctuations in liquid xenon
Akerib, D. S.; Alsum, S.; Araújo, H. M.; Bai, X.; Bailey, A. J.; Balajthy, J.; Beltrame, P.; Bernard, E. P.; Bernstein, A.; Biesiadzinski, T. P.; Boulton, E. M.; Bramante, R.; Brás, P.; Byram, D.; Cahn, S. B.; Carmona-Benitez, M. C.; Chan, C.; Chiller, A. A.; Chiller, C.; Currie, A.; Cutter, J. E.; Davison, T. J. R.; Dobi, A.; Dobson, J. E. Y.; Druszkiewicz, E.; Edwards, B. N.; Faham, C. H.; Fiorucci, S.; Gaitskell, R. J.; Gehman, V. M.; Ghag, C.; Gibson, K. R.; Gilchriese, M. G. D.; Hall, C. R.; Hanhardt, M.; Haselschwardt, S. J.; Hertel, S. A.; Hogan, D. P.; Horn, M.; Huang, D. Q.; Ignarra, C. M.; Ihm, M.; Jacobsen, R. G.; Ji, W.; Kamdin, K.; Kazkaz, K.; Khaitan, D.; Knoche, R.; Larsen, N. A.; Lee, C.; Lenardo, B. G.; Lesko, K. T.; Lindote, A.; Lopes, M. I.; Manalaysay, A.; Mannino, R. L.; Marzioni, M. F.; McKinsey, D. N.; Mei, D.-M.; Mock, J.; Moongweluwan, M.; Morad, J. A.; Murphy, A. St. J.; Nehrkorn, C.; Nelson, H. N.; Neves, F.; O'Sullivan, K.; Oliver-Mallory, K. C.; Palladino, K. J.; Pease, E. K.; Phelps, P.; Reichhart, L.; Rhyne, C.; Shaw, S.; Shutt, T. A.; Silva, C.; Solmaz, M.; Solovov, V. N.; Sorensen, P.; Stephenson, S.; Sumner, T. J.; Szydagis, M.; Taylor, D. J.; Taylor, W. C.; Tennyson, B. P.; Terman, P. A.; Tiedt, D. R.; To, W. H.; Tripathi, M.; Tvrznikova, L.; Uvarov, S.; Verbus, J. R.; Webb, R. C.; White, J. T.; Whitis, T. J.; Witherell, M. S.; Wolfs, F. L. H.; Xu, J.; Yazdani, K.; Young, S. K.; Zhang, C.; LUX Collaboration
2017-01-01
This work presents an analysis of monoenergetic electronic recoil peaks in the dark-matter-search and calibration data from the first underground science run of the Large Underground Xenon (LUX) detector. Liquid xenon charge and light yields for electronic recoil energies between 5.2 and 661.7 keV are measured, as well as the energy resolution for the LUX detector at those same energies. Additionally, there is an interpretation of existing measurements and descriptions of electron-ion recombination fluctuations in liquid xenon as limiting cases of a more general liquid xenon recombination fluctuation model. Measurements of the standard deviation of these fluctuations at monoenergetic electronic recoil peaks exhibit a linear dependence on the number of ions for energy deposits up to 661.7 keV, consistent with previous LUX measurements between 2 and 16 keV with 3H. We highlight similarities in liquid xenon recombination for electronic and nuclear recoils with a comparison of recombination fluctuations measured with low-energy calibration data.
A fluctuation relation for the probability of energy backscatter
Vela-Martin, Alberto; Jimenez, Javier
2017-11-01
We simulate the large scales of an inviscid turbulent flow in a triply periodic box using a dynamic Smagorinsky model for the sub-grid stresses. The flow, which is forced to constant kinetic energy, is fully reversible and can develop a sustained inverse energy cascade. However, due to the large number of degrees freedom, the probability of spontaneous mean inverse energy flux is negligible. In order to quantify the probability of inverse energy cascades, we test a local fluctuation relation of the form log P(A) = - c(V , t) A , where P(A) = p(| Cs|V,t = A) / p(| Cs|V , t = - A) , p is probability, and | Cs|V,t is the average of the least-squared dynamic model coefficient over volume V and time t. This is confirmed when Cs is averaged over sufficiently large domains and long times, and c is found to depend linearly on V and t. In the limit in which V 1 / 3 is of the order of the integral scale and t is of the order of the eddy-turnover time, we recover a global fluctuation relation that predicts a negligible probability of a sustained inverse energy cascade. For smaller V and t, the local fluctuation relation provides useful predictions on the occurrence of local energy backscatter. Funded by the ERC COTURB project.
Energy and temperature fluctuations in the single electron box
International Nuclear Information System (INIS)
Berg, Tineke L van den; Brange, Fredrik; Samuelsson, Peter
2015-01-01
In mesoscopic and nanoscale systems at low temperatures, charge carriers are typically not in thermal equilibrium with the surrounding lattice. The resulting, non-equilibrium dynamics of electrons has only begun to be explored. Experimentally the time-dependence of the electron temperature (deviating from the lattice temperature) has been investigated in small metallic islands. Motivated by these experiments, we investigate theoretically the electronic energy and temperature fluctuations in a metallic island in the Coulomb blockade regime, tunnel coupled to an electronic reservoir, i.e. a single electron box. We show that electronic quantum tunnelling between the island and the reservoir, in the absence of any net charge or energy transport, induces fluctuations of the island electron temperature. The full distribution of the energy transfer as well as the island temperature is derived within the framework of full counting statistics. In particular, the low-frequency temperature fluctuations are analysed, fully accounting for charging effects and non-zero reservoir temperature. The experimental requirements for measuring the predicted temperature fluctuations are discussed. (paper)
Energy loss of ions by electric-field fluctuations in a magnetized plasma.
Nersisyan, Hrachya B; Deutsch, Claude
2011-06-01
The results of a theoretical investigation of the energy loss of charged particles in a magnetized classical plasma due to the electric-field fluctuations are reported. The energy loss for a test particle is calculated through the linear-response theory. At vanishing magnetic field, the electric-field fluctuations lead to an energy gain of the charged particle for all velocities. It has been shown that in the presence of strong magnetic field, this effect occurs only at low velocities. In the case of high velocities, the test particle systematically loses its energy due to the interaction with a stochastic electric field. The net effect of the fluctuations is the systematic reduction of the total energy loss (i.e., the sum of the polarization and stochastic energy losses) at vanishing magnetic field and reduction or enhancement at strong field, depending on the velocity of the particle. It is found that the energy loss of the slow heavy ion contains an anomalous term that depends logarithmically on the projectile mass. The physical origin of this anomalous term is the coupling between the cyclotron motion of the plasma electrons and the long-wavelength, low-frequency fluctuations produced by the projectile ion. This effect may strongly enhance the stochastic energy gain of the particle.
International Nuclear Information System (INIS)
Alhassid, Y.; Bush, B.; Yale Univ., New Haven, CT
1990-01-01
The effects of time-dependent shape fluctuations on the giant dipole resonance (GDR) in hot rotating nuclei are investigated. Using the framework of the Landau theory of shape transitions we develop a realistic macroscopic stochastic model to describe the quadrupole time-dependent shape fluctuations and their coupling to the dipole degrees of freedom. In the adiabatic limit the theory reduces to a previous adiabatic theory of static fluctuations in which the GDR cross section is calculated by averaging over the equilibrium distribution with the unitary invariant metric. Nonadiabatic effects are investigated in this model and found to cause structural changes in the resonance cross section and motional narrowing. Comparisons with experimental data are made and deviations from the adiabatic calculations can be explained. In these cases it is possible to determine from the data the damping of the quadrupole motion at finite temperature. (orig.)
Motornenko, A.; Bravina, L.; Gorenstein, M. I.; Magner, A. G.; Zabrodin, E.
2018-03-01
Properties of equilibrated nucleon system are studied within the ultra-relativistic quantum molecular dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system achieves thermal equilibrium due to nucleon-nucleon elastic scattering. For the UrQMD-equilibrium state, nucleon energy spectra, equation of state, particle number fluctuations, and shear viscosity η are calculated. The UrQMD results are compared with both, statistical mechanics and Chapman-Enskog kinetic theory, for a classical system of nucleons with hard-core repulsion.
Information-to-free-energy conversion: Utilizing thermal fluctuations.
Toyabe, Shoichi; Muneyuki, Eiro
2013-01-01
Maxwell's demon is a hypothetical creature that can convert information to free energy. A debate that has lasted for more than 100 years has revealed that the demon's operation does not contradict the laws of thermodynamics; hence, the demon can be realized physically. We briefly review the first experimental demonstration of Maxwell's demon of Szilard's engine type that converts information to free energy. We pump heat from an isothermal environment by using the information about the thermal fluctuations of a Brownian particle and increase the particle's free energy.
Energy transfer between two vacuum-gapped metal plates: Coulomb fluctuations and electron tunneling
Zhang, Zu-Quan; Lü, Jing-Tao; Wang, Jian-Sheng
2018-05-01
Recent experimental measurements for near-field radiative heat transfer between two bodies have been able to approach the gap distance within 2 nm , where the contributions of Coulomb fluctuation and electron tunneling are comparable. Using the nonequilibrium Green's function method in the G0W0 approximation, based on a tight-binding model, we obtain for the energy current a Caroli formula from the Meir-Wingreen formula in the local equilibrium approximation. Also, the Caroli formula is consistent with the evanescent part of the heat transfer from the theory of fluctuational electrodynamics. We go beyond the local equilibrium approximation to study the energy transfer in the crossover region from electron tunneling to Coulomb fluctuation based on a numerical calculation.
A Generalization of Electromagnetic Fluctuation-Induced Casimir Energy
Directory of Open Access Journals (Sweden)
Yi Zheng
2015-01-01
Full Text Available Intermolecular forces responsible for adhesion and cohesion can be classified according to their origins; interactions between charges, ions, random dipole—random dipole (Keesom, random dipole—induced dipole (Debye are due to electrostatic effects; covalent bonding, London dispersion forces between fluctuating dipoles, and Lewis acid-base interactions are due to quantum mechanical effects; pressure and osmotic forces are of entropic origin. Of all these interactions, the London dispersion interaction is universal and exists between all types of atoms as well as macroscopic objects. The dispersion force between macroscopic objects is called Casimir/van der Waals force. It results from alteration of the quantum and thermal fluctuations of the electrodynamic field due to the presence of interfaces and plays a significant role in the interaction between macroscopic objects at micrometer and nanometer length scales. This paper discusses how fluctuational electrodynamics can be used to determine the Casimir energy/pressure between planar multilayer objects. Though it is confirmation of the famous work of Dzyaloshinskii, Lifshitz, and Pitaevskii (DLP, we have solved the problem without having to use methods from quantum field theory that DLP resorted to. Because of this new approach, we have been able to clarify the contributions of propagating and evanescent waves to Casimir energy/pressure in dissipative media.
Considering fluctuation energy as a measure of gyrokinetic turbulence
International Nuclear Information System (INIS)
Plunk, G G; Tatsuno, T; Dorland, W
2012-01-01
In gyrokinetic theory, there are two quadratic measures of fluctuation energy, left invariant under nonlinear interactions, that constrain turbulence. In a recent work (Plunk and Tatsuno 2011 Phys. Rev. Lett. 106 165003) we reported on the novel consequences that this constraint has for the direction and locality of spectral energy transfer. This paper builds on that previous work. We provide a detailed analysis in support of the results of Plunk and Tatsuno (2011 Phys. Rev. Lett. 106 165003), but significantly broaden the scope and use additional methods to address the problem of energy transfer. The perspective taken here is that the fluctuation energies are not merely formal invariants of an idealized model (two-dimensional gyrokinetics (Plunk et al 2010 J. Fluid Mech. 664 407–35)) but also general measures of gyrokinetic turbulence, i.e. quantities that can be used to predict the behavior of turbulence. Although many questions remain open, this paper collects evidence in favor of this perspective by demonstrating in several contexts that constrained spectral energy transfer governs the dynamics. (paper)
What induced China's energy intensity to fluctuate: 1997-2006?
International Nuclear Information System (INIS)
Liao, Hua; Fan, Ying; Wei, Yi-Ming
2007-01-01
China is the second largest energy consumer in the world. During 1997-2002, China's energy intensity declined by 33%. However, it rose by 10.7% over 2003-2005, and declined by 1.2% in 2006. What induced China's energy intensity to fluctuate so drastically? Industry accounts for approximately 70% of the total energy consumption in China. In this paper, we decompose China's industrial energy intensity changes between 1997 and 2002 into sectoral structural effects and efficiency effects (measured by sectoral energy intensities at two-digit level and including the shifts of product mix in the sub-sector or firm level), using Toernqvist and Sato-Vartia Index methods. The results show that in this period, efficiency effects possibly contributed to a majority of the decline, while the contribution from structural effects was less. During 2003-2005, the excessive expansion of high-energy consuming sub-sectors and the high investment ratio were foremost sources of the increasing energy intensity. Attributed to the government efforts, the energy intensity has started to decline slightly since July 2006. In future, to save more energy, in addition to technical progress, China should attach more importance to optimizing its sectoral structure, and lowering its investment ratio
FLUCTUATING ENERGY STORAGE AND NONLINEAR CASCADE IN AN INHOMOGENEOUS CORONAL LOOP
International Nuclear Information System (INIS)
Malara, F.; Nigro, G.; Onofri, M.; Veltri, P.
2010-01-01
The dynamics and the energy balance of large-scale fluctuations in a coronal loop are studied. The loop is represented by a simplified structure where the curvature is neglected and the background magnetic field is uniform. In a previous paper, we studied a similar model where a uniform background density was assumed. The present paper represents a generalization of the previous one and it has the purpose of investigating possible modifications to the large-scale energy balance and dynamics due to a more realistic longitudinally nonuniform density. Large-scale fluctuations are dominated by coherent eigenmodes that nonlinearly couple to produce an energy cascade to smaller scales. Eigenmodes properties are calculated by a simplified linear dissipative model, deriving an expression for the input energy flux that is not substantially modified by the presence of the density inhomogeneity and is independent of dissipation. For typical values of the parameters, the derived input energy flux is comparable with that required to heat the active region corona. Nonlinear couplings are dominated by coherence effects due to the symmetry properties of eigenmodes; the consequences are that the system is in a weakly nonlinear regime that produces fluctuating energy storage in the loop, and that the kinetic and magnetic nonlinear energy fluxes are of the same order, despite the dominance of magnetic energy at large scales. From the energy balance, an expression for the velocity fluctuation is derived, which is valid in the more general case of a nonuniform background density; this estimate is in agreement both with measures of nonthermal velocities in the solar corona and with previous numerical results.
A fluctuation method to calculate the third order elastic constants in crystalline solids
Energy Technology Data Exchange (ETDEWEB)
Chen, Zimu [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Qu, Jianmin, E-mail: j-qu@northwestern.edu [Department of Civil and Environmental Engineering, Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
2015-05-28
This paper derives exact expressions of the isothermal third order elastic constants (TOE) in crystalline solids in terms of the kinetic and potential energies of the system. These expressions reveal that the TOE constants consist of a Born component and a relaxation component. The Born component is simply the third derivative of the system's potential energy with respect to the deformation, while the relaxation component is related to the non-uniform rearrangements of the atoms when the system is subject to a macroscopic deformation. Further, based on the general expressions derived here, a direct (fluctuation) method of computing the isothermal TOE constants is developed. Numerical examples of using this fluctuation method are given to compute the TOE constants of single crystal iron.
Dark energy: Vacuum fluctuations, the effective phantom phase, and holography
International Nuclear Information System (INIS)
Elizalde, E.; Nojiri, S.; Odintsov, S. D.; Wang Peng
2005-01-01
We aim at the construction of dark energy models without exotic matter but with a phantomlike equation of state (an effective phantom phase). The first model we consider is decaying vacuum cosmology where the fluctuations of the vacuum are taken into account. In this case, the phantom cosmology (with an effective, observational ω being less than -1 ) emerges even for the case of a real dark energy with a physical equation of state parameter ω larger than -1. The second proposal is a generalized holographic model, which is produced by the presence of an infrared cutoff. It also leads to an effective phantom phase, which is not a transient one as in the first model. However, we show that quantum effects are able to prevent its evolution towards a big rip singularity
Zero-point quantum fluctuations and dark energy
International Nuclear Information System (INIS)
Maggiore, Michele
2011-01-01
In the Hamiltonian formulation of general relativity, the energy associated to an asymptotically flat space-time with metric g μν is related to the Hamiltonian H GR by E=H GR [g μν ]-H GR [η μν ], where the subtraction of the flat-space contribution is necessary to get rid of an otherwise divergent boundary term. This classic result indicates that the energy associated to flat space does not gravitate. We apply the same principle to study the effect of the zero-point fluctuations of quantum fields in cosmology, proposing that their contribution to cosmic expansion is obtained computing the vacuum energy of quantum fields in a Friedmann-Robertson-Walker space-time with Hubble parameter H(t) and subtracting from it the flat-space contribution. Then the term proportional to Λ c 4 (where Λ c is the UV cutoff) cancels, and the remaining (bare) value of the vacuum energy density is proportional to Λ c 2 H 2 (t). After renormalization, this produces a renormalized vacuum energy density ∼M 2 H 2 (t), where M is the scale where quantum gravity sets is, so for M of the order of the Planck mass a vacuum energy density of the order of the critical density can be obtained without any fine-tuning. The counterterms can be chosen so that the renormalized energy density and pressure satisfy p=wρ, with w a parameter that can be fixed by comparison to the observed value, so, in particular, one can choose w=-1. An energy density evolving in time as H 2 (t) is however observationally excluded as an explanation for the dominant dark energy component that is responsible for the observed acceleration of the Universe. We rather propose that zero-point vacuum fluctuations provide a new subdominant ''dark'' contribution to the cosmic expansion that, for a UV scale M slightly smaller than the Planck mass, is consistent with existing limits and potentially detectable.
International Nuclear Information System (INIS)
Montalvao, Rinaldo W.; De Simone, Alfonso; Vendruscolo, Michele
2012-01-01
Residual dipolar couplings (RDCs) have the potential of providing detailed information about the conformational fluctuations of proteins. It is very challenging, however, to extract such information because of the complex relationship between RDCs and protein structures. A promising approach to decode this relationship involves structure-based calculations of the alignment tensors of protein conformations. By implementing this strategy to generate structural restraints in molecular dynamics simulations we show that it is possible to extract effectively the information provided by RDCs about the conformational fluctuations in the native states of proteins. The approach that we present can be used in a wide range of alignment media, including Pf1, charged bicelles and gels. The accuracy of the method is demonstrated by the analysis of the Q factors for RDCs not used as restraints in the calculations, which are significantly lower than those corresponding to existing high-resolution structures and structural ensembles, hence showing that we capture effectively the contributions to RDCs from conformational fluctuations.
Energy flux due to electromagnetic fluctuations during guide field magnetic reconnection
International Nuclear Information System (INIS)
Kuwahata, Akihiro; Inomoto, Michiaki; Ono, Yasushi; Yanai, Ryoma
2016-01-01
Large electromagnetic fluctuations inside the current sheet and large reconnection electric fields are observed during fast magnetic reconnection in the presence of a guide field. The fluctuations transport 2.5% of the dissipated magnetic energy from the reconnection region. Although the energy gains of the ions and electrons are approximately 60% and 12%, respectively, of the dissipated magnetic energy after the fast reconnection, the energy of fluctuations is not comparable to their energy gains. The fluctuations do not directly contribute to the energy conversion but might cause the fast reconnection leading to the rapid release of magnetic energy. (author)
Energy fluctuations in a biharmonically driven nonlinear system
Indian Academy of Sciences (India)
analyse the nature of work and heat fluctuations and show that the steady state fluctuation .... The above equation is the statement of the first law of thermodynamics and ..... One of the authors (AMJ) thanks DST, India for financial support.
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
Improved Frequency Fluctuation Model for Spectral Line Shape Calculations in Fusion Plasmas
International Nuclear Information System (INIS)
Ferri, S.; Calisti, A.; Mosse, C.; Talin, B.; Lisitsa, V.
2010-01-01
A very fast method to calculate spectral line shapes emitted by plasmas accounting for charge particle dynamics and effects of an external magnetic field is proposed. This method relies on a new formulation of the Frequency Fluctuation Model (FFM), which yields to an expression of the dynamic line profile as a functional of the static distribution function of frequencies. This highly efficient formalism, not limited to hydrogen-like systems, allows to calculate pure Stark and Stark-Zeeman line shapes for a wide range of density, temperature and magnetic field values, which is of importance in plasma physics and astrophysics. Various applications of this method are presented for conditions related to fusion plasmas.
Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Robert A.
2013-02-01
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissipation (ACFD) theorem, an exact expression for the electronic exchange-correlation energy, we demonstrate that the pairwise interatomic dispersion energy for an arbitrary collection of isotropic polarizable dipoles emerges from the second-order expansion of the ACFD formula upon invoking the random-phase approximation (RPA) or the full-potential approximation. Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence between the full interaction energy obtained from the Hamiltonian diagonalization and the ACFD-RPA correlation energy. This property makes the Hamiltonian diagonalization an efficient method for the calculation of the many-body dispersion energy. In addition, we show that the switching function used to damp the dispersion interaction at short distances arises from a short-range screened Coulomb potential, whose role is to account for the spatial spread of the individual atomic dipole moments. By using the ACFD formula, we gain a deeper understanding of the approximations made in the interatomic pairwise approaches, providing a powerful formalism for further development of accurate and efficient methods for the calculation of the dispersion energy.
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
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.
Energy change of a heavy quark in a viscous quark–gluon plasma with fluctuations
International Nuclear Information System (INIS)
Jiang, Bing-feng; Hou, De-fu; Li, Jia-rong
2016-01-01
When a heavy quark travels through the quark–gluon plasma, the polarization and fluctuating chromoelectric fields will be produced simultaneously in the plasma. The drag force due to those fields exerting in return on the moving heavy quark will cause energy change to it. Based on the dielectric functions derived from the viscous chromohydrodynamics, we have studied the collisional energy change of a heavy quark traversing the viscous quark–gluon plasma including fluctuations of chromoelectric field. Numerical results indicate that the chromoelectric field fluctuations lead to an energy gain of the moving heavy quark. Shear viscosity suppresses the fluctuation-induced energy gain and the viscous suppression effect for the charm quark is much more remarkable than that for the bottom quark. While, the fluctuation energy gain is much smaller than the polarization energy loss in magnitude and the net energy change for the heavy quark is at loss.
Gribovszki, Zoltán
2018-05-01
Methods that use diurnal groundwater-level fluctuations are commonly used for shallow water-table environments to estimate evapotranspiration (ET) and recharge. The key element needed to obtain reliable estimates is the specific yield (Sy), a soil-water storage parameter that depends on unsaturated soil-moisture and water-table fluxes, among others. Soil-moisture profile measurement down to the water table, along with water-table-depth measurements, can provide a good opportunity to calculate Sy values even on a sub-daily scale. These values were compared with Sy estimates derived by traditional techniques, and it was found that slug-test-based Sy values gave the most similar results in a sandy soil environment. Therefore, slug-test methods, which are relatively cheap and require little time, were most suited to estimate Sy using diurnal fluctuations. The reason for this is that the timeframe of the slug-test measurement is very similar to the dynamic of the diurnal signal. The dynamic characteristic of Sy was also analyzed on a sub-daily scale (depending mostly on the speed of drainage from the soil profile) and a remarkable difference was found in Sy with respect to the rate of change of the water table. When comparing constant and sub-daily (dynamic) Sy values for ET estimation, the sub-daily Sy application yielded higher correlation, but only a slightly smaller deviation from the control ET method, compared with the usage of constant Sy.
Energy Technology Data Exchange (ETDEWEB)
Ortenzi, Luciano
2013-10-17
In this thesis I study the interplay between magnetism and superconductivity in itinerant magnets and superconductors. I do this by applying a semiphenomenological method to four representative compounds. In particular I use the discrepancies (whenever present) between density functional theory (DFT) calculations and the experiments in order to construct phenomenological models which explain the magnetic, superconducting and optical properties of four representative systems. I focus my attention on the superconducting and normal state properties of the recently discovered APt3P superconductors, on superconducting hole-doped CuBiSO, on the optical properties of LaFePO and finally on the ferromagnetic-paramagnetic transition of Ni3Al under pressure. At the end I present a new method which aims to describe the effect of spin fluctuations in itinerant magnets and superconductors that can be used to monitor the evolution of the electronic structure from non magnetic to magnetic in systems close to a quantum critical point.
Study of energy fluctuation effect on the statistical mechanics of equilibrium systems
International Nuclear Information System (INIS)
Lysogorskiy, Yu V; Wang, Q A; Tayurskii, D A
2012-01-01
This work is devoted to the modeling of energy fluctuation effect on the behavior of small classical thermodynamic systems. It is known that when an equilibrium system gets smaller and smaller, one of the major quantities that becomes more and more uncertain is its internal energy. These increasing fluctuations can considerably modify the original statistics. The present model considers the effect of such energy fluctuations and is based on an overlapping between the Boltzmann-Gibbs statistics and the statistics of the fluctuation. Within this o verlap statistics , we studied the effects of several types of energy fluctuations on the probability distribution, internal energy and heat capacity. It was shown that the fluctuations can considerably change the temperature dependence of internal energy and heat capacity in the low energy range and at low temperatures. Particularly, it was found that, due to the lower energy limit of the systems, the fluctuations reduce the probability for the low energy states close to the lowest energy and increase the total average energy. This energy increasing is larger for lower temperatures, making negative heat capacity possible for this case.
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.
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
Energy Performance and Pressure Fluctuation of a Multiphase Pump with Different Gas Volume Fractions
Directory of Open Access Journals (Sweden)
Jinsong Zhang
2018-05-01
Full Text Available Large petroleum resources in deep sea, and huge market demands for petroleum need advanced petroleum extraction technology. The multiphase pump, which can simultaneously transport oil and gas with considerable efficiency, has been a crucial technology in petroleum extraction. A numerical approach with mesh generation and a Navier-Stokes equation solution is employed to evaluate the effects of gas volume fraction on energy performance and pressure fluctuations of a multiphase pump. Good agreement of experimental and calculation results indicates that the numerical approach can accurately simulate the multiphase flow in pumps. The pressure rise of a pump decreases with the increasing of flow rate, and the pump efficiency decreases with the increasing of GVF (the ratio of the gas volume to the whole volume. Results show that the dominant frequencies of pressure fluctuation in the impeller and diffuser are eleven and three times those of the impeller rotational frequency, respectively. Due to the larger density of water and centrifugal forces, the water aggregates to the shroud and the gas gathers to the hub, which renders the distribution of GVF in the pump uneven. A vortex develops at the blade suction side, near the leading edge, induced by the leakage flow, and further affects the pressure fluctuation in the impeller. The obvious vortex in the diffuser indicates that the design of the divergence angle of the diffuser is not optimal, which induces flow separation due to large diffusion ratio. A uniform flow pattern in the impeller indicates good hydraulic performance of the pump.
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.
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
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
International Nuclear Information System (INIS)
Kawano, Toshihiko; Talou, Patrick
2012-01-01
The statistical theories - the Hauser-Feshbach model with the width fluctuation correction - play a central role in studying nuclear reactions in the fast energy region, hence the statistical model codes are essential for the nuclear data evaluations nowadays. In this paper, we revisit issues regarding the statistical model calculations in the fast energy range, such as the inclusion of the direct channels, and the energy averaged cross sections using different statistical assumptions. Although they have been discussed for a long time, we need more precise quantitative investigations to understand uncertainties coming from the models deficiencies in the fast energy range. For example, the partition of compound formation cross section into the elastic and inelastic channels depends on the elastic enhancement factor calculated from the statistical models. In addition, unitarity of S-matrix constrains this partition when the direct reactions are involved. Practically some simple assumptions, which many nuclear reaction model codes adopt, may work reasonably for the nuclear data evaluations. However, the uncertainties on the evaluated cross sections cannot go lower than the model uncertainty itself. We perform numerical simulations by generating the resonances using the R-matrix theory, and compare the energy (ensemble) averaged cross sections with the statistical theories, such as the theories of Moldauer, HRTW (Hofmann, Richert, Tepel, and Weidenmueller), KKM (Kawai-Kerman-McVoy), and GOE (Gaussian orthogonal ensemble).
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
Creely, A. J.; Freethy, S. J.; Burke, W. M.; Conway, G. D.; Leccacorvi, R.; Parkin, W. C.; Terry, D. R.; White, A. E.
2018-05-01
A newly upgraded correlation electron cyclotron emission (CECE) diagnostic has been installed on the ASDEX Upgrade tokamak and has begun to perform experimental measurements of electron temperature fluctuations. CECE diagnostics measure small amplitude electron temperature fluctuations by correlating closely spaced heterodyne radiometer channels. This upgrade expanded the system from six channels to thirty, allowing simultaneous measurement of fluctuation level radial profiles without repeat discharges, as well as opening up the possibility of measuring radial turbulent correlation lengths. Newly refined statistical techniques have been developed in order to accurately analyze the fluctuation data collected from the CECE system. This paper presents the hardware upgrades for this system and the analysis techniques used to interpret the raw data, as well as measurements of fluctuation spectra and fluctuation level radial profiles.
Fluctuation properties of nuclear energy levels and widths: comparison of theory with experiment
International Nuclear Information System (INIS)
Bohigas, O.; Haq, R.U.; Pandey, A.
1982-09-01
We analyze the fluctuation properties of nuclear energy levels and widths with new spectrally averaged measures. A remarkably close agreement between the predictions of random-matrix theories and experiment is found
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
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)
Simulation of the fluctuations of energy and charge deposited during e-beam exposure
International Nuclear Information System (INIS)
Borisov, S. S.; Zaitsev, S. I.; Grachev, E. A.
2007-01-01
The stochastic nature of an energy and charge deposition process is examined using a model based on discrete loss approximation (DLA). Deposited energy deviations computed using the continuous slowing down approximation (CSDA) and DLA are compared. It is shown that CSDA underestimates fluctuations in deposited energy
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
Work fluctuation theorems and free energy from kinetic theory
Brey, J. Javier; Ruiz-Montero, M. J.; Domínguez, Álvaro
2018-01-01
The formulation of the first and second principles of thermodynamics for a particle in contact with a heat bath and submitted to an external force is analyzed, by means of the Boltzmann-Lorentz kinetic equation. The possible definitions of the thermodynamic quantities are discussed in the light of the H theorem verified by the distribution of the particle. The work fluctuation relations formulated by Bochkov and Kuzovlev, and by Jarzynski, respectively, are derived from the kinetic equation. In addition, particle simulations using both the direct simulation Monte Carlo method and molecular dynamics, are used to investigate the practical accuracy of the results. Work distributions are also measured, and they turn out to be rather complex. On the other hand, they seem to depend very little, if any, on the interaction potential between the intruder and the bath.
Analysis of the Robustness of Australia Economy and Energy Supply/Demand Fluctuation
Directory of Open Access Journals (Sweden)
Aslani Alireza
2017-10-01
Full Text Available Energy has a strategic role in social and economic development of the countries. Due to the high dependency of energy supply to fossil fuels, fluctuations in prices and supply have macro/micro-economics effects for both energy exporters and importers. Therefore, understanding economic stability based on energy market changes is an important subject for policy makers and researchers. As the competitiveness of Australia products/services has high dependency on energy prices, analyzing the relationships of economics robustness with fossil fuel fluctuations is important for the policy makers and researchers. In this paper, the researchers investigate the effects of energy changes on Australian economics. In this regard, first, the impact of oil price on macro-economic parameters is discussed. After that, the main issues related to energy economics including resilience of the energy sector, energy policies, economics analysis of the energy sector, electricity markets are discussed.
Correlated volume-energy fluctuations of phospholipid membranes: A simulation study
DEFF Research Database (Denmark)
Pedersen, Ulf. R.; Peters, Günther H.J.; Schröder, Thomas B.
2010-01-01
This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong...... membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus...
What measurable zero point fluctuations can(not) tell us about dark energy
International Nuclear Information System (INIS)
Doran, M.
2006-05-01
We show that laboratory experiments cannot measure the absolute value of dark energy. All known experiments rely on electromagnetic interactions. They are thus insensitive to particles and fields that interact only weakly with ordinary matter. In addition, Josephson junction experiments only measure differences in vacuum energy similar to Casimir force measurements. Gravity, however, couples to the absolute value. Finally we note that Casimir force measurements have tested zero point fluctuations up to energies of ∝ 10 eV, well above the dark energy scale of ∝ 0.01 eV. Hence, the proposed cut-off in the fluctuation spectrum is ruled out experimentally. (Orig.)
Alt, C; Baatar, B; Barna, D; Bartke, J; Betev, L; Bialkowska, H; Blume, C; Boimska, B; Botje, M; Bracinik, J; Bramm, R; Bunccic, P; Cerny, V; Christakoglou, P; Chvala, O; Cramer, J G; Csató, P; Dinkelaker, P; Eckardt, V; Flierl, D; Fodor, Z; Foka, P; Friese, V; Gál, J; Gazdzicki, M; Genchev, V; Georgopoulos, G; Gladysz, E; Grebieszkow, K; Hegyi, S; Höhne, C; Kadija, K; Karev, A; Kliemant, M; Kniege, S; Kolesnikov, V I; Kornas, E; Korus, R; Kowalski, M; Kraus, I; Kreps, M; Kresan, D; Van Leeuwen, M; Lévai, P; Litov, L; Lungwitz, B; Makariev, M; Malakhov, A I; Mateev, M; Melkumov, G L; Mischke, A; Mitrovski, M; Molnár, J; Mrówczynski, St; Nicolic, V; Pálla, G; Panagiotou, A D; Panayotov, D; Petridis, A; Pikna, M; Prindle, D; Pühlhofer, F; Renfordt, R; Roland, C; Roland, G; Rybczynski, M; Rybicki, A; Sandoval, A; Schmitz, N; Schuster, T; Seyboth, P; Siklér, F; Sitár, B; Skrzypczak, E; Stefanek, G; Stock, R; Ströbele, H; Susa, T; Szentpétery, I; Sziklai, J; Szymanski, P; Trubnikov, V; Varga, D; Vassiliou, M; Veres, G I; Vesztergombi, G; Vranic, D; Wetzler, A; Wlodarczyk, Z; Yoo, I K
2009-01-01
We present recent measurements of the energy dependence of event-by-event fluctuations in the K/pi and (p + \\bar{p})/pi multiplicity ratios in heavy ion collisions at the CERN SPS. The particle ratio fluctuations were obtained for central Pb+Pb collisions at five collision energies, \\sqrt{s_{_{NN}}}, between 6.3 and 17.3 GeV. After accounting for the effects of finite-number statistics and detector resolution, we extract the strength of non-statistical fluctuations at each energy. For the K/pi ratio, larger fluctuations than expected for independent particle production are found at all collision energies. The fluctuations in the (p + \\bar{p})/pi ratio are smaller than expectations from independent particle production, indicating correlated pion and proton production from resonance decays. For both ratios, the deviation from purely statistical fluctuations shows an increase towards lower collision energies. The results are compared to transport model calculations, which fail to describe the energy dependence o...
Non-statistical fluctuations in fragmentation of target nuclei in high energy nuclear interactions
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Dipak; Ghosh, Premomoy; Ghosh, Alokananda; Roy, Jaya [Jadavpur Univ., Calcutta (India)
1994-07-01
Analysis of target fragmented ''black'' particles in nuclear emulsion from high energy relativistic interactions initiated by [sup 16]O at 2.1 GeV/nucleon and [sup 12]C and [sup 24]Mg at 4.5 GeV/nucleon reveal the existence of non-statistical fluctuations in the azimuthal plane of interaction. The asymmetry or the non-statistical fluctuations, while found to be independent of projectile mass or incident energy, are dependent on the excitation energy of the target nucleus. (Author).
Non-statistical fluctuations in fragmentation of target nuclei in high energy nuclear interactions
International Nuclear Information System (INIS)
Ghosh, Dipak; Ghosh, Premomoy; Ghosh, Alokananda; Roy, Jaya
1994-01-01
Analysis of target fragmented ''black'' particles in nuclear emulsion from high energy relativistic interactions initiated by 16 O at 2.1 GeV/nucleon and 12 C and 24 Mg at 4.5 GeV/nucleon reveal the existence of non-statistical fluctuations in the azimuthal plane of interaction. The asymmetry or the non-statistical fluctuations, while found to be independent of projectile mass or incident energy, are dependent on the excitation energy of the target nucleus. (Author)
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.
Free energy functionals for polarization fluctuations: Pekar factor revisited.
Dinpajooh, Mohammadhasan; Newton, Marshall D; Matyushov, Dmitry V
2017-02-14
The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. Within dielectric continuum models, this separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom. The main qualitative prediction of Pekar's perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. Here, we study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. However, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).
Free energy functionals for polarization fluctuations: Pekar factor revisited
International Nuclear Information System (INIS)
Dinpajooh, Mohammadhasan; Newton, Marshall D.; Matyushov, Dmitry V.
2017-01-01
The separation of slow nuclear and fast electronic polarization in problems related to electron mobility in polarizable media was considered by Pekar 70 years ago. This separation leads to the Pekar factor in the free energy of solvation by the nuclear degrees of freedom, within dielectric continuum models. The main qualitative prediction of Pekar’s perspective is a significant, by about a factor of two, drop of the nuclear solvation free energy compared to the total (electronic plus nuclear) free energy of solvation. The Pekar factor enters the solvent reorganization energy of electron transfer reactions and is a significant mechanistic parameter accounting for the solvent effect on electron transfer. We study the separation of the fast and slow polarization modes in polar molecular liquids (polarizable dipolar liquids and polarizable water force fields) without relying on the continuum approximation. We derive the nonlocal free energy functional and use atomistic numerical simulations to obtain nonlocal, reciprocal space electronic and nuclear susceptibilities. A consistent transition to the continuum limit is introduced by extrapolating the results of finite-size numerical simulation to zero wavevector. The continuum nuclear susceptibility extracted from the simulations is numerically close to the Pekar factor. But, we derive a new functionality involving the static and high-frequency dielectric constants. The main distinction of our approach from the traditional theories is found in the solvation free energy due to the nuclear polarization: the anticipated significant drop of its magnitude with increasing liquid polarizability does not occur. The reorganization energy of electron transfer is either nearly constant with increasing the solvent polarizability and the corresponding high-frequency dielectric constant (polarizable dipolar liquids) or actually noticeably increases (polarizable force fields of water).
One-point fluctuation analysis of the high-energy neutrino sky
DEFF Research Database (Denmark)
Feyereisen, Michael R.; Tamborra, Irene; Ando, Shin'ichiro
2017-01-01
We perform the first one-point fluctuation analysis of the high-energy neutrino sky. This method reveals itself to be especially suited to contemporary neutrino data, as it allows to study the properties of the astrophysical components of the high-energy flux detected by the IceCube telescope, even...
Phase transitions in polypeptides: analysis of energy fluctuations
DEFF Research Database (Denmark)
Yakubovich, Alexander V.; Solov'yov, Ilia; Solov'yov, Andrey V.
2009-01-01
The helix random coil transition in alanine, valine, and leucine polypeptides consisting of 30 amino acids is studied in vacuo using the Langevin molecular dynamics approach. The influence of side chain radicals on internal energy and heat capacity of the polypeptides is discussed. The heat...... of simulation time. This study provides a comparison of methods for the description of structural transitions in polypeptides....
Energy conservation law for randomly fluctuating electromagnetic fields
International Nuclear Information System (INIS)
Gbur, G.; Wolf, E.; James, D.
1999-01-01
An energy conservation law is derived for electromagnetic fields generated by any random, statistically stationary, source distribution. It is shown to provide insight into the phenomenon of correlation-induced spectral changes. The results are illustrated by an example. copyright 1999 The American Physical Society
Multiplicity fluctuations of identified hadrons in p+p interactions at SPS energies
Maćkowiak-Pawłowska, Maja
2014-01-01
Study of energy and system size fluctuations of identified hadrons is one of the key goals of NA61/SHINE at the CERN SPS. Results may allow to discover the critical point (CP) of strongly interacting matter as well as to uncover properties of the onset of deconfinement (OD). But fluctuations exhibit numerous other sources starting from most basic ones like volume effects and conservation laws. NA49 seems to observe fluctuations related to CP in collisions of medium size nuclei at top SPS energy. However, this result will remain inconclusive until systematic data on energy and system size dependence will be available. Moreover, fluctuations in p+p as well as in Pb+Pb interactions should be better understood. In this contribution results on multiplicity fluctuations of identified hadrons in p+p interactions at the CERN SPS energies will be presented. The NA61 data will be compared with the corresponding results from central Pb+Pb collisions of NA49 in the common acceptance region of both experiments. Moreover, ...
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...
Hong, Seung Hwan; Choi, Han-Yong
2013-09-11
We investigated the characteristics of spin fluctuation mediated superconductivity employing the Eliashberg formalism. The effective interaction between electrons was modeled in terms of the spin susceptibility measured by inelastic neutron scattering experiments on single crystal La(2-x)Sr(x)CuO4 superconductors. The diagonal self-energy and off-diagonal self-energy were calculated by solving the coupled Eliashberg equation self-consistently for the chosen spin susceptibility and tight-binding dispersion of electrons. The full momentum and frequency dependence of the self-energy is presented for optimally doped, overdoped, and underdoped LSCO cuprates in a superconductive state. These results may be compared with the experimentally deduced self-energy from ARPES experiments.
Adiabatic transfer of energy fluctuations between membranes inside an optical cavity
Garg, Devender; Chauhan, Anil K.; Biswas, Asoka
2017-08-01
A scheme is presented for the adiabatic transfer of average fluctuations in the phonon number between two membranes in an optical cavity. We show that by driving the cavity modes with external time-delayed pulses, one can obtain an effect analogous to stimulated Raman adiabatic passage in the atomic systems. The adiabatic transfer of fluctuations from one membrane to the other is attained through a "dark" mode, which is robust against decay of the mediating cavity mode. The results are supported with analytical and numerical calculations with experimentally feasible parameters.
International Nuclear Information System (INIS)
Smolyakov, A.I.; Hirose, A.
1993-01-01
The structure of the energy balance equation for a magnetically confined plasma in the presence of electromagnetic fluctuations is investigated by using the drift kinetic equation. The convective energy fluxes, one caused by E x B electrostatic turbulence and the other by shear-Alfven type magnetic turbulence, are asymmetric: For low frequency electrostatic turbulence, the convective energy flux has a unique numerical factor 3/2, while the convective energy flux induced by magnetic turbulence has a numerical factor 5/2. As expected, in the drift approximation, turbulent heating by the longitudinal electric field is the only anomalous source term in the total energy balance equation. (Author)
Energy Technology Data Exchange (ETDEWEB)
Mahi, F.Z. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria)], E-mail: fati_zo_mahi2002@yahoo.fr; Helmaoui, A. [Science and Technology Institute, University of Bechar, 08000 Bechar (Algeria); Varani, L. [Institut d' Electronique du Sud (CNRS UMR 5214), Universite Montpellier II, 34095 Montpellier (France); Shiktorov, P.; Starikov, E.; Gruzhinskis, V. [Semiconductor Physics Institute, 01108 Vilnius (Lithuania)
2008-10-01
An analytical model for the noise spectrum of nanometric Schottky-barrier diodes (SBD) is developed. The calculated frequency dependence of the spectral density of current fluctuations exhibits resonances in the terahertz domain which are discussed and analyzed as functions of the length of the diode, free carrier concentration, length of the depletion region and applied voltage. A good agreement obtained with direct Monte Carlo simulations of GaAs SBDs operating from barrier-limited to flat-band conditions fully validates the proposed approach.
Quantum random bit generation using energy fluctuations in stimulated Raman scattering.
Bustard, Philip J; England, Duncan G; Nunn, Josh; Moffatt, Doug; Spanner, Michael; Lausten, Rune; Sussman, Benjamin J
2013-12-02
Random number sequences are a critical resource in modern information processing systems, with applications in cryptography, numerical simulation, and data sampling. We introduce a quantum random number generator based on the measurement of pulse energy quantum fluctuations in Stokes light generated by spontaneously-initiated stimulated Raman scattering. Bright Stokes pulse energy fluctuations up to five times the mean energy are measured with fast photodiodes and converted to unbiased random binary strings. Since the pulse energy is a continuous variable, multiple bits can be extracted from a single measurement. Our approach can be generalized to a wide range of Raman active materials; here we demonstrate a prototype using the optical phonon line in bulk diamond.
Inhibition of crossed-beam energy transfer induced by expansion-velocity fluctuations
Neuville, C.; Glize, K.; Loiseau, P.; Masson-Laborde, P.-E.; Debayle, A.; Casanova, M.; Baccou, C.; Labaune, C.; Depierreux, S.
2018-04-01
Crossed-beam energy transfer between three laser beams has been experimentally investigated in a flowing plasma. Time-evolution measurements of the amplification of a first beam by a second beam highlighted the inhibition of energy transfer by hydrodynamic modifications of the plasma in the crossing volume due to the propagation of a third beam. According to 3D simulations and an analytical model, it appears that the long-wavelength expansion-velocity fluctuations produced by the propagation of the third beam in the crossing volume are responsible for this mitigation of energy transfer. This effect could be a cause of the over-estimation of the amount of the transferred energy in indirect-drive inertial confinement fusion experiments. Besides, tuning such long-wavelength fluctuations could be a way to completely inhibit CBET at the laser entrance holes of hohlraums.
DEFF Research Database (Denmark)
Ciliberto, S.; Imparato, A.; Naert, A.
2013-01-01
Brownian particles kept at different temperatures and coupled by an elastic force. We measure the heat flowing between the two reservoirs and the thermodynamic work done by one part of the system on the other. We show that these quantities exhibit a long-time fluctuation theorem. Furthermore, we evaluate...... the fluctuating entropy, which satisfies a conservation law. These experimental results are fully justified by the theoretical analysis. Our results give more insight into the energy transfer in the famous Feynman ratchet, widely studied theoretically but never in an experiment....
Risk hedging against the fuel price fluctuation in energy service business
International Nuclear Information System (INIS)
Bannai, Masaaki; Tomita, Yasushi; Ishida, Yasushi; Miyazaki, Takahiko; Akisawa, Atsushi; Kashiwagi, Takao
2007-01-01
Energy service business, or energy service company (ESCO), is expanding among industrial users as a means of energy saving. The ESCO business normally tends to become a long-term operation. During the operation, fluctuations of fuel and electricity costs significantly impact on the stability of the profit from ESCO business. Therefore, it is essential to reduce the risk of fuel and electricity cost fluctuations. Generally, a transaction called ''financial derivative'' is used as a measure of hedging against the fuel price fluctuation. In the case of ESCO business, it is necessary to manage the risk of both electricity and fuel price fluctuations because the variation in electricity price strongly affects the profit from ESCO as that in fuel price does. In this paper, the stabilization of the ESCO profit using financial derivatives was discussed by quantitative analyses of the actual data from existing plants. Case studies revealed that the appropriate volume of the fuel derivative implementation was less than a half of the fuel consumption at the ESCO facilities, and it ranged from 5% to 50%. (author)
Role of fluctuations in the primary energy estimation of cosmic rays
International Nuclear Information System (INIS)
Kempa, J.; Malecki, R.
2008-01-01
Energy spectrum and chemical composition of primary cosmic ray for energies higher than 1 PeV are obtained mainly from research on the intensity and properties of extensive air showers (EAS). Similar additional information is obtained from research on properties of gamma ray families. A common characteristic of these researches is the fact that we are working in the range of high fluctuation parameters serving us to obtain primary energy spectrum. In this research different probability distributions have been used as well as their convolutions with the power spectrum. The role of the influence of different parameters on measurements of the primary energy spectrum
DEFF Research Database (Denmark)
Mathiesen, Brian Vad; Lund, Henrik
2009-01-01
An analysis of seven different technologies is presented. The technologies integrate fluctuating renewable energy sources (RES) such as wind power production into the electricity supply, and the Danish energy system is used as a case. Comprehensive hour-by-hour energy system analyses are conducted...... of a complete system meeting electricity, heat and transport demands, and including RES, power plants, and combined heat and power production (CHP) for district heating and transport technologies. In conclusion, the most fuel-efficient and least-cost technologies are identified through energy system...
Management of surplus electricity-production from a fluctuating renewable-energy source
International Nuclear Information System (INIS)
Lund, H.
2003-01-01
Renewable-energy sources and energy efficiency are important elements in Danish Energy Policy. The implementation of wind power and combined heat- and power-production (CHP) have already led to substantial fuel savings, and both technologies are intended for further expansion in the coming decade. Today, approximately 50% of both Danish electricity and heat demand are produced via CHP, and more than 15% of the electricity demands are produced by wind turbines. However, the electricity production from these technologies is linked to fluctuations either in wind or in heat demands rather than fluctuations in demand for electricity. Consequently, the electricity production exceeds the demand during certain periods and creates a problem of ''surplus production''. This paper discusses and analyses different national strategies for solving this problem. (author)
DEFF Research Database (Denmark)
Mathiesen, Brian Vad; Lund, Henrik
2005-01-01
This paper presents the methodology and results of analysing the use of different energy storage technologies in the task of integration of fluctuating renewable energy sources (RES) into the electricity supply. The analysis is done on the complete electricity system including renewable energy...... sources as well as power plants and CHP (Combined heat and power production). Emphasis is put on the need for ancillary services. Devices to store electricity as well as devices to store heat can be used to help the integration of fluctuating sources. Electricity storage technologies can be used...... to relocate electricity production directly from the sources, while heat storage devices can be used to relocate the electricity production from CHP plants and hereby improve the ability to integrate RES. The analyses are done by advanced computer modelling and the results are given as diagrams showing...
Martínez-Mota, Rodolfo; Righini, Nicoletta; Palme, Rupert
2016-12-01
Animals may face periods of nutritional stress due to short-term food shortage and/or low energy consumption associated with seasonal fluctuations in resource availability. We tested the hypothesis that periods of restricted macronutrient and energy intake result in energy deficits and physiological stress in wild black howler monkeys (Alouatta pigra) inhabiting seasonal tropical semi-deciduous forests. We conducted full-day follows of focal animals recording feeding rates, time spent feeding, and total amount of food ingested. We carried out nutritional analysis of foods collected from feeding trees and calculated the daily nutrient and energy intake of each focal individual. Fecal glucocorticoid metabolites (fGCM) of focal animals were used as an indicator of physiological stress. We found that fluctuations in daily energy intake across seasons did not have significant effects on fGCM of individuals. However, protein intake was negatively associated with fGCM, highlighting the interplay among macronutrients, metabolism, and the endocrine system. Fecal glucocorticoid metabolites were also positively related to fruit availability, but this relationship was most likely due to social stress associated with intergroup encounters and resource defense that occurred when preferred trees were fruiting. Behavioral strategies such as dietary shifts and nutrient mixing, and metabolic adaptations such as low energy expenditure allowed individuals to fulfill their minimum energy requirements even during periods of decreased resource availability and intake. The present study suggests that seasonal variations in food, macronutrient, and energy acquisition may have limited physiological costs for animals that exploit different types of plant resources such as howler monkeys.
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.
On the distribution of energy versus Alfvénic correlation for polar wind fluctuations
Directory of Open Access Journals (Sweden)
B. Bavassano
2006-11-01
Full Text Available Previous analyses have shown that polar wind fluctuations at MHD scales appear as a mixture of Alfvénic fluctuations and variations with an energy imbalance in favour of the magnetic term. In the present study, by separately examining the behaviour of kinetic and magnetic energies versus the Alfvénic correlation level, we unambiguously confirm that the second population is essentially related to a large increase of the magnetic energy with respect to that of the Alfvénic population. The relevant new result is that this magnetic population, though of secondary importance in terms of occurrence frequency, corresponds to a primary peak in the distribution of total energy. The fact that this holds in the case of polar wind, which is the least structured type of interplanetary plasma flow and with the slowest evolving Alfvénic turbulence, strongly suggests the general conclusion that magnetic structures cannot be neglected when modeling fluctuations for all kinds of wind regime.
Cascading of fluctuations in interdependent energy infrastructures: Gas-grid coupling
International Nuclear Information System (INIS)
Chertkov, Michael; Backhaus, Scott; Lebedev, Vladimir
2015-01-01
Highlights: • Fracturing and low cost of gas stimulated significant recent expansion of the natural gas networks. • Power system operators transition to gas as the main supply, also facing new reliability challenges. • Natural gas-fired generators vary burn-rates to balance fluctuating output of wind generation. • Impact of the gas-generator variations is seen in diffusive jitter of pressure within the gas network. • Fluctuating pressure impacts both reliability of natural gas deliveries and safety of pipeline operations. - Abstract: The revolution of hydraulic fracturing has dramatically increased the supply and lowered the cost of natural gas in the United States driving an expansion of natural gas-fired generation capacity in many electrical grids. Unrelated to the natural gas expansion, lower capital costs and renewable portfolio standards are driving an expansion of intermittent renewable generation capacity such as wind and photovoltaic generation. These two changes may potentially combine to create new threats to the reliability of these interdependent energy infrastructures. Natural gas-fired generators are often used to balance the fluctuating output of wind generation. However, the time-varying output of these generators results in time-varying natural gas burn rates that impact the pressure in interstate transmission pipelines. Fluctuating pressure impacts the reliability of natural gas deliveries to those same generators and the safety of pipeline operations. We adopt a partial differential equation model of natural gas pipelines and use this model to explore the effect of intermittent wind generation on the fluctuations of pressure in natural gas pipelines. The mean square pressure fluctuations are found to grow linearly in time with points of maximum deviation occurring at the locations of flow reversals.
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
Mir, Mehedi Faruk; Muktadir Rahman, Md.; Dwaipayan, Debnath; Sakhawat Hossain Himel, Md.
2016-04-01
Energy fluctuation of ideal Fermi gas trapped under generic power law potential U=\\sumi=1d ci \\vertxi/ai \\vert n_i has been calculated in arbitrary dimensions. Energy fluctuation is scrutinized further in the degenerate limit μ ≫ KBT with the help of Sommerfeld expansion. The dependence of energy fluctuation on dimensionality and power law potential is studied in detail. Most importantly our general result can not only exactly reproduce the recently published result regarding free and harmonically trapped ideal Fermi gas in d = 3 but also can describe the outcome for any power law potential in arbitrary dimension.
Calculation of transportation energy for biomass collection
Energy Technology Data Exchange (ETDEWEB)
Kanai, G.; Takekura, K.; Kato, H.; Kobayashi, Y.; Yakushido, K. [National Agricultural Research Center, Tsukuba, Ibaraki (Japan)
2010-07-01
This paper reported on a study at a rice straw facility in Japan that produces bioethanol. Simulation modeling and calculations methods were used to examine the characteristics of field-to-facility transportation. Fuel consumption was found to be influenced by the conversion rate from straw to ethanol, the quantity of straw collected, and the ratio of the field area to that around the facility. Standard conditions were assumed based on reported data and actual observations for 15 ML/yr ethanol production, 0.3 kL output of ethanol from 1 t dry straw, 53.6 day/yr working days, 2.7 t truck load capacity, and 0.128 as the ratio of field to the area around the facility. According to calculations, a quantity of 50 kt dry straw requires 2.78 L of fuel to transport 1 t of dry straw, 109.5 trucks, and a 19.1 km collection area radius. The fuel consumption for transportation was found to be proportional to the quantity of straw to the 0.5 power, but inversely proportional to the ratio of field to the 0.5 power. The rate of increase in the number of trucks needed to collect straw increases with the decrease in the ratio of the field to area surface around the facility.
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)
Entropy and energy quantization: Planck thermodynamic calculation
International Nuclear Information System (INIS)
Mota e Albuquerque, Ivone Freire da.
1988-01-01
This dissertation analyses the origins and development of the concept of entropy and its meaning of the second Law of thermodynamics, as well as the thermodynamics derivation of the energy quantization. The probabilistic interpretation of that law and its implication in physics theory are evidenciated. Based on Clausius work (which follows Carnot's work), we analyse and expose in a original way the entropy concept. Research upon Boltzmann's work and his probabilistic interpretation of the second Law of thermodynamics is made. The discuss between the atomistic and the energeticist points of view, which were actual at that time are also commented. (author). 38 refs., 3 figs
van Aggelen, Helen; Yang, Yang; Yang, Weitao
2014-05-14
Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H2, and eliminates delocalization errors in H2(+) and other single-bond systems. It gives surprisingly good non-bonded interaction energies--competitive with the ph-RPA--with the correct R(-6) asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.
International Nuclear Information System (INIS)
Aggelen, Helen van; Yang, Yang; Yang, Weitao
2014-01-01
Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H 2 , and eliminates delocalization errors in H 2 + and other single-bond systems. It gives surprisingly good non-bonded interaction energies – competitive with the ph-RPA – with the correct R −6 asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations
Shang, Barry Z; Voulgarakis, Nikolaos K; Chu, Jhih-Wei
2012-07-28
This work illustrates that fluctuating hydrodynamics (FHD) simulations can be used to capture the thermodynamic and hydrodynamic responses of molecular fluids at the nanoscale, including those associated with energy and heat transfer. Using all-atom molecular dynamics (MD) trajectories as the reference data, the atomistic coordinates of each snapshot are mapped onto mass, momentum, and energy density fields on Eulerian grids to generate a corresponding field trajectory. The molecular length-scale associated with finite molecule size is explicitly imposed during this coarse-graining by requiring that the variances of density fields scale inversely with the grid volume. From the fluctuations of field variables, the response functions and transport coefficients encoded in the all-atom MD trajectory are computed. By using the extracted fluid properties in FHD simulations, we show that the fluctuations and relaxation of hydrodynamic fields quantitatively match with those observed in the reference all-atom MD trajectory, hence establishing compatibility between the atomistic and field representations. We also show that inclusion of energy transfer in the FHD equations can more accurately capture the thermodynamic and hydrodynamic responses of molecular fluids. The results indicate that the proposed MD-to-FHD mapping with explicit consideration of finite molecule size provides a robust framework for coarse-graining the solution phase of complex molecular systems.
Coordinated Control of Wind Turbine and Energy Storage System for Reducing Wind Power Fluctuation
Energy Technology Data Exchange (ETDEWEB)
Muljadi, Eduard [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Kim, Chunghun [Hanyang University; Chung, Chung Choo [Hanyang University
2017-11-13
This paper proposes a coordinated control of wind turbine and energy storage system (ESS). Because wind power (WP) is highly dependent on variable wind speed and could induce a severe stability problem to power system especially when the WP has high penetration level. To solve this problem, many power generation corporations or grid operators recently use the ESS. It has very quick response and good performance for reducing the impact of WP fluctuation but has high cost for its installation. Therefore, it is very important to design the control algorithm considering both ESS capacity and grid reliability. Thus, we propose the control algorithm to mitigate the WP fluctuation by using the coordinated control between wind turbine and ESS considering ESS state of charge (SoC) and the WP fluctuation. From deloaded control according to WP fluctuation and ESS SoC management, we can expect the ESS lifespan expansion and improved grid reliability. The effectiveness of the proposed method is validated in MATLAB/Simulink considering power system including both wind turbine generator and conventional generators which react to system frequency deviation.
Cascading of Fluctuations in Interdependent Energy Infrastructures. Gas-Grid Coupling
Energy Technology Data Exchange (ETDEWEB)
Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lebedev, Vladimir [Russian Academy of Sciences (RAS), Moscow (Russian Federation). L.D. Landau Inst. for Theoretical Physics; Backhaus, Scott N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2014-09-05
The revolution of hydraulic fracturing has dramatically increased the supply and lowered the cost of natural gas in the United States driving an expansion of natural gas-fired generation capacity in many electrical grids. Unrelated to the natural gas expansion, lower capital costs and renewable portfolio standards are driving an expansion of intermittent renewable generation capacity such as wind and photovoltaic generation. These two changes may potentially combine to create new threats to the reliability of these interdependent energy infrastructures. Natural gas-fired generators are often used to balance the fluctuating output of wind generation. However, the time-varying output of these generators results in time-varying natural gas burn rates that impact the pressure in interstate transmission pipelines. Fluctuating pressure impacts the reliability of natural gas deliveries to those same generators and the safety of pipeline operations. We adopt a partial differential equation model of natural gas pipelines and use this model to explore the effect of intermittent wind generation on the fluctuations of pressure in natural gas pipelines. The mean square pressure fluctuations are found to grow linearly in time with points of maximum deviation occurring at the locations of flow reversals.
Energy Technology Data Exchange (ETDEWEB)
Karsch, F.; Kojo, T.; Mukherjee, S.; Stephanov, M.; Xu, N.
2011-10-27
Most of our visible universe is made up of hadronic matter. Quantum Chromodynamics (QCD) is the theory of strong interaction that describes the hadronic matter. However, QCD predicts that at high enough temperatures and/or densities ordinary hadronic matter ceases to exist and a new form of matter is created, the so-called Quark Gluon Plasma (QGP). Non-perturbative lattice QCD simulations shows that for high temperature and small densities the transition from the hadronic to the QCD matter is not an actual phase transition, rather it takes place via a rapid crossover. On the other hand, it is generally believed that at zero temperature and high densities such a transition is an actual first order phase transition. Thus, in the temperature-density phase diagram of QCD, the first order phase transition line emanating from the zero temperature high density region ends at some higher temperature where the transition becomes a crossover. The point at which the first order transition line turns into a crossover is a second order phase transition point belonging to three dimensional Ising universality class. This point is known as the QCD Critical End Point (CEP). For the last couple of years the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory has been performing experiments at lower energies in search of the elusive QCD CEP. In general critical behaviors are manifested through appearance of long range correlations and increasing fluctuations associated with the presence of mass-less modes in the vicinity of a second order phase transition. Experimental signatures of the CEP are likely to be found in observables related to fluctuations and correlations. Thus, one of the major focuses of the RHIC low energy scan program is to measure various experimental observables connected to fluctuations and correlations. On the other hand, with the start of the RHIC low energy scan program, a flurry of activities are taking place to provide solid theoretical
Fluctuations of global energy release and crackling in nominally brittle heterogeneous fracture.
Barés, J; Hattali, M L; Dalmas, D; Bonamy, D
2014-12-31
The temporal evolution of mechanical energy and spatially averaged crack speed are both monitored in slowly fracturing artificial rocks. Both signals display an irregular burstlike dynamics, with power-law distributed fluctuations spanning a broad range of scales. Yet, the elastic power released at each time step is proportional to the global velocity all along the process, which enables defining a material-constant fracture energy. We characterize the intermittent dynamics by computing the burst statistics. This latter displays the scale-free features signature of crackling dynamics, in qualitative but not quantitative agreement with the depinning interface models derived for fracture problems. The possible sources of discrepancies are pointed out and discussed.
Strategy Design of Hybrid Energy Storage System for Smoothing Wind Power Fluctuations
Directory of Open Access Journals (Sweden)
Jingyu Liu
2016-11-01
Full Text Available With the increasing contribution of wind power plants, the reliability and security of modern power systems have become a huge challenge due to the uncertainty and intermittency of wind energy sources. In this paper, a hybrid energy storage system (HESS consisting of battery and supercapacitor is built to smooth the power fluctuations of wind power. A power allocation strategy is proposed to give full play to the respective advantages of the two energy storage components. In the proposed strategy, the low-frequency and high-frequency components of wind power fluctuations are absorbed by battery groups and supercapacitor groups, respectively. By inhibiting the low-frequency components of supercapacitor current, the times of charging-discharging of battery groups can be significantly reduced. A DC/AC converter is applied to achieve the power exchange between the HESS and the grid. Adjustment rules for regulating state-of-charge (SOC of energy storage elements are designed to avoid overcharge and deep discharge considering the safety and the high efficiency of the energy storage elements. Experimental results on the test platform verify the effectiveness of the proposed power allocation strategy in DC/AC converter and battery SOC adjustment rules for regulating SOC levels.
Jia, Jiangyong; Radhakrishnan, Sooraj; Zhou, Mingliang; Huo, Peng
2016-12-01
Forward-backward (FB) multiplicity fluctuation in high-energy nuclear collisions can be quantified by two-particle pseudo-rapidity correlation function and its expansion into Legendre polynomials. The corresponding coefficients represent different fluctuation modes in longitudinal direction. The leading term corresponds to the asymmetry of numbers of the participants from the two colliding nuclei. This method is tested in events generated from AMPT and HIJING model. The an signal are found to be strongly dampened in AMPT than in HIJIGN, due to weaker short-range correlaitons and final-state effects in AMPT. Two-particle correlation also reveals an intresting shallow minimum around Δη ≈ 0 in AMPT events, which is absent in HIJING results. The method opens a new avenue to elucidate the particle production mechanism and early time dynamics in heavy-ion collisions.
Richards, B.S.; Capão, D.P.S.; Schäfer, Andrea
2008-01-01
This paper reports on the performance fluctuations during the operation of a batteryless hybrid ultrafiltration-nanofiltration/reverse osmosis (UF-NF/RO) membrane desalination system powered by photovoltaics treating brackish groundwater in outback Australia. The renewable energy powered membrane (RE-membrane) system is designed to supply clean drinking water to a remote community of about 50 inhabitants. The performance of the RE-membrane system over four different solar days is summarized u...
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.
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.
The Multiscale Fluctuations of the Correlation between Oil Price and Wind Energy Stock
Directory of Open Access Journals (Sweden)
Shupei Huang
2016-06-01
Full Text Available Wind energy is considered a clear and sustainable substitution for fossil fuel, and the stock index of the wind energy industry is closely related to the oil price fluctuation. Their relationship is characterized by multiscale and time-varying features based on a variety of stakeholders who have different objectives within various time horizons, which makes it difficult to identify the factor in which time scale could be the most influential one in the market. Aiming to explore the correlation between oil price and the wind energy stock index from the time–frequency domain in a dynamic perspective, we propose an algorithm combining the wavelet transform, complex network, and gray correlation analyses and choose the Brent oil price and the international securities exchange (ISE global wind energy index from January 2006 to October 2015 in daily frequency as data sample. First, we define the multiscale conformation by a set of fluctuation information with different time horizons to represent the fluctuation status of the correlation of the oil–wind nexus rather than by a single original correlation value. Then, we transform the multiscale conformation evolution into a network model, and only 270 multiscale conformations and 710 transmissions could characterize 2451 data points. We find that only 30% of conformations and transmissions work as a backbone of the entire correlation series; through these major conformations, we identify that the main factor that could influence the oil–wind nexus are long-term components, such as policies, the status of the global economy and demand–supply issues. In addition, there is a clustering effect and transmissions among conformations that mainly happen inside clusters and rarely among clusters, which means the interaction of the oil–wind nexus is stable over a short period of time.
Multiscale gyrokinetics for rotating tokamak plasmas: fluctuations, transport and energy flows.
Abel, I G; Plunk, G G; Wang, E; Barnes, M; Cowley, S C; Dorland, W; Schekochihin, A A
2013-11-01
This paper presents a complete theoretical framework for studying turbulence and transport in rapidly rotating tokamak plasmas. The fundamental scale separations present in plasma turbulence are codified as an asymptotic expansion in the ratio ε = ρi/α of the gyroradius to the equilibrium scale length. Proceeding order by order in this expansion, a set of coupled multiscale equations is developed. They describe an instantaneous equilibrium, the fluctuations driven by gradients in the equilibrium quantities, and the transport-timescale evolution of mean profiles of these quantities driven by the interplay between the equilibrium and the fluctuations. The equilibrium distribution functions are local Maxwellians with each flux surface rotating toroidally as a rigid body. The magnetic equilibrium is obtained from the generalized Grad-Shafranov equation for a rotating plasma, determining the magnetic flux function from the mean pressure and velocity profiles of the plasma. The slow (resistive-timescale) evolution of the magnetic field is given by an evolution equation for the safety factor q. Large-scale deviations of the distribution function from a Maxwellian are given by neoclassical theory. The fluctuations are determined by the 'high-flow' gyrokinetic equation, from which we derive the governing principle for gyrokinetic turbulence in tokamaks: the conservation and local (in space) cascade of the free energy of the fluctuations (i.e. there is no turbulence spreading). Transport equations for the evolution of the mean density, temperature and flow velocity profiles are derived. These transport equations show how the neoclassical and fluctuating corrections to the equilibrium Maxwellian act back upon the mean profiles through fluxes and heating. The energy and entropy conservation laws for the mean profiles are derived from the transport equations. Total energy, thermal, kinetic and magnetic, is conserved and there is no net turbulent heating. Entropy is produced
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)
Cao, Xiaobin
2011-01-15
The quasi-one-dimensional systems exhibit some unusual phenomenon, such as the Peierls instability, the pseudogap phenomena and the absence of a Fermi-Dirac distribution function line shape in the photoemission spectroscopy. Ever since the discovery of materials with highly anisotropic properties, it has been recognized that fluctuations play an important role above the three-dimensional phase transition. This regime where the precursor fluctuations are presented can be described by the so called fluctuating gap model (FGM) which was derived from the Froehlich Hamiltonian to study the low energy physics of the one-dimensional electron-phonon system. Not only is the FGM of great interest in the context of quasi-one-dimensional materials, liquid metal and spin waves above T{sub c} in ferromagnets, but also in the semiclassical approximation of superconductivity, it is possible to replace the original three-dimensional problem by a directional average over effectively one-dimensional problem which in the weak coupling limit is described by the FGM. In this work, we investigate the FGM in a wide temperature range with different statistics of the order parameter fluctuations. We derive a formally exact solution to this problem and calculate the density of states, the spectral function and the optical conductivity. In our calculation, we show that a Dyson singularity appears in the low energy density of states for Gaussian fluctuations in the commensurate case. In the incommensurate case, there is no such kind of singularity, and the zero frequency density of states varies differently as a function of the correlation lengths for different statistics of the order parameter fluctuations. Using the density of states we calculated with non-Gaussian order parameter fluctuations, we are able to calculate the static spin susceptibility which agrees with the experimental data very well. In the calculation of the spectral functions, we show that as the correlation increases, the
International Nuclear Information System (INIS)
Cao, Xiaobin
2011-01-01
The quasi-one-dimensional systems exhibit some unusual phenomenon, such as the Peierls instability, the pseudogap phenomena and the absence of a Fermi-Dirac distribution function line shape in the photoemission spectroscopy. Ever since the discovery of materials with highly anisotropic properties, it has been recognized that fluctuations play an important role above the three-dimensional phase transition. This regime where the precursor fluctuations are presented can be described by the so called fluctuating gap model (FGM) which was derived from the Froehlich Hamiltonian to study the low energy physics of the one-dimensional electron-phonon system. Not only is the FGM of great interest in the context of quasi-one-dimensional materials, liquid metal and spin waves above T c in ferromagnets, but also in the semiclassical approximation of superconductivity, it is possible to replace the original three-dimensional problem by a directional average over effectively one-dimensional problem which in the weak coupling limit is described by the FGM. In this work, we investigate the FGM in a wide temperature range with different statistics of the order parameter fluctuations. We derive a formally exact solution to this problem and calculate the density of states, the spectral function and the optical conductivity. In our calculation, we show that a Dyson singularity appears in the low energy density of states for Gaussian fluctuations in the commensurate case. In the incommensurate case, there is no such kind of singularity, and the zero frequency density of states varies differently as a function of the correlation lengths for different statistics of the order parameter fluctuations. Using the density of states we calculated with non-Gaussian order parameter fluctuations, we are able to calculate the static spin susceptibility which agrees with the experimental data very well. In the calculation of the spectral functions, we show that as the correlation increases, the quasi
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....
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.
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 ...
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...
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)
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...
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.
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
Searching for the QCD Critical Point with the Energy Dependence of pt Fluctuations
Novak, John; STAR Collaboration
2013-10-01
If systems produced in relativistic heavy-ion collisions pass near the QCD critical point while cooling, the correlation length of the system may diverge due to the phenomena of critical opalescence. The transverse momentum distribution, being related to the state variable temperature, might be sensitive to this change in correlation length. Non-monotonic behavior with changing incident energy or centrality of any transverse momentum observable that is sensitive to the correlation length could thus be indicative of the QCD critical point. Accordingly, we report measurements related to transverse momentum fluctuations such as as a function of event centrality and incident energy for Au+Au collisions at √{sNN} = 7.7, 11.5, 19.6, 27, 39, 62.4, and 200 GeV using the STAR detector at RHIC. The results are compared to UrQMD model predictions and previous experimental measurements.
Magnetic fluctuations and heavy electron superconductivity
International Nuclear Information System (INIS)
Norman, M.R.
1988-01-01
A magnetic fluctuation self-energy based on neutron scattering data is used to calculate mass renormalizations, and superconducting critical temperatures and order parameters, for various heavy electron metals
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
A SVPWM based on fluctuate capacitor voltage in 3L-NPC back-to-back converter applied to wind energy
DEFF Research Database (Denmark)
Chen, Quan; Wang, Qunjing; Chen, Zhe
2014-01-01
Three-level Neutral-point-clamped (3L-NPC) converters are becoming a realistic alternative to the conventional converters in high-power wind-energy applications. But the unbalance in the supported capacitors' voltage of back-to-back 3L-NPC converters, including the dynamics of the capacitors...... between the fluctuate voltage of upper and lower capacitors is extracted. Based on this error factor the duty-time of every active voltage vector is calculated. In order to validate the model and the control strategy proposed in this paper, a 2MW 3L-NPC converter used in wind energy has been simulated....
Proistosescu, C.; Donohoe, A.; Armour, K.; Roe, G.; Stuecker, M. F.; Bitz, C. M.
2017-12-01
Joint observations of global surface temperature and energy imbalance provide for a unique opportunity to empirically constrain radiative feedbacks. However, the satellite record of Earth's radiative imbalance is relatively short and dominated by stochastic fluctuations. Estimates of radiative feedbacks obtained by regressing energy imbalance against surface temperature depend strongly on sampling choices and on assumptions about whether the stochastic fluctuations are primarily forced by atmospheric or oceanic variability (e.g. Murphy and Forster 2010, Dessler 2011, Spencer and Braswell 2011, Forster 2016). We develop a framework around a stochastic energy balance model that allows us to parse the different contributions of atmospheric and oceanic forcing based on their differing impacts on the covariance structure - or lagged regression - of temperature and radiative imbalance. We validate the framework in a hierarchy of general circulation models: the impact of atmospheric forcing is examined in unforced control simulations of fixed sea-surface temperature and slab ocean model versions; the impact of oceanic forcing is examined in coupled simulations with prescribed ENSO variability. With the impact of atmospheric and oceanic forcing constrained, we are able to predict the relationship between temperature and radiative imbalance in a fully coupled control simulation, finding that both forcing sources are needed to explain the structure of the lagged-regression. We further model the dependence of feedback estimates on sampling interval by considering the effects of a finite equilibration time for the atmosphere, and issues of smoothing and aliasing. Finally, we develop a method to fit the stochastic model to the short timeseries of temperature and radiative imbalance by performing a Bayesian inference based on a modified version of the spectral Whittle likelihood. We are thus able to place realistic joint uncertainty estimates on both stochastic forcing and
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
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)
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)
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)
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.)
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
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
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...
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
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)
DEFF Research Database (Denmark)
Lund, Henrik; Salgi, Georges; Elmegaard, Brian
2009-01-01
on electricity spot markets by storing energy when electricity prices are low and producing electricity when prices are high. In order to make a profit on such markets, CAES plant operators have to identify proper strategies to decide when to sell and when to buy electricity. This paper describes three...... plants will not be able to achieve such optimal operation, since the fluctuations of spot market prices in the coming hours and days are not known. Consequently, two simple practical strategies have been identified and compared to the results of the optimal strategy. This comparison shows that...... independent computer-based methodologies which may be used for identifying the optimal operation strategy for a given CAES plant, on a given spot market and in a given year. The optimal strategy is identified as the one which provides the best business-economic net earnings for the plant. In practice, CAES...
'Optical' soft x-ray arrays for fluctuation diagnostics in magnetic fusion energy experiments
International Nuclear Information System (INIS)
Delgado-Aparicio, L.F.; Stutman, D.; Tritz, K.; Finkenthal, M.; Kaita, R.; Roquemore, L.; Johnson, D.; Majeski, R.
2004-01-01
We are developing large pixel count, fast (≥100 kHz) and continuously sampling soft x-ray (SXR) array for the diagnosis of magnetohydrodynamics (MHD) and turbulent fluctuations in magnetic fusion energy plasmas. The arrays are based on efficient scintillators, high thoughput multiclad fiber optics, and multichannel light amplification and integration. Compared to conventional x-ray diode arrays, such systems can provide vastly increased spatial coverage, and access to difficult locations with small neutron noise and damage. An eight-channel array has been built using columnar CsI:Tl as an SXR converter and a multianode photomultiplier tube as photoamplifier. The overall system efficiency is measured using laboratory SXR sources, while the time response and signal-to-noise performance have been evaluated by recording MHD activity from the spherical tori (ST) Current Drive Experiment-Upgrade and National Spherical Torus Experiment, both at Princeton Plasma Physics Laboratory
Inferring energy dissipation from violation of the fluctuation-dissipation theorem
Wang, Shou-Wen
2018-05-01
The Harada-Sasa equality elegantly connects the energy dissipation rate of a moving object with its measurable violation of the Fluctuation-Dissipation Theorem (FDT). Although proven for Langevin processes, its validity remains unclear for discrete Markov systems whose forward and backward transition rates respond asymmetrically to external perturbation. A typical example is a motor protein called kinesin. Here we show generally that the FDT violation persists surprisingly in the high-frequency limit due to the asymmetry, resulting in a divergent FDT violation integral and thus a complete breakdown of the Harada-Sasa equality. A renormalized FDT violation integral still well predicts the dissipation rate when each discrete transition produces a small entropy in the environment. Our study also suggests a way to infer this perturbation asymmetry based on the measurable high-frequency-limit FDT violation.
Piezoelectric energy harvesting from colored fat-tailed fluctuations: An electronic analogy
Directory of Open Access Journals (Sweden)
J. I. Peña Rosselló
2015-09-01
Full Text Available Aiming to optimize piezoelectric energy harvesting from strongly col-ored fat-tailed fluctuations, we have recently studied the performance ofa monostable inertial device under a noise whose statistics depends on aparameter q (bounded for q 1.We have studied the interplay between the potential shape (interpolatingbetween square-well and harmonic-like behaviors and the noise’s statis-tics and spectrum, and showed that its output power grows as q increasesabove 1. We now report a real experiment on an electronic analog of theproposed system, which sheds light on its operating principle. Received: 20 Novembre 2014, Accepted: 7 September 2015; Edited by: C. A. Condat, G. J. Sibona; DOI:http://dx.doi.org/10.4279/PIP.070014 Cite as: J I Peña Rosselló, R Deza, J . Deza, H S Wio, Papers in Physics 7, 070014 (2015
DEFF Research Database (Denmark)
Connolly, David; Lund, Henrik; Mathiesen, Brian Vad
2012-01-01
This paper investigates how large-scale energystorage can assist the integration of fluctuatingrenewableenergy by using the Irish energy system, pumped hydroelectric energystorage (PHES), and wind power as a case study. In total three key aspects were investigated in relation to PHES: its operation...... are sensitive to changes in the PHES capacities used, fuel prices, interest rates, and the total annual wind energy produced. Finally, the optimum capacities of PHES identified for Ireland in 2020 were compared to two other alternatives which required the same investment: domestic heat pumps and district......, size, and cost. From the results it was evident that PHES can increase the wind penetration feasible on the Irish energy system and also reduce its operating costs. However, under predicted 2020 fuel prices and a conventional 6% interest rate, these savings may not be sufficient since the savings...
Zhang, Dan; Guo, Xiantao; Wang, Fang; Dong, Shuanglin
2016-10-01
To determine the response of Litopenaeus vannamei to periodical salinity fluctuation, a 30-day experiment was conducted in laboratory. In this experiment, two salinity fluctuation amplitudes of 4 (group S4) and 10 (group S10) were designed. The constant salinity of 30 (group S0) was used as the control. Levels of shrimp growth, molting frequency (MF), cellular energy status (ATP, ADP and AMP), as well as the expression of genes encoding molt-inhibiting hormone (MIH), crustacean hyperglycemic hormone (CHH), ecdysteroid-regulated protein (ERP), and energy-related AMP-activated protein kinase (AMPK) were determined. The results showed that periodical salinity fluctuation significantly influenced all indicators except MF which ranged from 13.3% in group S10 to15.4% in group S4. In comparison with shrimps cultured at the constant salinity of 30, those in group S4 showed a significant elevation in growth rate, food conversion efficiency, cellular energy status, ERP and MIH gene transcript abundance, and a significant reduction in CHH and AMPK transcript abundance ( P MIH and CHH gene expression when compared to the control ( P < 0.05). According to our findings, L. vannamei may be highly capable of tolerating salinity fluctuation. When ambient salinity fluctuated at approx. 4, the increased MF and energy stores in organisms may aid to promoting shrimp growth.
International Nuclear Information System (INIS)
Cao, Shanshan; Bass, Steffen A; Huang, Yajing; Qin, Guang-You
2015-01-01
We study the effects of initial state fluctuations on the dynamical evolution of heavy quarks inside a quark–gluon plasma (QGP) created in relativistic heavy-ion collisions. The evolution of heavy quarks in QGP matter is described utilizing a modified Langevin equation that incorporates the contributions from both collisional and radiative energy loss. The spacetime evolution of the fireball medium is simulated with a (2 + 1)-dimensional viscous hydrodynamic model. We find that when the medium traversed by the heavy quark contains a fixed amount of energy, heavy quarks tend to lose more energy for greater fluctuations of the medium density. This may result in a larger suppression of heavy flavor observables in a fluctuating QGP matter than in a smooth one. The possibility of using hard probes to infer the information of initial states of heavy-ion collisions is discussed. (paper)
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
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)
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
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
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...
One-point fluctuation analysis of the high-energy neutrino sky
Energy Technology Data Exchange (ETDEWEB)
Feyereisen, Michael R.; Ando, Shin' ichiro [GRAPPA Institute, University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Tamborra, Irene, E-mail: m.r.feyereisen@uva.nl, E-mail: tamborra@nbi.ku.dk, E-mail: s.ando@uva.nl [Niels Bohr International Academy, Niels Bohr Institute, Blegdamsvej 17, 2100 Copenhagen (Denmark)
2017-03-01
We perform the first one-point fluctuation analysis of the high-energy neutrino sky. This method reveals itself to be especially suited to contemporary neutrino data, as it allows to study the properties of the astrophysical components of the high-energy flux detected by the IceCube telescope, even with low statistics and in the absence of point source detection. Besides the veto-passing atmospheric foregrounds, we adopt a simple model of the high-energy neutrino background by assuming two main extra-galactic components: star-forming galaxies and blazars. By leveraging multi-wavelength data from Herschel and Fermi , we predict the spectral and anisotropic probability distributions for their expected neutrino counts in IceCube. We find that star-forming galaxies are likely to remain a diffuse background due to the poor angular resolution of IceCube, and we determine an upper limit on the number of shower events that can reasonably be associated to blazars. We also find that upper limits on the contribution of blazars to the measured flux are unfavourably affected by the skewness of the blazar flux distribution. One-point event clustering and likelihood analyses of the IceCube HESE data suggest that this method has the potential to dramatically improve over more conventional model-based analyses, especially for the next generation of neutrino telescopes.
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.
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.
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
Förster-type energy transfer as a probe for changes in local fluctuations of the protein matrix.
Somogyi, B; Matkó, J; Papp, S; Hevessy, J; Welch, G R; Damjanovich, S
1984-07-17
Much evidence, on both theoretical and experimental sides, indicates the importance of local fluctuations (in energy levels, conformational substates, etc.) of the macromolecular matrix in the biological activity of proteins. We describe here a novel application of the Förster-type energy-transfer process capable of monitoring changes both in local fluctuations and in conformational states of macromolecules. A new energy-transfer parameter, f, is defined as an average transfer efficiency, [E], normalized by the actual average quantum efficiency of the donor fluorescence, [phi D]. A simple oscillator model (for a one donor-one acceptor system) is presented to show the sensitivity of this parameter to changes in amplitudes of local fluctuations. The different modes of averaging (static, dynamic, and intermediate cases) occurring for a given value of the average transfer rate, [kt], and the experimental requirements as well as limitations of the method are also discussed. The experimental tests were performed on the ribonuclease T1-pyridoxamine 5'-phosphate conjugate (a one donor-one acceptor system) by studying the change of the f parameter with temperature, an environmental parameter expectedly perturbing local fluctuations of proteins. The parameter f increased with increasing temperature as expected on the basis of the oscillator model, suggesting that it really reflects changes of fluctuation amplitudes (significant changes in the orientation factor, k2, as well as in the spectral properties of the fluorophores can be excluded by anisotropy measurements and spectral investigations). Possibilities of the general applicability of the method are also discussed.
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)
The fluctuations of China’s energy intensity: Biased technical change
International Nuclear Information System (INIS)
Wang, Ce; Liao, Hua; Pan, Su-Yan; Zhao, Lu-Tao; Wei, Yi-Ming
2014-01-01
Highlights: • Biased technical change is considered in the adjusting the input–output tables. • The level of biased technical change is determined by TFP and energy efficiency. • The increase in energy intensity was mostly attributed to the structural change. • The changes in the production technology actually decreased the energy intensity. • The decomposition results are sensitive to the level of biased technical change. - Abstract: The fluctuations of China’s energy intensity have attracted the attention of many scholars, but fewer studies consider the data quality of official input–output tables. This paper conducts a decomposition model by using the Divisia method based on the input–output tables. Because of the problems with input–output tables and price deflators, we first produce constant prices to deflate the input–output tables. And then we consider different levels of biased technical change for different sectors in the adjusting the input–output table. Finally, we use RAS technique to adjust input–output matrix. Then the decomposition model is employed to empirically analyze the change of China’s energy intensity. We compare the decomposition results with and without biased technical change and do sensitive analysis on the level of biased technical change. The decomposition results are that during 2002–2007, the energy intensity of coal and electricity increased, the changes were mostly attributed to the structural change and the contribution was 594.08%, 73.88%, respectively; as for crude oil and refined oil, the energy intensity decreased, the changes were mostly attributed to the changes in the production technology and the contribution was 978.89%, 246.95%, respectively. And the results of sensitive analysis shows that 1% variation of the level of biased technical change will cause at most 0.6% change of decomposition results. Therefore, we can draw our conclusions: compared to the decomposition without biased technical
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)
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
Cupellini, Lorenzo; Jurinovich, Sandro; Prandi, Ingrid G; Caprasecca, Stefano; Mennucci, Benedetta
2016-04-28
Photosynthetic organisms employ several photoprotection strategies to avoid damage due to the excess energy in high light conditions. Among these, quenching of triplet chlorophylls by neighboring carotenoids (Cars) is fundamental in preventing the formation of singlet oxygen. Cars are able to accept the triplets from chlorophylls by triplet energy transfer (TET). We have here studied TET rates in CP29, a minor light-harvesting complex (LHC) of the Photosystem II in plants. A fully atomistic strategy combining classical molecular dynamics of the LHC in its natural environment with a hybrid time-dependent density functional theory/polarizable MM description of the TET is used. We find that the structural fluctuations of the pigment-protein complex can largely enhance the transfer rates with respect to those predicted using the crystal structure, reducing the triplet quenching times in the subnanosecond scale. These findings add a new perspective for the interpretation of the photoprotection function and its relation with structural motions of the LHC.
Richards, B S; Capão, D P S; Schäfer, A I
2008-06-15
This paper reports on the performance fluctuations during the operation of a batteryless hybrid ultrafiltration--nanofiltration/reverse osmosis (UF-NF/RO) membrane desalination system powered by photovoltaics treating brackish groundwater in outback Australia. The renewable energy powered membrane (RE-membrane) system is designed to supply clean drinking water to a remote community of about 50 inhabitants. The performance of the RE-membrane system over four different solar days is summarized using four different NF membranes (BW30, NF90, ESPA4, TFC-S), and examined in more detail for the BW30 membrane. On an Australian spring day, the system produced 1.1 m3 of permeate with an average conductivity of 0.28 mS x cm(-1), recovering 28% of the brackish (8.29 mS x cm(-1) conductivity) feedwater with an average specific energy consumption of 2.3 kWh x m(-3). The RE-membrane system tolerated large fluctuations in solar irradiance (500--1200 W x m(-2)), resulting in only small increases in the permeate conductivity. When equipped with the NF90 (cloudy day) and ESPA4 (rainy day) membranes, the system was still able to produce 1.36 m(-3) and 0.85 m(-3) of good quality permeate, respectively. The TFC-S membrane was not able to produce adequate water quality from the bore water tested. It is concluded that batteryless operation is a simple and robust way to operate such systems under conditions ranging from clear skies to medium cloud cover.
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
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
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
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.
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.)
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.)
International Nuclear Information System (INIS)
Den Hartog, D.J.; Almagri, A.F.
1996-09-01
A three- to five-fold enhancement of the energy confinement time in a reversed-field pinch (RFP) has been achieved in the Madison Symmetric Torus (MST) by reducing the amplitude of tearing mode fluctuations responsible for anomalous transport in the core of the RFP. By applying a transient poloidal inductive electric field to flatten the current density profile, the fluctuation amplitude b/B decreases from 1.5% to 0.8%, the electron temperature T e0 increases from 250 eV to 370 eV, the ohmic input power decreases from 4.5 MW to approximately 1.5 MW, the poloidal beta β 0 increases from 6% to 9%, and the energy confinement time τ E increases from 1 ms to ∼5 ms in I φ = 340 kA plasmas with density n = 1 x 10 19 m -3 . Current profile control methods are being developed for the RFP in a program to eliminate transport associated with these current-gradient-driven fluctuations. In addition to controlling the amplitude of the tearing modes, we are vigorously pursuing an understanding of the physics of these fluctuations. In particular, plasma flow, both equilibrium and fluctuating, plays a critical role in a diversity of physical phenomena in MST. The key results: 1) Edge probe measurements show that the MHD dynamo is active in low collisionality plasmas, while at high collisionality a new mechanism, the 'electron diamagnetic dynamo,' is observed. 2) Core spectroscopic measurements show that the toroidal velocity fluctuations of the plasma are coherent with the large-scale magnetic tearing modes; the scalar product of these two fluctuating quantities is similar to that expected for the MHD dynamo electromotive force. 3) Toroidal plasma flow in MST exhibits large radial shear and can be actively controlled, including unlocking locked discharges, by modifying E r with a robust biased probe. 24 refs
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.)
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....
International Nuclear Information System (INIS)
Cintra Filho, J. de S.
1981-01-01
The fluctuating temperature field structure is studied for the case of turbulent circular pipe flow. Experimentally determined integral length scales are used in modeling this structure in terms of axisymmetric forms. It is found that the appropriate angle of axisymmetry is larger than the one for modeling the large scale velocity structure. The axisymmetric model is then used to examine the validity and the prediction capability of the Tyldesley and Silver's non-spherical eddy diffusivity theory. (Author) [pt
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.
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.
International Nuclear Information System (INIS)
Bessonov, E.G.
1987-01-01
Crosbie has demonstrated numerically that the effect of quantum fluctuation of synchrotron radiation on the beam emittance becomes significant in microtrons for an energy of more than 1 GeV. In this paper the authors give analytic expressions that describe this phenomenon and analyze these expressions
On the possible effects of gluon number fluctuations on {gamma}{gamma} collisions at high energies
Energy Technology Data Exchange (ETDEWEB)
Goncalves, V. P.; De Santana Amaral, J. T. [Instituto de Fisica e Matematica, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900, Pelotas, RS (Brazil)
2013-03-25
We investigate the effects of the fluctuations on the total {gamma}{gamma}, {gamma}*{gamma}* cross sections and the real photon structure function F{sup {gamma}}{sub 2}(x,Q{sup 2}), considering a saturation phenomenological model for the dipole-dipole cross section and scattering amplitude with fluctuations included.
Localized Spectral Analysis of Fluctuating Power Generation from Solar Energy Systems
Directory of Open Access Journals (Sweden)
Johan Nijs
2007-01-01
Full Text Available Fluctuations in solar irradiance are a serious obstacle for the future large-scale application of photovoltaics. Occurring regularly with the passage of clouds, they can cause unexpected power variations and introduce voltage dips to the power distribution system. This paper proposes the treatment of such fluctuating time series as realizations of a stochastic, locally stationary, wavelet process. Its local spectral density can be estimated from empirical data by means of wavelet periodograms. The wavelet approach allows the analysis of the amplitude of fluctuations per characteristic scale, hence, persistence of the fluctuation. Furthermore, conclusions can be drawn on the frequency of occurrence of fluctuations of different scale. This localized spectral analysis was applied to empirical data of two successive years. The approach is especially useful for network planning and load management of power distribution systems containing a high density of photovoltaic generation units.
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
Physical basis of power conversion of energy fluctuations of hot electrons
Energy Technology Data Exchange (ETDEWEB)
Yater, J C
1983-12-01
The design of an experimental reversible-energy-fluctuation (REF) solar converter using hot nonequilibrated (HNE) electrons is presented. The physical principles are introduced, and an idealized model is described and analyzed in terms of radiation and electron-thermalization losses and first-to-third-layer transfer times. It is shown that the 93-percent limiting conversion efficiency can be approached in both a two-level and an N-level model, even in larger-scale circuits. On the other hand, as circuit size is decreased below 100 nm, the maximum power output can exceed 10 MW/sq m. The materials and thicknesses to be used in an experimental thin-film version of the REF device are outlined, including a 10-60-nm-thick Cd3As2 or alpha-Sn absorbing layer, a 4-10-nm-thick doped-semiconductor or semimetal quantum-well layer, and a Schottky-barrier diode layer comprising a 4-10-nm-thick Pb sheet on a 5-20-nm-thick p-GaAs film. Experiments at lattice temperatures of from 300 to 1 K with input radiation at wavelengths from 1 micron to the solar spectrum and intensities from zero to 1 mW are planned to determine whether the predicted practical efficiency of 80 percent can be obtained. 19 references.
Azimuthal anisotropies and initial-state fluctuations from SPS to LHC energies
Milosevic, Jovan
2016-01-01
The $v_{3}$ coefficient, obtained using the PbAu data from the CERES detector at the top SPS energy, is presented. The $v_{2}$ is measured over a $p_{T}$ range up to 100 GeV/c in PbPb collisions collected with the CMS detector. The $v_{2}\\{2\\}$ of charged and strange particles emitted in pp collisions shows a mass ordering effect. The $v_{2}\\{4\\}$ and $v_{2}\\{6\\}$ are comparable to the $v_{2}\\{2\\}$, and thus supports the collective nature of the long-range correlations in high-multiplicity pp collisions at 13~TeV. Principle Component Analysis (PCA) of two-particle harmonics ($V_{n\\Delta}$) is studied in PbPb and high-multiplicity pPb collisions at the LHC. The factorization breaking of the $V_{n\\Delta}$ can be attributed to the effect of initial-state fluctuations (ISF). Using a PCA, the $V_{n\\Delta}$ are characterized through the leading and sub-leading modes. The leading modes are essentially equivalent to the $v_{n}\\{2\\}$. The sub-leading modes represent the largest sources of factorization breaking.
Relation of the second law of thermodynamics to the power conversion of energy fluctuations
International Nuclear Information System (INIS)
Yater, J.C.
1979-01-01
The relation of the second law of thermodynamics to the power conversion of fluctuation energy is analyzed using the master equation of the model for the conversion circuit. The performance equation for independent particles shows that the power-conversion performance is given by the second law both for classical and quantum-effect diodes. The relation of the second law to power-conversion models based on the theoretical and experimental results for diode performance for interacting particles exhibiting many-body, multiparticle, or other anomalous and excess-current effects is examined. The performance equations are derived from the master equation for models for interacting particles to determine the conditions required by the second law for power conversion. These conditions are given in terms of the distribution throughout the power-conversion circuit for all the parameters that determine the particle and multiparticle barrier-crossing probability such as the effective mass and spectral density functions. Circuits for spectroscopic measurements for power-conversion circuits with interacting particles are noted. Using selected experimental values for the diode nonlinearity factors in these circuits, open circuit voltages are computed that are not predicted by the second law of thermodynamics
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.
Magdy, G.; Shabib, G.; Elbaset, Adel A.; Qudaih, Yaser; Mitani, Yasunori
2018-05-01
Utilizing Renewable Energy Sources (RESs) is attracting great attention as a solution to future energy shortages. However, the irregular nature of RESs and random load deviations cause a large frequency and voltage fluctuations. Therefore, in order to benefit from a maximum capacity of the RESs, a robust mitigation strategy of power fluctuations from RESs must be applied. Hence, this paper proposes a design of Load Frequency Control (LFC) coordinated with Superconducting Magnetic Energy Storage (SMES) technology (i.e., an auxiliary LFC), using an optimal PID controller-based Particle Swarm Optimization (PSO) in the Egyptian Power System (EPS) considering high penetration of Photovoltaics (PV) power generation. Thus, from the perspective of LFC, the robust control strategy is proposed to maintain the nominal system frequency and mitigating the power fluctuations from RESs against all disturbances sources for the EPS with the multi-source environment. The EPS is decomposed into three dynamics subsystems, which are non-reheat, reheat and hydro power plants taking into consideration the system nonlinearity. The results by nonlinear simulation Matlab/Simulink for the EPS combined with SMES system considering PV solar power approves that, the proposed control strategy achieves a robust stability by reducing transient time, minimizing the frequency deviations, maintaining the system frequency, preventing conventional generators from exceeding their power ratings during load disturbances, and mitigating the power fluctuations from the RESs.
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.
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)
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
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)
Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi
Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.
2017-11-01
High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.
International Nuclear Information System (INIS)
Lappa, A.V.; Khadyeva, Z.M.; Burmistrov, D.S.; Vasil'ev, O.N.
1990-01-01
The package of applied XRAY programs is intended for calculating the linear and fluctuation characteristics of photon and electron radiation fields in heterogeneous medium within 1-1000 keV energy range. The XRAY program package consists of moduli written in FORTRAN-IV and data files. 9 refs
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
Husain, Ali; Vig, Sean; Kogar, Anshul; Mishra, Vivek; Rak, Melinda; Mitrano, Matteo; Johnson, Peter; Gu, Genda; Fradkin, Eduardo; Norman, Michael; Abbamonte, Peter
Static charge order is a ubiquitous feature of the underdoped cuprates. However, at optimal doping, charge-order has been thought to be completely suppressed, suggesting an interplay between the charge-ordering and superconducting order parameters. Using Momentum-resolved Electron Energy Loss Spectroscopy (M-EELS) we show the existence of diffuse fluctuating charge-order in the optimally doped cuprate Bi2Sr2CaCu2O8+δ (Bi-2212) at low-temperature. We present full momentum-space maps of both elastic and inelastic scattering at room temperature and below the superconducting transition with 4meV resolution. We show that the ``rods'' of diffuse scattering indicate nematic-like fluctuations, and the energy width defines a fluctuation timescale of 160 fs. We discuss the implications of fluctuating charge-order on the dynamics at optimal doping. This work was supported by the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF-4542. An early prototype of the M-EELS instrument was supported by the DOE Center for Emergent Superconductivity under Award No. DE-AC02-98CH10886.
X-ray intensity fluctuation spectroscopy in the energy range from 1 to 4 keV
Energy Technology Data Exchange (ETDEWEB)
Retsch, C.C.
2001-06-01
X-ray intensity fluctuation spectroscopy was developed in the energy range of 1 to 4 keV and was used to study complex sample structures and dynamics in a liquid-crystal - aerosil dispersion. The advantages of a focusing versus a nonfocusing setup were explored, and the effects of using X-ray energies near absorption edges were investigated to enhance the capabilities of the method. It was found that even though excellent real space resolution and an increase in flux density can be gained from a Fresnel zone plate focusing setup, this usually comes at the expense of speckle contrast. At absorption edges, the speckle contrast is dominated by the imaginary part of the sample's index of refraction and therefore varies in a way similar to the total transmitted intensity. Employing these results, the dynamics of a dispersion of low-density silica aerosil in octylcyanobiphenyl (8CB) were studied. It was found that the known cross-over behavior of 8CB - aerosil samples towards the 3d-XY universality class should be understood as the coupling of the aerosil-gel dynamics to the dynamics of the director fluctuations in the liquid-crystal. This work indicates that the aerosil-gel mimics and dampens these director fluctuations and thus, by suppressing the director fluctuations, achieves a pure 3d-XY system. (orig.)
Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations.
Benet, Jorge; MacDowell, Luis G; Sanz, Eduardo
2015-04-07
In this work we study, by means of molecular dynamics simulations, the solid-liquid interface of NaCl under coexistence conditions. By analysing capillary waves, we obtain the stiffness for different orientations of the solid and calculate the interfacial free energy by expanding the dependency of the interfacial free energy with the solid orientation in terms of cubic harmonics. We obtain an average value for the solid-fluid interfacial free energy of 89 ± 6 mN m(-1) that is consistent with previous results based on the measure of nucleation free energy barriers [Valeriani et al., J. Chem. Phys. 122, 194501 (2005)]. We analyse the influence of the simulation setup on interfacial properties and find that facets prepared as an elongated rectangular stripe give the same results as those prepared as squares for all cases but the 111 face. For some crystal orientations, we observe at small wave-vectors a behaviour not consistent with capillary wave theory and show that this behavior does not depend on the simulation setup.
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
International Nuclear Information System (INIS)
Sahoo, Nihar Ranjan
2014-01-01
Event-by-event fluctuations of global observables in relativistic heavy-ion collisions are studied as probes for the QCD phase transition and as tools to search for critical phenomena near the phase boundary. Dynamical fluctuations in mean transverse momentum, identified particle ratios and conserved quantities (such as net-charge, net-baryon) are expected to provide signatures of a de-confined state of matter. Non-monotonic behavior in the higher-moments of conserved quantities as a function of beam energy and collision centrality are proposed as signatures of the QCD critical point. To study the QCD phase transition and locate the critical point, the STAR experiment at RHIC has collected a large amount of data for Au+Au collisions from √S_N_N = 7.7 - 200 GeV in the RHIC Beam Energy Scan (BES) program. We present the recent beam energy scan results on dynamical fluctuations of particle ratios and two-particle transverse momentum correlations at mid-rapidity. Higher-moments of the net-charge and net-proton multiplicity distributions as a function of beam energy will be presented. We give a summary of what has been learnt so far and future prospectives for the BES-II program.
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.
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)
DEFF Research Database (Denmark)
Salgi, Georges Garabeth; Lund, Henrik
2006-01-01
countries. However, plans to expand wind power locally and in the neighbouring countries could restrain the export option and create transmission congestion challenges. This results in a need to increase the flexibility of the local electricity system. Compressed Air Energy Storage (CAES) has been proposed...... effect on reducing excess electricity production, the storage capacity of CAES has to be increased significantly compared to current technology. It is thus concluded that, seen from a local energy system balance perspective, CAES has little potential for reducing excess electricity production...
Cross-correlating CMB temperature fluctuations with high-energy γ-ray from Dark-Matter annihilation
International Nuclear Information System (INIS)
Pieri, L.
2013-01-01
In this paper we compute the Integrated Sachs-Wolfe effect due to the presence of dark-matter structures on cosmological scale. We cross-correlate the CMB temperature fluctuations with the extragalactic high-energy γ-ray flux map obtained with FERMI-LAT. We find a null signal consistent with the theory and conclude that the presence of halos and subhalos at galactic and extragalactic scale, if not excluded, will be hardly discoverable.
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)
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.
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
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)
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
Fluctuation analysis of rotational spectra
International Nuclear Information System (INIS)
Doessing, T.; Bracco, A.; Broglia, R.A.; Matsuo, M.
1996-01-01
The compound state rotational degree of freedom is ''damped'' in the sense that the electric quadrupole decay of a single quantum state with angular momentum I exhibits a spectrum of final states all having spin I-2. In actual experiments, the cascade of γ-rays associated with each of the members of the ensemble of compound nuclei uses each of the ''discrete'' transitions many more times than the ''continuum'' transitions. Relatively large and small fluctuations in the recorded coincidence spectrum ensue, respectively. The analysis of the fluctuations will be shown to be instrumental to gain insight into the phenomenon of rotational damping. For this purpose, two- and higher-fold coincidence spectra emitted from rotating nuclei are analyzed with respect to the count fluctuations. The coincidences from consecutive γ-rays emitted from discrete rotational bands generate ridges in the E γ1 .E γ2 spectrum, and the fluctuation analysis of the ridges is based upon the ansatz of a random selection of transition energies from band to band. This ansatz is supported by a cranked mean-field calculation for the nucleus 168 Yb, as well as by analyzing resolved bands in 168 Yb and its neighbors. The fluctuation analysis of the central valley (E γ1 =E γ2 ) is based upon the ansatz of fluctuations in the intensity of the transitions of Porter-Thomas type superposed on a smooth spectrum of transition energies. This ansatz is again supported by a mixed-band calculation. The mathematical treatment of count fluctuations is formulated in general (orig.)
International Nuclear Information System (INIS)
Berceanu, I.; Andronic, A.; Duma, M.
1998-01-01
Non-statistical fluctuations in the excitation functions (EF) of dissipative heavy ion collisions (DHIC) was rather unexpected due to the fact that cross sections are always obtained on a 'coarse cell' of TKEL and θ cm . The contribution of a large number of microchannels, N, is expected to attenuate the amplitude of such fluctuations as σ(E) has a χ 2 distribution with 2N degrees of freedom. In the framework of the Partially Overlapping Molecular Levels the observation of the fluctuations of the cross section as a function of the incident energy is explained by the fact that the levels of the dinuclear system formed in the first stage of a dissipative process are excited in a region of low density situated in the vicinity of the yrast line. The time evolution of dinuclear (DNS) system with different mass asymmetries with the total mass of the nuclear system 19 F + 27 Al system configuration and its time evolution, the excitation function for this system has been measured between 111.4 MeV and 136.9 MeV with a 250 keV energy step. Fluctuations with amplitude larger than the statistical errors were observed. Large Z and angular cross correlation coefficients show their nonstatistical nature. An average energy correlation width of 170±65 keV, to which corresponds a DNS lifetime τ int (3.9 ± 1.1)·10 -21 s, was obtained by the energy autocorrelation function (EAF). The experimental EAF secondary structure period agrees with that predicted by Kun model when the deformation of the outgoing fragments is taken into account. To get more insight in the reaction mechanism, the dependence of the charge distribution variance for two total kinetic energy loss windows, W1 = 20 ± 2.5 and W2 = 30 ± 2.5 MeV, was obtained as a function of E lab . The second moments of the experimental charge distributions have been calculated and the obtained values were represented for W1 and W2. Fluctuations with quite large amplitude are present. In a transport approach of deep inelastic
Energy dependence of multiplicity fluctuations in heavy ion collisions at 20A to 158A GeV
Alt, C.; Baatar, B.; Barna, D.; Bartke, J.; Betev, L.; Bialkowska, Helena; Blume, Christoph; Boimska, B.; Botje, Michiel; Bracinik, J.; Bramm, R.; Buncic, P.; Cerny, V.; Christakoglou, P.; Chung, P.; Chvala, O.; Cramer, J.G.; Csato, P.; Dinkelaker, P.; Eckardt, V.; Flierl, D.; Fodor, Zoltan; Foka, P.; Friese, Volker; Gal, J.; Gazdzicki, Marek; Genchev, V.; Georgopoulos, G.; Gladysz, E.; Grebieszkow, K.; Hegyi, S.; Hohne, C.; Kadija, K.; Karev, A.; Kikola, D.; Kliemant, M.; Kniege, S.; Kolesnikov, V.I.; Kornas, E.; Korus, R.; Kowalski, M.; Kraus, I.; Kreps, M.; Laszlo, A.; Lacey, Roy A.; van Leeuwen, M.; Levai, P.; Litov, Leandar; Makariev, M.; Malakhov, A.I.; Mateev, M.; Melkumov, G.L.; Mischke, A.; Mitrovski, M.; Molnar, J.; Mrowczynski, St.; Nicolic, V.; Palla, G.; Panagiotou, Apostolos D.; Panayotov, D.; Peryt, W.; Pikna, M.; Pluta, J.; Prindle, D.; Puhlhofer, F.; Renfordt, R.; Roland, C.; Roland, Gunther; Rybczynski, M.; Rybicki, A.; Sandoval, Andres; Schmitz, Norbert; Schuster, T.; Seyboth, P.; Sikler, F.; Sitar, B.; Skrzypczak, E.; Slodkowski, M.; Stefanek, Grzegorz; Stock, R.; Strabel, C.; Strobele, H.; Susa, T.; Szentpetery, I.; Sziklai, J.; Szuba, M.; Szymanski, P.; Trubnikov, V.; Utvic, M.; Varga, D.; Vassiliou, M.; Veres, G.I.; Vesztergombi, G.; Vranic, D.; Wetzler, A.; Wlodarczyk, Z.; Wojtaszek, A.; Yoo, I.K.
2008-01-01
Multiplicity fluctuations of positively, negatively and all charged hadrons in the forward hemisphere were studied in central Pb+Pb collisions at 20A, 30A, 40A, 80A and 158A GeV. The multiplicity distributions and their scaled variances $\\omega$ are presented in dependence of collision energy as well as of rapidity and transverse momentum. The distributions have bell-like shape and their scaled variances are in the range from 0.8 to 1.2 without any significant structure in their energy dependence. No indication of the critical point fluctuations are observed. The string-hadronic model UrQMD significantly overpredicts the mean, but approximately reproduces the scaled variance of the multiplicity distributions. The predictions of the statistical hadron-resonance gas model obtained within the grand-canonical and canonical ensembles disagree with the measured scaled variances. The narrower than Poissonian multiplicity fluctuations measured in numerous cases may be explained by the impact of conservation laws on f...
Energy Technology Data Exchange (ETDEWEB)
Fujihashi, Yuta; Ishizaki, Akihito, E-mail: ishizaki@ims.ac.jp [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan); Fleming, Graham R. [Department of Chemistry, University of California, Berkeley and Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-06-07
Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.
Work extraction from quantum systems with bounded fluctuations in work
Richens, Jonathan G.; Masanes, Lluis
2016-11-01
In the standard framework of thermodynamics, work is a random variable whose average is bounded by the change in free energy of the system. This average work is calculated without regard for the size of its fluctuations. Here we show that for some processes, such as reversible cooling, the fluctuations in work diverge. Realistic thermal machines may be unable to cope with arbitrarily large fluctuations. Hence, it is important to understand how thermodynamic efficiency rates are modified by bounding fluctuations. We quantify the work content and work of formation of arbitrary finite dimensional quantum states when the fluctuations in work are bounded by a given amount c. By varying c we interpolate between the standard and minimum free energies. We derive fundamental trade-offs between the magnitude of work and its fluctuations. As one application of these results, we derive the corrected Carnot efficiency of a qubit heat engine with bounded fluctuations.
Beam-energy and system-size dependence of dynamical net charge fluctuations
Czech Academy of Sciences Publication Activity Database
Abelev, B. I.; Aggarwal, M. M.; Ahammed, Z.; Anderson, B. D.; Arkhipkin, D.; Averichev, G. S.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Baumgart, S.; Beavis, D.R.; Bellwied, R.; Benedosso, F.; Betancourt, M.J.; Betts, R. R.; Bhasin, A.; Bhati, A.K.; Bichsel, H.; Bielčík, Jaroslav; Bielčíková, Jana; Biritz, B.; Bland, L.C.; Bombara, M.; Bonner, B. E.; Botje, M.; Bouchet, J.; Braidot, E.; Brandin, A. V.; Bruna, E.; Bueltmann, S.; Burton, T. P.; Bysterský, Michal; Cai, X.Z.; Caines, H.; Sanchez, M.C.D.; Catu, O.; Cebra, D.; Cendejas, R.; Cervantes, M.C.; Chajecki, Z.; Chaloupka, Petr; Chattopadhyay, S.; Chen, H.F.; Chen, J.H.; Cheng, J.; Cherney, M.; Chikanian, A.; Choi, K.E.; Christie, W.; Clarke, R.F.; Codrington, M.J.M.; Corliss, R.; Cormier, T.M.; Coserea, R. M.; Cramer, J. G.; Crawford, H. J.; Das, D.; Dash, S.; Daugherity, M.; De Silva, L.C.; Dedovich, T. G.; DePhillips, M.; Derevschikov, A.A.; de Souza, R.D.; Didenko, L.; Djawotho, P.; Dunlop, J.C.; Mazumdar, M.R.D.; Edwards, W.R.; Efimov, L.G.; Elhalhuli, E.; Elnimr, M.; Emelianov, V.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Eun, L.; Fachini, P.; Fatemi, R.; Fedorisin, J.; Feng, A.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Gagliardi, C. A.; Gaillard, L.; Ganti, M. S.; Gangaharan, D.R.; Garcia-Solis, E.J.; Geromitsos, A.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gorbunov, Y.N.; Gordon, A.; Grebenyuk, O.; Grosnick, D.; Grube, B.; Guertin, S.M.; Guimaraes, K.S.F.F.; Gupta, A.; Gupta, N.; Guryn, W.; Haag, B.; Hallman, T.J.; Hamed, A.; Harris, J.W.; He, W.; Heinz, M.; Heppelmann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffman, A.M.; Hoffmann, G.W.; Hofman, D.J.; Hollis, R.S.; Huang, H.Z.; Humanic, T.J.; Igo, G.; Iordanova, A.; Jacobs, P.; Jacobs, W.W.; Jakl, Pavel; Jena, C.; Jin, F.; Jones, C.L.; Jones, P.G.; Joseph, J.; Judd, E.G.; Kabana, S.; Kajimoto, K.; Kang, K.; Kapitán, Jan; Keane, D.; Kechechyan, A.; Kettler, D.; Khodyrev, V.Yu.; Kikola, D.P.; Kiryluk, J.; Kisiel, A.; Klein, S.R.; Knospe, A.G.; Kocoloski, A.; Koetke, D.D.; Kopytine, M.; Korsch, W.; Kotchenda, L.; Kushpil, Vasilij; Kravtsov, P.; Kravtsov, V.I.; Krueger, K.; Krus, M.; Kuhn, C.; Kumar, L.; Kurnadi, P.; Lamont, M.A.C.; Landgraf, J.M.; LaPointe, S.; Lauret, J.; Lebedev, A.; Lednický, Richard; Lee, Ch.; Lee, J.H.; Leight, W.; LeVine, M.J.; Li, N.; Li, C.; Li, Y.; Lin, G.; Lindenbaum, S.J.; Lisa, M.A.; Liu, F.; Liu, J.; Liu, L.; Ljubicic, T.; Llope, W.J.; Longacre, R.S.; Love, W.A.; Lu, Y.; Ludlam, T.; Ma, G.L.; Ma, Y.G.; Mahapatra, D.P.; Majka, R.; Mall, O.I.; Mangotra, L.K.; Manweiler, R.; Margetis, S.; Markert, C.; Matis, H.S.; Matulenko, Yu.A.; McShane, T.S.; Meschanin, A.; Milner, R.; Minaev, N.G.; Mioduszewski, S.; Mischke, A.; Mitchell, J.; Mohanty, B.; Morozov, D.A.; Munhoz, M. G.; Nandi, B.K.; Nattrass, C.; Nayak, T. K.; Nelson, J.M.; Netrakanti, P.K.; Ng, M.J.; Nogach, L.V.; Nurushev, S.B.; Odyniec, G.; Ogawa, A.; Okada, H.; Okorokov, V.; Olson, D.; Pachr, M.; Page, B.S.; Pal, S.K.; Pandit, Y.; Panebratsev, Y.; Panitkin, S.Y.; Pawlak, T.; Peitzmann, T.; Perevoztchikov, V.; Perkins, C.; Peryt, W.; Phatak, S.C.; Poljak, N.; Poskanzer, A.M.; Potukuchi, B.V.K.S.; Prindle, D.; Pruneau, C.; Pruthi, N.K.; Putschke, J.; Raniwala, R.; Raniwala, S.; Ray, R.L.; Redwine, R.; Reed, R.; Ridiger, A.; Ritter, H.G.; Roberts, J.B.; Rogachevskiy, O.V.; Romero, J.L.; Rose, A.; Roy, C.; Ruan, L.; Russcher, M.J.; Sahoo, R.; Sakrejda, I.; Sakuma, T.; Salur, S.; Sandweiss, J.; Sarsour, M.; Schambach, J.; Scharenberg, R.P.; Schmitz, N.; Seger, J.; Selyuzhenkov, I.; Seyboth, P.; Shabetai, A.; Shahaliev, E.; Shao, M.; Sharma, M.; Shi, S.S.; Shi, X.H.; Sichtermann, E.P.; Simon, F.; Singaraju, R.N.; Skoby, M.J.; Smirnov, N.; Snellings, R.; Sorensen, P.; Sowinski, J.; Spinka, H.M.; Srivastava, B.; Stadnik, A.; Stanislaus, T.D.S.; Staszak, D.; Strikhanov, M.; Stringfellow, B.; Suaide, A.A.P.; Suarez, M.C.; Subba, N.L.; Šumbera, Michal; Sun, X.M.; Sun, Y.; Sun, Z.; Surrow, B.; Symons, T.J.M.; de Toledo, A. S.; Takahashi, J.; Tang, A.H.; Tang, Z.; Tarnowsky, T.; Thein, D.; Thomas, J.H.; Tian, J.; Timmins, A.R.; Timoshenko, S.; Tokarev, M. V.; Trainor, T.A.; Tram, V.N.; Trattner, A.L.; Trentalange, S.; Tribble, R. E.; Tsai, O.D.; Ulery, J.; Ullrich, T.; Underwood, D.G.; Van Buren, G.; van Leeuwen, M.; Vander Molen, A.M.; Vanfossen, J.A.; Varma, R.; Vasconcelos, G.S.M.; Vasilevski, I.M.; Vasiliev, A. N.; Videbaek, F.; Vigdor, S.E.; Viyogi, Y. P.; Vokal, S.; Voloshin, S.A.; Wada, M.; Walker, M.; Wang, F.; Wang, G.; Wang, J.S.; Wang, Q.; Wang, X.; Wang, X.L.; Wang, Y.; Webb, G.; Webb, J.C.; Westfall, G.D.; Whitten, C.; Wieman, H.; Wissink, S.W.; Witt, R.; Wu, Y.; Tlustý, David; Xie, W.; Xu, N.; Xu, Q.H.; Xu, Y.; Xu, Z.; Yang, P.; Yepes, P.; Yip, K.; Yoo, I.K.; Yue, Q.; Zawisza, M.; Zbroszczyk, H.; Zhan, W.; Zhang, S.; Zhang, W.M.; Zhang, X.P.; Zhang, Y.; Zhang, Z.; Zhao, Y.; Zhong, C.; Zhou, J.; Zoulkarneev, R.; Zoulkarneeva, Y.; Zuo, J.X.
2009-01-01
Roč. 79, č. 2 (2009), 024906/1-024906/14 ISSN 0556-2813 R&D Projects: GA ČR GA202/07/0079; GA MŠk LC07048 Institutional research plan: CEZ:AV0Z10480505; CEZ:AV0Z10100502 Keywords : NET CHARGE * DYNAMICAL FLUCTUATIONS * HEAVY-ION COLLISIONS Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 3.477, year: 2009
Anticic, T.; Barna, D.; Bartke, J.; Beck, H.; Betev, L.; Bialkowska, H.; Blume, C.; Bogusz, M.; Boimska, B.; Book, J.; Botje, M.; Buncic, P.; Cetner, T.; Christakoglou, P.; Chung, P.; Chvala, O.; Cramer, J.G.; Eckardt, V.; Fodor, Z.; Foka, P.; Friese, V.; Gazdzicki, M.; Grebieszkow, K.; Hohne, C.; Kadija, K.; Karev, A.; Kolesnikov, V.I.; Kollegger, T.; Kowalski, M.; Kresan, D.; Laszlo, A.; Lacey, R.; van Leeuwen, M.; Mackowiak, M.; Makariev, M.; Malakhov, A.I.; Mateev, M.; Melkumov, G.L.; Mitrovski, M.; Mrowczynski, St.; Nicolic, V.; Palla, G.; Panagiotou, A.D.; Peryt, W.; Pluta, J.; Prindle, D.; Puhlhofer, F.; Renfordt, R.; Roland, C.; Roland, G.; Rybczynski, M.; Rybicki, A.; Sandoval, A.; Schmitz, N.; Schuster, T.; Seyboth, P.; Sikler, F.; Skrzypczak, E.; Slodkowski, M.; Stefanek, G.; Stock, R.; Strobele, H.; Susa, T.; Szuba, M.; Utvic, M.; Varga, D.; Vassiliou, M.; Veres, G.I.; Vesztergombi, G.; Vranic, D.; Wlodarczyk, Z.; Wojtaszek-Szwarc, A.
2011-01-01
Kaons and protons carry large parts of two conserved quantities, strangeness and baryon number. It is argued that their correlation and thus also fluctuations are sensitive to conditions prevailing at the anticipated parton-hadron phase boundary. Fluctuations of the $(\\mathrm{K}^+ + \\mathrm{K}^-)/(\\mathrm{p}+\\bar{\\mathrm{p}})$ and $\\mathrm{K}^+/\\mathrm{p}$ ratios have been measured for the first time by NA49 in central Pb+Pb collisions at 5 SPS energies between $\\sqrt{s_{NN}}$= 6.3~GeV and 17.3~GeV. Both ratios exhibit a change of sign in $\\sigma_{\\mathrm{dyn}}$, a measure of non-statistical fluctuations, around $\\sqrt{s_{NN}}$ = 8~GeV. Below this energy, $\\sigma_{\\mathrm{dyn}}$ is positive, indicating higher fluctuation compared to a mixed event background sample, while for higher energies, $\\sigma_{\\mathrm{dyn}}$ is negative, indicating correlated emission of kaons and protons. The results are compared to UrQMD calculations which which give a good description at the higher SPS energies, but fail to reproduc...
Hydrodynamical fluctuations in smooth shear flows
International Nuclear Information System (INIS)
Chagelishvili, G.D.; Khujadze, G.R.; Lominadze, J.G.
1999-11-01
Background of hydrodynamical fluctuations in a intrinsically/stochastically forced, laminar, uniform shear flow is studied. The employment of so-called nonmodal mathematical analysis makes it possible to represent the background of fluctuations in a new light and to get more insight into the physics of its formation. The basic physical processes responsible for the formation of vortex and acoustic wave fluctuation backgrounds are analyzed. Interplay of the processes at low and moderate shear rates is described. Three-dimensional vortex fluctuations around a given macroscopic state are numerically calculated. The correlation functions of the fluctuations of physical quantities are analyzed. It is shown that there exists subspace D k in the wave-number space (k-space) that is limited externally by spherical surface with radius k ν ≡ A/ν (where A is the velocity shear parameter, ν - the kinematic viscosity) in the nonequilibrium open system under study. The spatial Fourier harmonics of vortex as well as acoustic wave fluctuations are strongly subjected by flow shear (by the open character of the system) at wave-numbers satisfying the condition k ν . Specifically it is shown that in D k : The fluctuations are non-Markovian; the spatial spectral density of energy of the vortex fluctuations by far exceeds the white-noise; the term of a new type associated to the hydrodynamical fluctuation of velocity appears in the correlation function of pressure; the fluctuation background of the acoustic waves is completely different at low and moderate shear rates (at low shear rates it is reduced in D k in comparison to the uniform (non-shear) flow; at moderate shear rates it it comparable to the background of the vortex fluctuations). The fluctuation background of both the vortex and the acoustic wave modes is anisotropic. The possible significance of the fluctuation background of vortices for the subcritical transition to turbulence and Brownian motion of small macroscopic
Calculation of almost all energy levels of baryons
Directory of Open Access Journals (Sweden)
Mario Everaldo de Souza
2011-03-01
Full Text Available It is considered that the effective interaction between any two quarks of a baryon can be approximately described by a simple harmonic potential. The problem is firstly solved in Cartesian coordinates in order to find the energy levels irrespective of their angular momenta. Then, the problem is also solved in polar cylindrical coordinates in order to take into account the angular momenta of the levels. Comparing the two solutions, a correspondence is made between the angular momenta and parities for almost all experimentally determined levels. The agreement with the experimental data is quite impressive and, in general, the discrepancy between calculated and experimental values is below 5%. A couple of levels of $Delta$, $N$, $Sigma^{pm}$, and $Omega$ present discrepacies between 6.7% and 12.5% ($N(1655$, $N(1440$, $N(1675$, $N(1685$, $N(1700$, $N(1710$, $N(1720$, $N(1990$, $N(2600$, $Delta(1700$, $Delta(2000$, $Delta(2300$, $Sigma^{pm}(1189$, $Lambda(1520$, $Omega(1672$ and $Omega(2250$.Received: 6 June 2011, Accepted: 13 July 2011; Edited by: D. Restrepo; Reviewed by: J. H. Muñoz, Universidad del Tolima, Ibagué, Colombia and Centro Brasileiro de Pesquisas Fisica; DOI: http://dx.doi.org/10.4279/PIP.030003Cite as: M. E. de Souza, Papers in Physics 3, 030003 (2011
Calculating activation energies for temperature compensation in circadian rhythms
International Nuclear Information System (INIS)
Bodenstein, C; Heiland, I; Schuster, S
2011-01-01
Many biological species possess a circadian clock, which helps them anticipate daily variations in the environment. In the absence of external stimuli, the rhythm persists autonomously with a period of approximately 24 h. However, single pulses of light, nutrients, chemicals or temperature can shift the clock phase. In the case of light- and temperature-cycles, this allows entrainment of the clock to cycles of exactly 24 h. Circadian clocks have the remarkable property of temperature compensation, that is, the period of the circadian rhythm remains relatively constant within a physiological range of temperatures. For several organisms, temperature-regulated processes within the circadian clock have been identified in recent years. However, how these processes contribute to temperature compensation is not fully understood. Here, we theoretically investigate temperature compensation in general oscillatory systems. It is known that every oscillator can be locally temperature compensated around a reference temperature, if reactions are appropriately balanced. A balancing is always possible if the control coefficient with respect to the oscillation period of at least one reaction in the oscillator network is positive. However, for global temperature compensation, the whole physiological temperature range is relevant. Here, we use an approach which leads to an optimization problem subject to the local balancing principle. We use this approach to analyse different circadian clock models proposed in the literature and calculate activation energies that lead to temperature compensation
Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas
2014-11-28
The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.
International Nuclear Information System (INIS)
Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas
2014-01-01
The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N 2 , O 2 , and the polyyne C 10 H 2 ) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions
International Nuclear Information System (INIS)
Sung, C.; White, A.E.; Howard, N.T.; Oi, C.Y.; Rice, J.E.; Gao, C.; Ennever, P.; Porkolab, M.; Parra, F.; Ernst, D.; Walk, J.; Hughes, J.W.; Irby, J.; Kasten, C.; Hubbard, A.E.; Greenwald, M.J.; Mikkelsen, D.
2013-01-01
The first measurements of long wavelength (k y ρ s < 0.3) electron temperature fluctuations in Alcator C-Mod made with a new correlation electron cyclotron emission diagnostic support a long-standing hypothesis regarding the confinement transition from linear ohmic confinement (LOC) to saturated ohmic confinement (SOC). Electron temperature fluctuations decrease significantly (∼40%) crossing from LOC to SOC, consistent with a change from trapped electron mode (TEM) turbulence domination to ion temperature gradient (ITG) turbulence as the density is increased. Linear stability analysis performed with the GYRO code (Candy and Waltz 2003 J. Comput. Phys. 186 545) shows that TEMs are dominant for long wavelength turbulence in the LOC regime and ITG modes are dominant in the SOC regime at the radial location (ρ ∼ 0.8) where the changes in electron temperature fluctuations are measured. In contrast, deeper in the core (ρ < 0.8), linear stability analysis indicates that ITG modes remain dominant across the LOC/SOC transition. This radial variation suggests that the robust global changes in confinement of energy and momentum occurring across the LOC/SOC transition are correlated to local changes in the dominant turbulent mode near the edge. (paper)
Coupled Quantum Fluctuations and Quantum Annealing
Hormozi, Layla; Kerman, Jamie
We study the relative effectiveness of coupled quantum fluctuations, compared to single spin fluctuations, in the performance of quantum annealing. We focus on problem Hamiltonians resembling the the Sherrington-Kirkpatrick model of Ising spin glass and compare the effectiveness of different types of fluctuations by numerically calculating the relative success probabilities and residual energies in fully-connected spin systems. We find that for a small class of instances coupled fluctuations can provide improvement over single spin fluctuations and analyze the properties of the corresponding class. Disclaimer: This research was funded by ODNI, IARPA via MIT Lincoln Laboratory under Air Force Contract No. FA8721-05-C-0002. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of ODNI, IARPA, or the US Government.
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
The Role of CHP Plants in the Integration of Fluctuating Renewable Energy Sources
DEFF Research Database (Denmark)
Lund, Henrik
2002-01-01
The paper is an Expression of Interest to the European Commission about renewable energy sources and their integration in a energy system......The paper is an Expression of Interest to the European Commission about renewable energy sources and their integration in a energy system...
International Nuclear Information System (INIS)
Wang, Jie; Wang, Jun
2016-01-01
In an attempt to improve the forecasting accuracy of crude oil price fluctuations, a new neural network architecture is established in this work which combines Multilayer perception and ERNN (Elman recurrent neural networks) with stochastic time effective function. ERNN is a time-varying predictive control system and is developed with the ability to keep memory of recent events in order to predict future output. The stochastic time effective function represents that the recent information has a stronger effect for the investors than the old information. With the established model the empirical research has a good performance in testing the predictive effects on four different time series indices. Compared to other models, the present model is possible to evaluate data from 1990s to today with extreme accuracy and speedy. The applied CID (complexity invariant distance) analysis and multiscale CID analysis, are provided as the new useful measures to evaluate a better predicting ability of the proposed model than other traditional models. - Highlights: • A new forecasting model is developed by a random Elman recurrent neural network. • The forecasting accuracy of crude oil price fluctuations is improved by the model. • The forecasting results of the proposed model are more accurate than compared models. • Two new distance analysis methods are applied to confirm the predicting results.
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...
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
Scaling of the Coulomb Energy Due to Quantum Fluctuations in the Charge on a Quantum Dot
DEFF Research Database (Denmark)
Molenkamp, L. W; Flensberg, Karsten; Kemerink, M.
1995-01-01
The charging energy of a quantum dot is measured through the effect of its potential on the conductance of a second dot. This technique allows a measurement of the scaling of the dot's charging energy with the conductance of the tunnel barriers leading to the dot. We find that the charging energy...... scales quadratically with the reflection probability of the barriers. The observed power law agrees with a recent theory....
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.
International Nuclear Information System (INIS)
Zhang, Yongli; Colosi, Lisa M.
2013-01-01
The energy ratio metrics are increasingly important means of assessing the efficiency of energy production for emerging biofuels platforms, making comparisons among multiple alternatives, and formulating policies to foster commercialization of sustainable energy systems. However, these metrics are susceptible to inadvertent or meaningful mathematical manipulation, whereby the same dataset can be used to compute dramatically different values of energy return on investment (EROI). In this study, previously published life cycle assessment (LCA) data for algal biofuels, corn ethanol, and switchgrass ethanol are used to demonstrate how seven seemingly reasonable EROI formulations give rise to a wide range of output values. It is then demonstrated that production of bioelectricity, and to a lesser extent, other co-products, significantly increases EROI ambiguity. Overall, the EROI results are used to illustrate how EROI ambiguity makes it difficult to properly assess the energetic favorability of a particular energy system or to make accurate comparisons among multiple systems. It is then recommended that all future biofuels studies restrict themselves to usage of “EROI 1 ”, which documents all input and outputs as explicit terms, to mitigate EROI ambiguity and improve policy decision-making. - Highlights: ► Energy ratios are appealing but potentially ambiguous sustainability metrics. ► Various ratio formulations can give different metrics for the same dataset. ► Production of electricity or other co-products exacerbates ratio ambiguity
Impact of Fluctuating Energy Prices on the Operation Strategy of a Trigeneration System
Directory of Open Access Journals (Sweden)
Dražen Balić
2015-09-01
The optimization method is based on two criteria – energy and economic criterion, which were applied hierarchically. Therefore, two optimal operation strategies are introduced. A mixed integer non-linear programming model provides energy and cost savings up to 32% and 28% respectively in comparison with conventional system. In addition, optimal capacity of trigeneration system is explored.
Multiplicity fluctuations of pions and protons at SPS energy – An in ...
Indian Academy of Sciences (India)
but none of them can explain all the datasets simultaneously. ... in a collision, a new parameter named as 'compound multiplicity' (nc = ng + ns ... sion plates by 32S beam with 200 A GeV incident energy at CERN SPS. ... (b) Grey particles: They are mainly fast target recoil protons with energy up to ..... occurs reverse result.
International Nuclear Information System (INIS)
Kitamura, Kazuya
2016-01-01
In Germany, energy shift has now caused that a quarter of the total consumed power is obtained from renewable energy sources. There, a shift from nuclear energy has been achieved, and the dissemination of renewable energy as industrial creation has been demanded. However, the Renewable Energy Act, which was the promoter of the above process, was revised drastically in August 2014. Although evaluation on the revised Renewable Energy Act is a future work, it is said that this revision is quite severe for the parties who have promoted the renewable energy business in local regions and enjoyed the profiles locally. Regarding electricity, the German government has a strong industrial protection policy. This paper summarized the basic stance of the German government, by taking up the specific examples of actual electricity fee and the reduction/exemption system of levies on power consumption type companies. The German government clearly shows its willingness to adhere to be an industrial nation. In Germany, the wholesaling spot price of electricity declined due to the spread of renewable energy. This also comes from the mechanism of the FIT system. Unlike Germany where FIT system started in 2000, levies are still small affecting less in Japan where the FIT system has just begun. However, in Germany, it is a big problem. In order to discuss the ideal way of FIT system in Japan, it is necessary to know as accurately as possible what the reality is, including about overseas precedents. (A.O.)
Fluctuations in models with primordial inflation
International Nuclear Information System (INIS)
Kahn, R.; Brandenberger, R.
1984-01-01
The recently proposed general framework for calculating the growth of primordial energy density fluctuations in cosmological models is applied to two models of phenomenological interest in which the cosmological evolution differs crucially from that in new inflationary universe models. Both in a model of primordial supersymmetric inflation and in Linde's proposal of chaotic inflation we verify the conjectured results. (orig.)
Event-by-event fluctuations at SPS
Appelshauser, Harald; Adamova, D.; Agakichiev, G.; Belaga, V.; Braun-Munzinger, P.; Castillo, A.; Cherlin, A.; Damjanovic, S.; Dietel, T.; Dietrich, L.; Drees, A.; Esumi, S.I.; Filimonov, K.; Fomenko, K.; Fraenkel, Z.; Garabatos, C.; Glassel, P.; Hering, G.; Holeczek, J.; Kushpil, V.; Lenkeit, B.; Ludolphs, W.; Maas, A.; Marn, A.; Milosevic, J.; Milov, A.; Miskowiec, D.; Panebrattsev, Yu.; Petchenova, O.; Petracek, V.; Pfeiffer, A.; Rak, J.; Ravinovich, I.; Rehak, P.; Schmitz, W.; Schukraft, J.; Sedykh, S.; Shimansky, S.; Slvova, J.; Stachel, J.; Sumbera, M.; Tilsner, H.; Tserruya, Itzhak; Wessels, J.P.; Wienold, T.; Windelband, B.; Wurm, J.P.; Xie, W.; Yurevich, S.; Yurevich, V.; Appelshauser, Harald; Sako, Hiro
2005-01-01
Results on event-by-event fluctuations of the mean transverse momentum and net charge in Pb-Au collisions, measured by the CERES Collaboration at CERN-SPS, are presented. We discuss the centrality and beam energy dependence and compare our data to cascade calculations.
Energy Technology Data Exchange (ETDEWEB)
Bodach, M.
2006-06-30
The solar radiation fluctuates due to atmospheric and planetary influences. Concerning PV systems, the changes from dark clouds to clear sky result in fast and very deep fluctuations of the time behaviour of the power output fed into the low voltage (LV) network by DC-AC-Converters. On the example of a daily recorded global radiation curve with a very short sampling time (regular interval time 1 s) the paper shows that short-term sags of the solar radiation are possible up to 80% of the previous value as a result of sudden and intensive changes of the density of the clouds. These disturbances of the quality of the generated electric power are directly transformed into the LV grids. If the number of PV systems connected to existing LV networks rises essentially, the fluctuating photovoltaic energy generation will achieve a very high importance and therefore not only the well-known, but also a lot of new problems will occur. They have already been investigated theoretically in different papers and they have also been proven quantitatively by own simulations. Improvements of the energy quality at the point of common coupling will be possible if the grid-coupled PV power plants are supplemented with suitable intelligent storage systems bridging the short-term sags. So the influence of the fluctuating radiation on the generated power can be fundamentally reduced. The developed intelligent short-term storage system smoothes out the generated power of the PV system by means of a storage. It is based on the very high capacity of an electric double layer (UltraCap, produced by EPCOS) and includes a complex electronic control system. The UltraCap has the required storing characteristics and has been adjusted to the system voltage by a highly sophisticated microprocessor controlled DC/DC-converter system. Such an intelligent storage system can also be used for the connection of other decentralised power generation units (e.g. fuel cells, block-unit heating power plant) to the
Cao, Xiangyu; Fyodorov, Yan V.; Le Doussal, Pierre
2018-02-01
We address systematically an apparent nonphysical behavior of the free-energy moment generating function for several instances of the logarithmically correlated models: the fractional Brownian motion with Hurst index H =0 (fBm0) (and its bridge version), a one-dimensional model appearing in decaying Burgers turbulence with log-correlated initial conditions and, finally, the two-dimensional log-correlated random-energy model (logREM) introduced in Cao et al. [Phys. Rev. Lett. 118, 090601 (2017), 10.1103/PhysRevLett.118.090601] based on the two-dimensional Gaussian free field with background charges and directly related to the Liouville field theory. All these models share anomalously large fluctuations of the associated free energy, with a variance proportional to the log of the system size. We argue that a seemingly nonphysical vanishing of the moment generating function for some values of parameters is related to the termination point transition (i.e., prefreezing). We study the associated universal log corrections in the frozen phase, both for logREMs and for the standard REM, filling a gap in the literature. For the above mentioned integrable instances of logREMs, we predict the nontrivial free-energy cumulants describing non-Gaussian fluctuations on the top of the Gaussian with extensive variance. Some of the predictions are tested numerically.
International Nuclear Information System (INIS)
Njau, E.C.
1984-10-01
An expression for the direct solar energy incident upon an arbitrary portion of the Earth's surface over an arbitrary duration of time (>2 days) has been formulated as a product of a continuous solar energy signal function and a correspondingly continuous time-dependent sampling function. The energy density spectrum of this product is then evaluated, and its predictions are compared with observations. Predicted periodicities agree well with both short-term and long-term observations. The implication of this work to meteorological and climatic studies is briefly discussed. (author)
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.
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
International Nuclear Information System (INIS)
Mishra, Vinod; Sharma, Susan; Smyth, Russell
2009-01-01
This study applies the panel stationarity test developed by [Carrion-i-Silvestre et al 2005. Breaking the panels: An application to GDP per capita. Econometrics Journal 8, 159-175] to examine the stationarity of energy consumption per capita for a panel of 13 Pacific Island countries over the period 1980-2005. This test has the advantage that it allows for multiple structural breaks at unknown dates that can differ across countries and can account for all forms of cross-sectional correlation between countries. The conclusion from the study is that energy consumption per capita in approximately 60% of countries is stationary and that energy consumption per capita for the panel as a whole is stationary. The study offers several suggestions for modelling energy consumption and policy-making in the Pacific Islands.
Energy Technology Data Exchange (ETDEWEB)
Mishra, Vinod [Department of Economics, Monash University, Clyde Road Berwick, VIC. 3086 (Australia); Sharma, Susan [School of Economics, University of the South Pacific, Suva (Fiji); Smyth, Russell [Department of Economics, Monash University, 900 Dandenong Road, Caulfield East, VIC. 3145 (Australia)
2009-06-15
This study applies the panel stationarity test developed by [Carrion-i-Silvestre et al 2005. Breaking the panels: An application to GDP per capita. Econometrics Journal 8, 159-175] to examine the stationarity of energy consumption per capita for a panel of 13 Pacific Island countries over the period 1980-2005. This test has the advantage that it allows for multiple structural breaks at unknown dates that can differ across countries and can account for all forms of cross-sectional correlation between countries. The conclusion from the study is that energy consumption per capita in approximately 60% of countries is stationary and that energy consumption per capita for the panel as a whole is stationary. The study offers several suggestions for modelling energy consumption and policy-making in the Pacific Islands. (author)
Development and validation of continuous energy adjoint-weighted calculations
International Nuclear Information System (INIS)
Truchet, Guillaume
2015-01-01
A key issue in nowadays Reactor Physics is to propagate input data uncertainties (e.g. nuclear data, manufacturing tolerances, etc.) to nuclear codes final results (e.g. k(eff), reaction rate, etc.). In order to propagate uncertainties, one typically assumes small variations around a reference and evaluates at first sensitivity profiles. Problem is that nuclear Monte Carlo codes are not - or were not until very recently - able to straightforwardly process such sensitivity profiles, even thought they are considered as reference codes. First goal of this PhD thesis is to implement a method to calculate k(eff)-sensitivity profiles to nuclear data or any perturbations in TRIPOLI-4, the CEA Monte Carlo neutrons transport code. To achieve such a goal, a method has first been developed to calculate the adjoint flux using the Iterated Fission Probability (IFP) principle that states that the adjoint flux at a given phase space point is proportional to the neutron importance in a just critical core after several power iterations. Thanks to our developments, it has been made possible, for the fist time, to calculate the continuous adjoint flux for an actual and complete reactor core configuration. From that new feature, we have elaborated a new method able to forwardly apply the exact perturbation theory in Monte Carlo codes. Exact perturbation theory does not rely on small variations which makes possible to calculate very complex experiments. Finally and after a deep analysis of the IFP method, this PhD thesis also reproduces and improves an already used method to calculate adjoint weighted kinetic parameters as well as reference migrations areas. (author) [fr
Yow Tsong, Tian
1998-03-01
Na,K ATPase is an ion pump which uses chemical bond energy of ATP to pump Na ion out of, and K ion into living cell thus maintaining ionic and osmotic balances of the cell. Both are uphill transport reactions. Surprisingly we have found that electric energy can also substitute chemical energy to fuel the pump activity. However, in this case only electric fields of certain waveforms, amplitudes, and frequencies are effective. Waveform, amplitude and frequency are three elements of signal. In other words, Na,K ATPase can recognize, process, and harvest energy from an oscillating or a fluctuating electric field to drive an endergonic reaction. The enzyme is a molecular transducer of electric signal. This report will describe electric activation experiment to define electric signal. Electric signal will then mixed with electric noise of broad power spectrum for experiment. Effect of white noise (WN) on the efficiency of Na,K ATPase will be investigated. It will be shown that WN of appropriate power level can improve the pump efficiency when a sub-optimal electric field is used. WN can also carry a sub-threshold signal to cross over the threshold. Stochastic resonance will be discussed in reference to these observations.
A Variational Approach to Enhanced Sampling and Free Energy Calculations
Parrinello, Michele
2015-03-01
The presence of kinetic bottlenecks severely hampers the ability of widely used sampling methods like molecular dynamics or Monte Carlo to explore complex free energy landscapes. One of the most popular methods for addressing this problem is umbrella sampling which is based on the addition of an external bias which helps overcoming the kinetic barriers. The bias potential is usually taken to be a function of a restricted number of collective variables. However constructing the bias is not simple, especially when the number of collective variables increases. Here we introduce a functional of the bias which, when minimized, allows us to recover the free energy. We demonstrate the usefulness and the flexibility of this approach on a number of examples which include the determination of a six dimensional free energy surface. Besides the practical advantages, the existence of such a variational principle allows us to look at the enhanced sampling problem from a rather convenient vantage point.
Variational Approach to Enhanced Sampling and Free Energy Calculations
Valsson, Omar; Parrinello, Michele
2014-08-01
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.
Accelerating atomistic calculations of quantum energy eigenstates on graphic cards
Rodrigues, Walter; Pecchia, A.; Lopez, M.; Auf der Maur, M.; Di Carlo, A.
2014-10-01
Electronic properties of nanoscale materials require the calculation of eigenvalues and eigenvectors of large matrices. This bottleneck can be overcome by parallel computing techniques or the introduction of faster algorithms. In this paper we report a custom implementation of the Lanczos algorithm with simple restart, optimized for graphical processing units (GPUs). The whole algorithm has been developed using CUDA and runs entirely on the GPU, with a specialized implementation that spares memory and reduces at most machine-to-device data transfers. Furthermore parallel distribution over several GPUs has been attained using the standard message passing interface (MPI). Benchmark calculations performed on a GaN/AlGaN wurtzite quantum dot with up to 600,000 atoms are presented. The empirical tight-binding (ETB) model with an sp3d5s∗+spin-orbit parametrization has been used to build the system Hamiltonian (H).
Kinetic-energy functionals studied by surface calculations
DEFF Research Database (Denmark)
Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.
1998-01-01
The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....
Directory of Open Access Journals (Sweden)
Stefania Conti
2016-05-01
Full Text Available To improve electrical distribution network reliability, some portions of the network could operate in autonomous mode, provided that the related technical issues are addressed. More specifically, when there is not a path from those portions to the primary substation due to a fault in the network, such portions could be disconnected from the main network and supplied by local generation only. Such a mode of operation is known as “intentional islanding” and its effectiveness, in terms of adequacy, depends on the ability of the local generation to meet the island’s load. In fact, the ratio between the available local generation and load demand can frequently change during islanding due to load variations and, especially, due to the strongly irregular behavior of the primary energy sources of renewable generators. This paper proposes an analytical formulation to assess local generation adequacy during intentional islanding, accounting for the aforementioned variations. More specifically, the fluctuations of load and green-energy generators during islanding are modeled by means of Markov chains, whose output quantities are encompassed in the proposed analytical formulation. Such a formulation is used by the analytical equations of load points’ outage rate and duration. The evaluation of the reliability indices accounts for a protection scheme based on an appropriate communication infrastructure. Therefore, a brief overview on the telecommunications technologies has been presented with reference to their suitability for the specific application. In particular, distribution network safety issues have been considered as the main concern. The results show that neglecting load and generation fluctuations leads to a strong overestimation of the ability of distributed generators to meet the island load. Through a case study it is observed that the error on the load point outage rate is greater than the one affecting the outage duration.
Vacuum fluctuations in an ancestor vacuum: A possible dark energy candidate
Aoki, Hajime; Iso, Satoshi; Lee, Da-Shin; Sekino, Yasuhiro; Yeh, Chen-Pin
2018-02-01
We consider an open universe created by bubble nucleation, and study possible effects of our "ancestor vacuum," a de Sitter space in which bubble nucleation occurred, on the present universe. We compute vacuum expectation values of the energy-momentum tensor for a minimally coupled scalar field, carefully taking into account the effect of the ancestor vacuum by the Euclidean prescription. We pay particular attention to the so-called supercurvature mode, a non-normalizable mode on a spatial slice of the open universe, which has been known to exist for sufficiently light fields. This mode decays in time most slowly, and may leave residual effects of the ancestor vacuum, potentially observable in the present universe. We point out that the vacuum energy of the quantum field can be regarded as dark energy if mass of the field is of order the present Hubble parameter or smaller. We obtain preliminary results for the dark energy equation of state w (z ) as a function of the redshift.
Size fluctuations of near critical and Gibbs free energy for nucleation of BDA on Cu(001)
Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Henricus J.W.; Poelsema, Bene
2012-01-01
We present a low-energy electron microscopy study of nucleation and growth of BDA on Cu(001) at low supersaturation. At sufficiently high coverage, a dilute BDA phase coexists with c(8×8) crystallites. The real-time microscopic information allows a direct visualization of near-critical nuclei,
Quantum computing applied to calculations of molecular energies
Czech Academy of Sciences Publication Activity Database
Pittner, Jiří; Veis, L.
2011-01-01
Roč. 241, - (2011), 151-phys ISSN 0065-7727. [National Meeting and Exposition of the American-Chemical-Society (ACS) /241./. 27.03.2011-31.03.2011, Anaheim] Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular energie * quantum computers Subject RIV: CF - Physical ; Theoretical Chemistry
Accurate magnetic field calculations for contactless energy transfer coils
Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.
2007-01-01
In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the
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
Technical Note: Output and energy fluctuations of the tomotherapy Hi-Art helical tomotherapy system
International Nuclear Information System (INIS)
Mahan, Stephen L.; Chase, Daniel J.; Ramsey, Chester R.
2004-01-01
The output and energy calibrations for the first clinical Hi-Art 2.0 helical tomotherapy system have been reviewed. Fixed-gantry/fixed-couch and rotational-gantry/fixed-couch measurements were made on a daily basis over a period of 20 weeks to investigate system stability. Static gantry measurements were taken at 10 cm depth in a rectangular stack of Virtual Water at an SSD distance of 90 cm and a field size of 5x40 cm. Rotational gantry measurements were taken in a cylindrical phantom Virtual Water phantom for a field size of 5x40 cm. The Hi-Art 2.0 system has maintained its calibration to within ±2% and energy to within ±1.5% over the initial 20 week period
The Suppression of Energy Discretization Errors in Multigroup Transport Calculations
International Nuclear Information System (INIS)
Larsen, Edward
2013-01-01
The Objective of this project is to develop, implement, and test new deterministric methods to solve, as efficiently as possible, multigroup neutron transport problems having an extremely large number of groups. Our approach was to (i) use the standard CMFD method to 'coarsen' the space-angle grid, yielding a multigroup diffusion equation, and (ii) use a new multigrid-in-space-and-energy technique to efficiently solve the multigroup diffusion problem. The overall strategy of (i) how to coarsen the spatial an energy grids, and (ii) how to navigate through the various grids, has the goal of minimizing the overall computational effort. This approach yields not only the fine-grid solution, but also coarse-group flux-weighted cross sections that can be used for other related problems.
Global magnetic fluctuations in S-1 spheromak plasmas and relaxation toward a minimum-energy state
International Nuclear Information System (INIS)
Janos, A.; Hart, G.W.; Yamada, M.
1986-01-01
Globally coherent modes have been observed during formation in the S-1 Spheromak plasma. These modes play an important role in flux conversion and plasma relaxation toward a minimum-energy state. A significant finding is the temporal progression through the n = 5, 4, 3, 2; m = 1 mode sequence as q rises through rational fractions m/n. Peak amplitudes of the modes relative to the unperturbed field are typically less than 5%, while amplitudes as high as 20% have been observed
Accurate magnetic field calculations for contactless energy transfer coils
Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.
2007-01-01
In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the models are evaluated by mapping the current sticks and the hexagon spiral winding tracks to a local twodimensional plane, and comparing their two-dimensional magnetic field intensities. The accurac...
Visual Method for Spectral Energy Distribution Calculation of ...
Indian Academy of Sciences (India)
Abstract. In this work, we propose to use 'The Geometer's Sketchpad' to the fitting of a spectral energy distribution of blazar based on three effective spectral indices, αRO, αOX, and αRX and the flux density in the radio band. It can make us to see the fitting in detail with both the peak frequency and peak luminosity given ...
Relativistic Calculations and Measurements of Energies, Auger Rates, and Lifetimes.
1982-12-01
Research and Industry, Denton, Texas, 8-10 November 1982. 7. B. Crasemann: "Efectos Relativ’sticos y de QED Sobre las Transiciones Rayos - X y Auger Entre...INNER-SHELL IONIZATION BY PROTONS X -RAY EMISSION BREIT INTERACTION AUGER TRANSITIONS DIRAC-HARTREE-SLATER COMPUTATIONS SYNCHROTRON RADIATION RESONANT...computations, including relativistic and quantum- electrodynamic effects, of atomic energy levels and of x -ray and Auger transitions in atoms with one or
Aspects of the UV/IR correspondence : energy broadening and string fluctuations
Hatta, Y; Mueller, A H; Triantafyllopoulos, D N
2011-01-01
We show that a source which radiates in the vacuum of the strongly coupled N=4 SYM theory produces an energy distribution which, in the supergravity approximation, has the same space-time pattern as the corresponding classical distribution: the radiation propagates at the speed of light without broadening. We illustrate this on the basis of several examples: a small perturbation propagating down a steady string, a massless particle falling into AdS_5, and the decay of a time-like wave-packet. A similar observation was made in Phys. Rev. D81 (2010) 126001 for the case of a rotating string. In all these cases, the absence of broadening is related to the fact that the energy backreaction on the boundary arises exclusively from the bulk perturbation at, or near, the boundary. This is so since bulk sources which propagate in AdS_5 at the speed of light do not generate any energy on the boundary. We interpret these features as an artifact of the supergravity approximation, which fails to encode quantum mechanical f...
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)
Fully Quantum Fluctuation Theorems
Åberg, Johan
2018-02-01
Systems that are driven out of thermal equilibrium typically dissipate random quantities of energy on microscopic scales. Crooks fluctuation theorem relates the distribution of these random work costs to the corresponding distribution for the reverse process. By an analysis that explicitly incorporates the energy reservoir that donates the energy and the control system that implements the dynamic, we obtain a quantum generalization of Crooks theorem that not only includes the energy changes in the reservoir but also the full description of its evolution, including coherences. Moreover, this approach opens up the possibility for generalizations of the concept of fluctuation relations. Here, we introduce "conditional" fluctuation relations that are applicable to nonequilibrium systems, as well as approximate fluctuation relations that allow for the analysis of autonomous evolution generated by global time-independent Hamiltonians. We furthermore extend these notions to Markovian master equations, implicitly modeling the influence of the heat bath.
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.
Liquid 4He: Modified LOCV ground-state energy calculations
International Nuclear Information System (INIS)
Skjetne, B.; Ostgaard, E.
1996-01-01
The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used
Strain fluctuations and elastic constants
Energy Technology Data Exchange (ETDEWEB)
Parrinello, M.; Rahman, A.
1982-03-01
It is shown that the elastic strain fluctuations are a direct measure of elastic compliances in a general anisotropic medium; depending on the ensemble in which the fluctuation is measured either the isothermal or the adiabatic compliances are obtained. These fluctuations can now be calculated in a constant enthalpy and pressure, and hence, constant entropy, ensemble due to recent develpments in the molecular dynamics techniques. A calculation for a Ni single crystal under uniform uniaxial 100 tensile or compressive load is presented as an illustration of the relationships derived between various strain fluctuations and the elastic modulii. The Born stability criteria and the behavior of strain fluctuations are shown to be related.
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
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.
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
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.
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...
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
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
New directions in low energy electron molecule collision calculations
International Nuclear Information System (INIS)
Burke, P.G.; Noble, C.J.
1982-01-01
New theoretical and computational methods for studying low energy electron molecule collisions are discussed. Having considered the fixed-nuclei approximation and the form of the expansion of the total collision wavefunction, the various approximations which have been made are examined, including the static plus model exchange approximation, the static exchange approximation and the close coupling approximation, particular attention being paid to methods of including the molecular charge polarisation. Various ways which have been developed to solve the resultant equations are discussed and it is found that there is increasing emphasis being given to methods which combine the advantages of discrete multi-centre analytic bases with single centre numerical bases. (U.K.)
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)
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...
Event-by-event fluctuations of the mean transverse momentum $M_{p_{T}}$ at SPS energies
Appelshäuser, Harald
2004-01-01
The study of event-by-event fluctuations has been proposed as a tool to investigate the properties of hot and dense nuclear matter created in nuclear collisions. Significant fluctuations of the mean transverse momentum beyond purely statistical ones may signal the passage of the system through the QCD phase boundary or close to the critical point. Fluctuations of M/sub PT/ provide valuable information about the dynamical evolution of A A collisions. In this contribution, recent measurements by the CERES experiment at the CERN-SPS are discussed. The analysis comprises a centrality dependent study of M/sub PT/ fluctuations near mid-rapidity in Pb-Au collisions at 40, 80, and 158 A GeV/c. The non-statistical (dynamical) contribution to M/sub PT/ fluctuations has been evaluated in terms of the fluctuation measure Sigma /sub PT/.
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)
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)
Ab initio calculation of molecular energies including parity violating interactions
International Nuclear Information System (INIS)
Bakasov, A.; Ha Taekyu; Quack, M.
1995-01-01
A new approach, RHF-CIS, based on the perturbation of the ground state RHF wave function by the CIS excitations, has been implemented for evaluation of energy of parity violating interaction in molecules, E pv . The earlier approach, RHF-SDE, was based on the perturbation of the RHF ground states by the single-determinant ''excitations'' (SDE). The results obtained show the dramatic difference between E pv values in the RHF-CIS framework and those in the RHF-SDE framework: the E pv values of the RHF-CIS formalism are more than one order of magnitude greater compared to the RHF-SDE formalism as well as the corresponding tensor components. The maximal total value obtained for hydrogen peroxide in the RHF-CIS framework is 3.661 X 10 -19 E H (DZ ** basis set) while the maximal E pv value for the RHF-SDE formalism is just 3.635 X 10 -20 E H (TZ basis set). It is remarkable that both in the RFH-CIS and in the RHF-SDE approaches the diagonal tensor components of E pv strictly follow the geometry of a molecule and are always different from zero at chiral conformations. The zeros of the total E pv at chiral geometries are now found to be the results of the interplay between the diagonal tensor components values. We have carried out exhaustive analysis of the RHF-SDE formalism and found that it is not sufficiently accurate for studies of E pv . To this end, we have completely reproduced the previous work, which has been done in the RHF-SDE frame-work, and developed it further, studying how the RHF-SDE results vary when changing size and quality of basis sets. This last resource does not save the RHF-SDE formalism for evaluations of E pv from the general failure. Packages of FORTRAN routines called ENWEAK/RHFSDE-93 and ENWEAK/RHFCIS-94 have been developed which run on top of an ab initio MO package. We used 6-31G and 6-31G**, DZ and DZ**, TZ and TZ**, and (10s, 6p,**) basis sets. We will discuss the importance of the present results for possible measurement of the parity
International Nuclear Information System (INIS)
Clarke, J.
1980-01-01
This paper briefly reviews sources of noise in Josephson junctions, and the limits they impose on the sensitivity of dc and rf SQUIDS. The results are strictly valid only for a resistively shunted junction (RSJ) with zero capacitance, but should be applicable to point contact junctions and microbridges in so far as these devices can be approximated by the RSJ model. Fluctuations arising from Nyquist noise in the resistive shunt of a single junction are discussed in the limit eI/sub o/R/k/sub B/T << 1 in which a classical treatment is appropriate, and then extend the treatment to the limit eI/sub o/R/k/sub B/T greater than or equal to 1 in which quantum effects become important. The Nyquist limit theory is used to calculate the noise in a dc SQUID, and the results are compared with a number of practical devices. The quantum limit is briefly considered. Results for the predicted sensitivity of rf SQUIDS are presented, and also compared with a number of practical devices. Finally, the importance of l/f noise (f is the frequency) in limiting the low frequency performance of SQUIDS is discussed
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
Computational Modeling of Fluctuations in Energy and Metabolic Pathways of Methanogenic Archaea
Energy Technology Data Exchange (ETDEWEB)
Luthey-Schulten, Zaida [Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Chemistry; Carl R. Woese Inst. for Genomic Biology
2017-01-04
The methanogenic archaea, anaerobic microbes that convert CO2 and H2 and/or other small organic fermentation products into methane, play an unusually large role in the global carbon cycle. As they perform the final step in the anaerobic breakdown of biomass, methanogens are a biogenic source of an estimated one billion tons methane each year. Depending on the location, produced methane can be considered as either a greenhouse gas (agricultural byproduct), sequestered carbon storage (methane hydrate deposits), or a potential energy source (organic wastewater treatment). These microbes therefore represent an important target for biotechnology applications. Computational models of methanogens with predictive power are useful aids in the adaptation of methanogenic systems, but need to connect processes of wide-ranging time and length scales. In this project, we developed several computational methodologies for modeling the dynamic behavior of entire cells that connects stochastic reaction-diffusion dynamics of individual biochemical pathways with genome-scale modeling of metabolic networks. While each of these techniques were in the realm of well-defined computational methods, here we integrated them to develop several entirely new approaches to systems biology. The first scientific aim of the project was to model how noise in a biochemical pathway propagates into cellular phenotypes. Genetic circuits have been optimized by evolution to regulate molecular processes despite stochastic noise, but the effect of such noise on a cellular biochemical networks is currently unknown. An integrated stochastic/systems model of Escherichia coli species was created to analyze how noise in protein expression gives—and therefore noise in metabolic fluxes—gives rise to multiple cellular phenotype in isogenic population. After the initial work developing and validating methods that allow characterization of the heterogeneity in the model organism E. coli, the project shifted toward
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)
Big Bang or vacuum fluctuation
International Nuclear Information System (INIS)
Zel'dovich, Ya.B.
1980-01-01
Some general properties of vacuum fluctuations in quantum field theory are described. The connection between the ''energy dominance'' of the energy density of vacuum fluctuations in curved space-time and the presence of singularity is discussed. It is pointed out that a de-Sitter space-time (with the energy density of the vacuum fluctuations in the Einstein equations) that matches the expanding Friedman solution may describe the history of the Universe before the Big Bang. (P.L.)
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%....
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.
Energy Technology Data Exchange (ETDEWEB)
Holzhammer, Uwe Abraham
2015-07-01
The power supply must integrate in the future an increasing share of renewable energies for the supply of electricity customers to meet the climate protection requirements. The proportion of weather-dependent renewable energy plays a leading role of renewable power supply in the future. These highly volatile provided electricity volumes do not match in base-load power generated amounts, as it has come in the past biogas park and still mostly delivers. It seems necessary that the non-fluctuating production units ''make room'' the wind and PV electricity volumes in the energy system and provide the electricity in phases when the fluctuating renewable energy electricity volumes are not available. In this study, it is determined how the biogas park with its high number of production systems should behave from total cost perspective in the energy system in 2030. It primarily concerns the question whether the base-load electricity production of biogas parks should be changed and made more flexible from the perspective of the overall costs and if so, to what extent. [German] Die Stromversorgung muss in Zukunft einen stetig steigenden Anteil an Erneuerbarer Energien zur Versorgung der Stromkunden integrieren, um die den Klimaschutzanforderungen zu genuegen. Der Anteil an wetterabhaengigen Erneuerbaren Energien nimmt dabei zukuenftig die tragende Rolle der Erneuerbaren Stromversorgung ein. Diese sehr volatil bereitgestellten Strommengen passen nicht zu in Grundlast erzeugten Strommengen, wie sie in der Vergangenheit der BiogasPark geliefert hat und immer noch groesstenteils liefert. Es scheint erforderlich, dass die nicht fluktuierenden Erzeugungseinheiten den Wind-und PV-Strommengen im Energiesystem ''Platz machen'' und den Strom in Phasen bereitstellen, wenn die fluktuierende Erneuerbaren Energie-Strommengen nicht zur Verfuegung stehen. Im Rahmen dieser Arbeit wird ermittelt, wie sich der BiogasPark mit seiner hohen Zahl an
International Nuclear Information System (INIS)
Kun, S.Yu.; WITS Univ., Johannesburg; Noerenberg, W.; TH Darmstadt; Papa, M.
1992-09-01
We analyze the energy autocorrelation functions and the energy coherence lengths in the strongly dissipative collision 28 Si(E lab = 130 MeV) + 4 8Ti for Z=11 and 12 reaction fragments. It is found that in order to obtain a good fit of both the energy averaged angular distributions and the angular dependence of the energy coherence lengths one has to take into account (i) the dissipation and fluctuation of the relative angular momentum of the dinucleus and (ii) the contribution from direct (fast) reactions in addition to the statistical (relatively slow) interaction processes. The established angular dependence is a direct consequence of the angular-momentum dissipation-fluctuation effects on the time-space evolution of the intermediate dinucleus. (orig.)
Maxwell's Demon at work: Two types of Bose condensate fluctuations in power-law traps.
Grossmann, S; Holthaus, M
1997-11-10
After discussing the idea underlying the Maxwell's Demon ensemble, we employ this ensemble for calculating fluctuations of ideal Bose gas condensates in traps with power-law single-particle energy spectra. Two essentially different cases have to be distinguished. If the heat capacity is continuous at the condensation point, the fluctuations of the number of condensate particles vanish linearly with temperature, independent of the trap characteristics. In this case, microcanonical and canonical fluctuations are practically indistinguishable. If the heat capacity is discontinuous, the fluctuations vanish algebraically with temperature, with an exponent determined by the trap, and the micro-canonical fluctuations are lower than their canonical counterparts.
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.
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
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
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.
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.
Fluctuations in the thermal superfluid model for heated spherical nuclei
International Nuclear Information System (INIS)
Nguyen Dinhdang; Nguyen Zuythang
1990-01-01
The effect of the non-vanishing thermal pairing gap due to statistical fluctuations is investigated by calculating fluctuations of selected observables such as the energy and particle number fluctuations, the nuclear level density, the level density parameter and the specific heat within the framework of the thermal nuclear superfluid model. In numerical calculations for heated spherical nuclei 58 Ni, 142 Sm and 208 Pb the realistic single-particle energy spectra defined in the Woods-Saxon potential are used. It is found that the results obtained with the non-vanishing thermal average pairing gap can yield an adequate estimate of the true fluctuations in the finite heating non-rotating nuclear systems. (author)
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.
Fluorescence fluctuation spectroscopy (FFS)
Tetin, Sergey
2012-01-01
This new volume of Methods in Enzymology continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers fluorescence fluctuation spectroscopy and includes chapters on such topics as Förster resonance energy transfer (fret) with fluctuation algorithms, protein corona on nanoparticles by FCS, and FFS approaches to the study of receptors in live cells. Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers fluorescence fluctuation spectroscopy Contains chapters on such topics as Förster resonance energy transfer (fret) with fluctuation algorithms, protein corona on nanoparticles by FCS, and FFS approaches to the study of receptors in live cells.
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.
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.
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...
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.
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
Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris
2016-04-15
The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.
Orbital Noise in the Earth System and Climate Fluctuations
Liu, Han-Shou; Smith, David E. (Technical Monitor)
2001-01-01
Frequency noise in the variations of the Earth's obliquity (tilt) can modulate the insolation signal for climate change. Including this frequency noise effect on the incoming solar radiation, we have applied an energy balance climate model to calculate the climate fluctuations for the past one million years. Model simulation results are in good agreement with the geologically observed paleoclimate data. We conclude that orbital noise in the Earth system may be the major cause of the climate fluctuation cycles.
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.)
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.
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
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
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...
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
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....
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...
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
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)
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)
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
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.
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…
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
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.
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
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
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
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.
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.
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
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.
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
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
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)
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)
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.
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
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.
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
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)
Black Hole Area Quantization rule from Black Hole Mass Fluctuations
Schiffer, Marcelo
2016-01-01
We calculate the black hole mass distribution function that follows from the random emission of quanta by Hawking radiation and with this function we calculate the black hole mass fluctuation. From a complete different perspective we regard the black hole as quantum mechanical system with a quantized event horizon area and transition probabilities among the various energy levels and then calculate the mass dispersion. It turns out that there is a perfect agreement between the statistical and ...
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.
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
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.
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.
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)
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.
Energy Technology Data Exchange (ETDEWEB)
Bhaduri, Susmita; Bhaduri, Anirban; Ghosh, Dipak [Deepa Ghosh Research Foundation, Kolkata (India)
2017-06-15
In the endeavour to study fluctuation and a signature of phase transition in ultrarelativistic nuclear collision during the process of particle production, an approach based on chaos and complex network is proposed. In this work we have attempted an exhaustive study of pion fluctuation in η space, φ space, their cross-correlation and finally two-dimensional fluctuation in terms of scaling of void probability distribution. The analysis is done on the η values and their corresponding φ values extracted from the {sup 32}S-Ag/Br interaction at an incident energy of 200 GeV per nucleon. The methods used are Multifractal Detrended Cross-Correlation Analysis (MF-DXA) and a chaos-based rigorous complex network method -Visibility Graph. The analysis reveals that the highest degree of cross-correlation between pseudorapidity and azimuthal angles exists in the most central region of the interaction. The analysis further shows that two-dimensional void distribution corresponding to the η-φ space reveals a strong scaling behaviour. Both cross-correlation coefficients of MF-DXA and PSVG (Power of the Scale-freeness in Visibility Graph, which is implicitly connected with the Hurst exponent) can be effectively used for the quantitative assessment of pion fluctuation in a very precise manner and have the capability to assess the tendency of approaching criticality for phase transitions. (orig.)
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.
International Nuclear Information System (INIS)
Reynaud, S.; Giacobino, S.; Zinn-Justin, J.
1997-01-01
This course is dedicated to present in a pedagogical manner the recent developments in peculiar fields concerned by quantum fluctuations: quantum noise in optics, light propagation through dielectric media, sub-Poissonian light generated by lasers and masers, quantum non-demolition measurements, quantum electrodynamics applied to cavities and electrical circuits involving superconducting tunnel junctions. (A.C.)
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.
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
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
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
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
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)
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)
International Nuclear Information System (INIS)
Baksi, Soham; Green, Chris
2007-01-01
We specify formulas for computing the rate of decline in economy-wide energy intensity by aggregating its two determinants-technical efficiency improvements in the various sectors of the economy, and shifts in economic activity among these sectors. The formulas incorporate the interdependence between sectoral shares, and establish a one-to-one relation between sectoral output and energy shares. This helps to eliminate future energy intensity decline scenarios which involve implausible values of either sectoral share. An illustrative application of the formulas is provided, using within-sector efficiency improvement estimates suggested by Lightfoot-Green and Harvey
International Nuclear Information System (INIS)
Buon, J.
1989-08-01
A new semiclassical and stochastic model of spin diffusion is used to obtain numerical predictions for depolarization enhancement due to beam energy spread. It confirms the results of previous models for the synchrotron sidebands of spin resonances. A satisfactory agreement is obtained with the width of a synchrotron satellite observed at SPEAR. For HERA, TRISTAN, and LEP at Z 0 energy, the depolarization enhancement is of the order of a few units and increases very rapidly with the energy spread. Large reduction of polarization degree is expected in these rings
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 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)
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)
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
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.
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
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.
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...
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.
Energy Technology Data Exchange (ETDEWEB)
Mackowiak-Pawlowska, Maja
2016-12-15
The aim of the NA61/SHINE strong interaction program is to explore the phase diagram of strongly interacting matter. The main physics goals are the study of the onset of deconfinement and the search for the critical point of strongly interacting matter. These goals are pursued by performing a beam momentum (13A – 158A GeV/c) and system size (p+p, p+Pb, Be+Be, Ar+Sc, Xe+La) scan. This contribution presents results on transverse momentum and multiplicity fluctuations from the Be+Be and p+p energy scan. Also, results on two-particle correlations in pseudorapidity and azimuthal angle obtained in p+p interactions will be shown. The influence of conservation laws and resonance decays on multiplicity and chemical fluctuations of identified particles in p+p interactions will be discussed. Obtained results will be compared with data from other experiments and with model predictions.
Mackowiak-Pawlowska, Maja
2016-01-01
The aim of the NA61/SHINE strong interaction program is to explore the phase diagram of strongly interacting matter. The main physics goals are the study of the onset of deconfinement and the search for the critical point of strongly interacting matter. These goals are pursued by performing a beam momentum (13$A$ - 158$A$ GeV/c) and system size (p+p, p+Pb, Be+Be, Ar+Sc, Xe+La) scan. This contribution presents results on transverse momentum and multiplicity fluctuations from the Be+Be and p+p energy scan. Also, results on two-particle correlations in pseudorapidity and azimuthal angle obtained in p+p interactions will be shown. The influence of conservation laws and resonance decays on multiplicity and chemical fluctuations of identified particles in p+p interactions will be discussed. Obtained results will be compared with data from other experiments and with model predictions.
Zbiri, M.; Johnson, M.R.; Kearley, G.J.; Mulder, F.M.
2009-01-01
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density
Thermodynamic theory of equilibrium fluctuations
International Nuclear Information System (INIS)
Mishin, Y.
2015-01-01
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of non-equilibrium entropy, a fundamental equation of state in the entropy representation, and a fluctuation postulate describing the probability distribution of macroscopic parameters of an isolated system. Although these elements introduce a statistical component that does not exist in classical thermodynamics, the logical structure of the theory is different from that of statistical mechanics and represents an expanded version of thermodynamics. Based on this theory, we present a regular procedure for calculations of equilibrium fluctuations of extensive parameters, intensive parameters and densities in systems with any number of fluctuating parameters. The proposed fluctuation formalism is demonstrated by four applications: (1) derivation of the complete set of fluctuation relations for a simple fluid in three different ensembles; (2) fluctuations in finite-reservoir systems interpolating between the canonical and micro-canonical ensembles; (3) derivation of fluctuation relations for excess properties of grain boundaries in binary solid solutions, and (4) derivation of the grain boundary width distribution for pre-melted grain boundaries in alloys. The last two applications offer an efficient fluctuation-based approach to calculations of interface excess properties and extraction of the disjoining potential in pre-melted grain boundaries. Possible future extensions of the theory are outlined.
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
Scale-invariant curvature fluctuations from an extended semiclassical gravity
Energy Technology Data Exchange (ETDEWEB)
Pinamonti, Nicola, E-mail: pinamont@dima.unige.it, E-mail: siemssen@dima.unige.it [Dipartimento di Matematica, Università di Genova, Via Dodecaneso 35, 16146 Genova (Italy); INFN Sezione di Genova, Via Dodecaneso 33, 16146 Genova (Italy); Siemssen, Daniel, E-mail: pinamont@dima.unige.it, E-mail: siemssen@dima.unige.it [Dipartimento di Matematica, Università di Genova, Via Dodecaneso 35, 16146 Genova (Italy)
2015-02-15
We present an extension of the semiclassical Einstein equations which couple n-point correlation functions of a stochastic Einstein tensor to the n-point functions of the quantum stress-energy tensor. We apply this extension to calculate the quantum fluctuations during an inflationary period, where we take as a model a massive conformally coupled scalar field on a perturbed de Sitter space and describe how a renormalization independent, almost-scale-invariant power spectrum of the scalar metric perturbation is produced. Furthermore, we discuss how this model yields a natural basis for the calculation of non-Gaussianities of the considered metric fluctuations.
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.
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.)
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.
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)
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
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
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…
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
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...
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.)
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
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.
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...
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...
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
Moser, Elke; Grass, Dieter; Tragler, Gernot
Given the constantly raising world-wide energy demand and the accompanying increase in greenhouse gas emissions that pushes the progression of climate change, the possibly most important task in future is to find a carbon-low energy supply that finds the right balance between sustainability and energy security. For renewable energy generation, however, especially the second aspect turns out to be difficult as the supply of renewable sources underlies strong volatility. Further on, investment costs for new technologies are so high that competitiveness with conventional energy forms is hard to achieve. To address this issue, we analyze in this paper a non-autonomous optimal control model considering the optimal composition of a portfolio that consists of fossil and renewable energy and which is used to cover the energy demand of a small country. While fossil energy is assumed to be constantly available, the supply of the renewable resource fluctuates seasonally. We further on include learning effects for the renewable energy technology, which will underline the importance of considering the whole life span of such a technology for long-term energy planning decisions.
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)
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.
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
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
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
On statistical fluctuations in the dibaryon spectra
International Nuclear Information System (INIS)
Bazhanskij, I.I.; Luk'yanov, V.K.; Reznik, B.L.; Titov, A.I.
1988-01-01
The aim of this report is to show, that idea about statistical nature of dibaryon resonances corresponds to the present experimental data. Condition for cross section fluctuation occurrence is linked with value of decay width for isolated dibaryon in nucleon channel. Γ in terms of dibaryon potential quark model and q 6 → NN dibaryon decay for q 6 state with S 6 orbital symmetry and (S=I, I=0) deuteron quantum numbers are calculated as an example. np → ppπ - , dp → ppn and elastic pp-scattering are considered and distributions of cross sections and correlation functions obtained from these reactions are presented to investigate cross section fluctuations in spectra of effective masses of two-nucleon systems. Supposition about fluctuation pattern does not contradict the experiment. Curves, calculated with x l α < or approx. 0.05 partial amplitude parameter and full width of Γ < or approx. 20 MeV dibaryon resonances comply to the present experiment best. Fluctuation peculiarities -peaks in cross sections have approximately the same energy width (Γ ∼ 15-20 MeV) as the observed narrow peak in effective mass spectra of some reactions. 16 refs.; 3 figs
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.
The calculation of energy storage flywheels of fiber composites with electric energy converter
Energy Technology Data Exchange (ETDEWEB)
Canders, W R
1982-01-01
The computation and the design of energy storage flywheels with electromechanical energy converters are considered in the present study. The most important stress parameters for flywheels of unidirectional laminate are determined, and criteria for the dimensioning of the flywheel are presented, taking into account centrifugal and compressive stresses. The required high speed of the flywheel is the dominating factor, which has to be considered also in the design of the driving engine for the storage device. The computation of the design characteristics of an outside-rotor motor with permanent-magnet excitation as an integral component of the storage device is discussed. The significance of the obtained results is illustrated with the aid of design examples and an application example in the area of vehicular technology.
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)
2016-12-01
began with. There are multiple methods to accomplish this process, from the standard V- models to complex waterfall methods, but ultimately each...required data and data sources. The team conducted stakeholder analysis and functional decomposition of the requisite model before constructing its...decomposition of the requisite model before constructing its additional module to the tool. This study shows the viability of waste-to-energy technologies to
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.
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.
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
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.
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
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)
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.
Universal mesoscopic conductance fluctuations
International Nuclear Information System (INIS)
Evangelou, S.N.
1992-01-01
The theory of conductance fluctuations in disordered metallic systems with size large compared to the mean free path of the electron but small compared to localization length is considered. It is demonstrates that fluctuations have an universal character and are due to repulsion between levels and spectral rigidity. The basic fluctuation measures for the energy spectrum in the mesoscopic regime of disordered systems are consistent with the Gaussian random matrix ensemble predictions. Although our disordered electron random matrix ensemble does not belong to the Gaussian ensemble the two ensembles turn out to be essentially similar. The level repulsion and the spectral rigidity found in nuclear spectra should also be observed in the metallic regime of Anderson localization. 7 refs. (orig.)
Vacuum fluctuations of the supersymmetric field in curved background
International Nuclear Information System (INIS)
Bilić, Neven; Domazet, Silvije; Guberina, Branko
2012-01-01
We study a supersymmetric model in curved background spacetime. We calculate the effective action and the vacuum expectation value of the energy momentum tensor using a covariant regularization procedure. A soft supersymmetry breaking induces a nonzero contribution to the vacuum energy density and pressure. Assuming the presence of a cosmic fluid in addition to the vacuum fluctuations of the supersymmetric field an effective equation of state is derived in a self-consistent approach at one loop order. The net effect of the vacuum fluctuations of the supersymmetric fields in the leading adiabatic order is a renormalization of the Newton and cosmological constants.
Vacuum fluctuations of the supersymmetric field in curved background
Energy Technology Data Exchange (ETDEWEB)
Bilic, Neven, E-mail: bilic@thphys.irb.hr [Rudjer Boskovic Institute, POB 180, HR-10002 Zagreb (Croatia); Domazet, Silvije, E-mail: sdomazet@irb.hr [Rudjer Boskovic Institute, POB 180, HR-10002 Zagreb (Croatia); Guberina, Branko, E-mail: guberina@thphys.irb.hr [Rudjer Boskovic Institute, POB 180, HR-10002 Zagreb (Croatia)
2012-01-16
We study a supersymmetric model in curved background spacetime. We calculate the effective action and the vacuum expectation value of the energy momentum tensor using a covariant regularization procedure. A soft supersymmetry breaking induces a nonzero contribution to the vacuum energy density and pressure. Assuming the presence of a cosmic fluid in addition to the vacuum fluctuations of the supersymmetric field an effective equation of state is derived in a self-consistent approach at one loop order. The net effect of the vacuum fluctuations of the supersymmetric fields in the leading adiabatic order is a renormalization of the Newton and cosmological constants.
Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; Aggarwal, M. M.; Ahammed, Z.; Alekseev, I.; Alford, J.; Aparin, A.; Arkhipkin, D.; Aschenauer, E. C.; Averichev, G. S.; Banerjee, A.; Bellwied, R.; Bhasin, A.; Bhati, A. K.; Bhattarai, P.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Bordyuzhin, I. G.; Bouchet, J.; Brandin, A. V.; Bunzarov, I.; Burton, T. P.; Butterworth, J.; Caines, H.; S'anchez, M. Calder'on de la Barca; campbell, J. M.; Cebra, D.; Cervantes, M. C.; Chakaberia, I.; Chaloupka, P.; Chang, Z.; Chattopadhyay, S.; Chen, X.; Chen, J. H.; Cheng, J.; Cherney, M.; Christie, W.; Codrington, M. J. M.; Contin, G.; Crawford, H. J.; Das, S.; De Silva, L. C.; Debbe, R. R.; Dedovich, T. G.; Deng, J.; Derevschikov, A. A.; di Ruzza, B.; Didenko, L.; Dilks, C.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Du, C. M.; Dunkelberger, L. E.; Dunlop, J. C.; Efimov, L. G.; Engelage, J.; Eppley, G.; Esha, R.; Evdokimov, O.; Eyser, O.; Fatemi, R.; Fazio, S.; Federic, P.; Fedorisin, J.; Feng, Filip, P.; Fisyak, Y.; Flores, C. E.; Fulek, L.; Gagliardi, C. A.; Garand, D.; Geurts, F.; Gibson, A.; Girard, M.; Greiner, L.; Grosnick, D.; Gunarathne, D. S.; Guo, Y.; Gupta, A.; Gupta, S.; Guryn, W.; Hamad, A.; Hamed, A.; Haque, R.; Harris, J. W.; He, L.; Heppelmann, S.; Hirsch, A.; Hoffmann, G. W.; Hofman, D. J.; Horvat, S.; Huang, H. Z.; Huang, B.; Huang, X.; Huck, P.; Humanic, T. J.; Igo, G.; Jacobs, W. W.; Jang, H.; Judd, E. G.; Kabana, S.; Kalinkin, D.; Kang, K.; Kauder, K.; Ke, H. W.; Keane, D.; Kechechyan, A.; Khan, Z. H.; Kikola, D. P.; Kisel, I.; Kisiel, A.; Klein, S. R.; Koetke, D. D.; Kollegger, T.; Kosarzewski, L. K.; Kotchenda, L.; Kraishan, A. F.; Kravtsov, P.; Krueger, K.; Kulakov, I.; Kumar, L.; Kycia, R. A.; Lamont, M. A. C.; Landgraf, J. M.; Landry, K. D.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, J. H.; Li, W.; Li, Z. M.; Li, C.; Li, Y.; Li, X.; Li, X.; Lisa, M. A.; Liu, F.; Ljubicic, T.; Llope, W. J.; Lomnitz, M.; Longacre, R. S.; Luo, X.; Ma, L.; Ma, R.; Ma, G. L.; Ma, Y. G.; Magdy, N.; Majka, R.; Manion, A.; Margetis, S.; Markert, C.; Masui, H.; Matis, H. S.; McDonald, D.; Meehan, K.; Minaev, N. G.; Mioduszewski, S.; Mohanty, B.; Mondal, M. M.; Morozov, D. A.; Mustafa, M. K.; Nandi, B. K.; Nasim, Md.; Nayak, T. K.; Nigmatkulov, G.; Nogach, L. V.; Noh, S. Y.; Novak, J.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Oh, K.; Okorokov, V.; Olvitt, D. L.; Page, B. S.; Pan, Y. X.; Pandit, Y.; Panebratsev, Y.; Pawlak, T.; Pawlik, B.; Pei, H.; Perkins, C.; Peterson, A.; Pile, P.; Planinic, M.; Pluta, J.; Poljak, N.; Poniatowska, K.; Porter, J.; Poskanzer, A. M.; Pruthi, N. K.; Putschke, J.; Qiu, H.; Quintero, A.; Ramachandran, S.; Raniwala, S.; Raniwala, R.; Ray, R. L.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Roy, A.; Ruan, L.; Rusnak, J.; Rusnakova, O.; Sahoo, N. R.; Sahu, P. K.; Sakrejda, I.; Salur, S.; Sandacz, A.; Sandweiss, J.; Sarkar, A.; Schambach, J.; Scharenberg, R. P.; Schmah, A. M.; Schmidke, W. B.; Schmitz, N.; Seger, J.; Seyboth, P.; Shah, N.; Shahaliev, E.; Shanmuganathan, P. V.; Shao, M.; Sharma, M. K.; Sharma, B.; Shen, W. Q.; Shi, S. S.; Shou, Q. Y.; Sichtermann, E. P.; Sikora, R.; Simko, M.; Skoby, M. J.; Smirnov, D.; Smirnov, N.; Solanki, D.; Song, L.; Sorensen, P.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Stock, R.; Strikhanov, M.; Stringfellow, B.; Sumbera, M.; Summa, B. J.; Sun, Z.; Sun, Y.; Sun, X. M.; Sun, X.; Surrow, B.; Svirida, D. N.; Szelezniak, M. A.; Takahashi, J.; Tang, A. H.; Tang, Z.; Tarnowsky, T.; Tawfik, A. N.; Thomas, J. H.; Tian, J.; Timmins, A. R.; Tlusty, D.; Tokarev, M.; Trentalange, S.; Tribble, R. E.; Tribedy, P.; Tripathy, S. K.; Trzeciak, B. A.; Tsai, O. D.; Ullrich, T.; Underwood, D. G.; Upsal, I.; Van Buren, G.; van Nieuwenhuizen, G.; Vandenbroucke, M.; Varma, R.; Vasiliev, A. N.; Vertesi, R.; Videbæk, F.; Viyogi, Y. P.; Vokal, S.; Voloshin, S. A.; Vossen, A.; Wang, Y.; Wang, F.; Wang, J. S.; Wang, H.; Wang, G.; Wang, Y.; Webb, J. C.; Webb, G.; Wen, L.; Westfall, G. D.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y. F.; Xiao, Z.; Xie, W.; Xin, K.; Xu, N.; Xu, H.; Xu, Y. F.; Xu, Q. H.; Xu, Z.; Yang, Y.; Yang, S.; Yang, C.; Yang, Y.; Yang, Q.; Ye, Z.; Yepes, P.; Yi, L.; Yip, K.; Yoo, I.-K.; Yu, N.; Zbroszczyk, H.; Zha, W.; Zhang, J.; Zhang, Y.; Zhang, S.; Zhang, X. P.; Zhang, J. B.; Zhang, J. L.; Zhang, Z.; Zhao, F.; Zhao, J.; Zhong, C.; Zhu, X.; Zoulkarneeva, Y.; Zyzak, M.; STAR Collaboration
2015-08-01
A search for the quantum chromodynamics (QCD) critical point was performed by the STAR experiment at the BNL Relativistic Heavy Ion Collider, using dynamical fluctuations of unlike particle pairs. Heavy ion collisions were studied over a large range of collision energies with homogeneous acceptance and excellent particle identification, covering a significant range in the QCD phase diagram where a critical point may be located. Dynamical K π , p π , and K p fluctuations as measured by the STAR experiment in central 0-5% Au + Au collisions from center-of-mass collision energies √{sN N}=7.7 to 200 GeV are presented. The observable νdyn was used to quantify the magnitude of the dynamical fluctuations in event-by-event measurements of the K π , p π , and K p pairs. The energy dependences of these fluctuations from central 0-5% Au + Au collisions all demonstrate a smooth evolution with collision energy.
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
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.
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.
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.
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
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.
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)
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.
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.
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
International Nuclear Information System (INIS)
El Naschie, M.S.
2003-01-01
The paper is a rather informal introduction to the concepts and results of the E-infinity Cantorian theory of quantum physics. The fundamental tools of complexity theory and non-linear dynamics (Hausdorff dimensions, fat fractals, etc.) are used to give what we think to be a new interpretation of high energy physics and to determine the corresponding mass-spectrum. Particular attention is paid to the role played by the VAK, KAM theorem, Arnold diffusion, Newhaus sinks and knot theory in determining the stability of an elementary 'particle-wave' which emerges in self-organizatory manner out of sizzling vacuum fluctuation
Energy Technology Data Exchange (ETDEWEB)
Kirby, B.; King, J.; Milligan, M.
2012-06-01
The anticipated increase in variable generation in the Western Interconnection over the next several years has raised concerns about how to maintain system balance, especially in smaller Balancing Authority Areas (BAAs). Given renewable portfolio standards in the West, it is possible that more than 50 gigawatts of wind capacity will be installed by 2020. Significant quantities of solar generation are likely to be added as well. The consequent increase in variability and uncertainty that must be managed by the conventional generation fleet and responsive loads has resulted in a proposal for an Energy Imbalance Market (EIM). This paper extends prior work to estimate the reserve requirements for regulation, spinning, and non-spinning reserves with and without the EIM. We also discuss alternative approaches to allocating reserve requirements and show that some apparently attractive allocation methods have undesired consequences.
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.
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...
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
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...
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.
Nonequilibrium fluctuations in a resistor.
Garnier, N; Ciliberto, S
2005-06-01
In small systems where relevant energies are comparable to thermal agitation, fluctuations are of the order of average values. In systems in thermodynamical equilibrium, the variance of these fluctuations can be related to the dissipation constant in the system, exploiting the fluctuation-dissipation theorem. In nonequilibrium steady systems, fluctuations theorems (FT) additionally describe symmetry properties of the probability density functions (PDFs) of the fluctuations of injected and dissipated energies. We experimentally probe a model system: an electrical dipole driven out of equilibrium by a small constant current I, and show that FT are experimentally accessible and valid. Furthermore, we stress that FT can be used to measure the dissipated power P = R I2 in the system by just studying the PDFs' symmetries.
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.
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.
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)
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.)
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
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
Mesoscale wind fluctuations over Danish waters
Energy Technology Data Exchange (ETDEWEB)
Vincent, C.L.
2010-12-15
mesoscale fluctuations in a mesoscale model is then examined using the weather research and forecasting (WRF) model. A set of case studies demonstrate that realistic hour-scale wind fluctuations and open cellular convection patterns develop in WRF simulations with 2 km horizontal grid spacing. The atmospheric conditions during one of the case studies are then used to initialise a simplified version of the model that has no large scale weather forcing, topography or surface inhomogeneties. Using the simplified model, the sensitivity of the modelled open cellular convection to choices in model setup and to aspects of the environmental forcing are tested. Finally, the cell-scale kinetic energy budget of the modelled cells is calculated, and it is shown that the buoyancy and pressure balance terms are important for cell maintenance. It is explained that the representation of mesoscale convection in a mesoscale model is not only important to end users such as wind farm operators, but to the treatment of energy transport within the boundary layer. (Author)
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
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.
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.
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
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.
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
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
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.
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.
Kanchan Mudgil; Deepali Kamthania
2013-01-01
This paper evaluates the energy payback time (EPBT) of building integrated photovoltaic thermal (BISPVT) system for Srinagar, India. Three different photovoltaic (PV) modules namely mono crystalline silicon (m-Si), poly crystalline silicon (p-Si), and amorphous silicon (a-Si) have been considered for calculation of EPBT. It is found that, the EPBT is lowest in m-Si. Hence, integration of m-Si PV modules on the roof of a room is economical.
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
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.
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.
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
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
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
International Nuclear Information System (INIS)
Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro
2001-01-01
Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within ±10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the 92 Mo(n, 2n) 91g Mo reaction in FENDL, and lack of activation cross section data, e.g., the 138 Ba(n, 2n) 137m Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)
Energy Technology Data Exchange (ETDEWEB)
Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
2001-01-01
Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within {+-}10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the {sup 92}Mo(n, 2n){sup 91g}Mo reaction in FENDL, and lack of activation cross section data, e.g., the {sup 138}Ba(n, 2n){sup 137m}Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)
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).
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)
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
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.
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
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
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+)
Boll, Torben
2012-10-01
In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.
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.)
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)
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...
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.
Statistical fluctuations in heavy-charged-particle tracks
International Nuclear Information System (INIS)
Hamm, R.N.; Turner, J.E.; Wright, H.A.
1985-01-01
We present the results of the following Monte Carlo track-segment calculations for protons with energies of 1, 2, 5, and 10 MeV in liquid water: (1) radial dose around a long segment of a proton track; (2) energy-loss straggling distributions for protons of different energies in 1 μm of water; (3) the distribution in the average absorbed dose around track segments of various lengths; (4) the relative standard deviations in these distributions as functions of the length of the track segments. Calculations such as those presented here are useful for studying track phenomena on a microdosimetric scale, where statistical fluctuations are substantial
Conserved number fluctuations in a hadron resonance gas model
International Nuclear Information System (INIS)
Garg, P.; Mishra, D.K.; Netrakanti, P.K.; Mohanty, B.; Mohanty, A.K.; Singh, B.K.; Xu, N.
2013-01-01
Net-baryon, net-charge and net-strangeness number fluctuations in high energy heavy-ion collisions are discussed within the framework of a hadron resonance gas (HRG) model. Ratios of the conserved number susceptibilities calculated in HRG are being compared to the corresponding experimental measurements to extract information about the freeze-out condition and the phase structure of systems with strong interactions. We emphasize the importance of considering the actual experimental acceptances in terms of kinematics (pseudorapidity (η) and transverse momentum (p T )), the detected charge state, effect of collective motion of particles in the system and the resonance decay contributions before comparisons are made to the theoretical calculations. In this work, based on HRG model, we report that the net-baryon number fluctuations are least affected by experimental acceptances compared to the net-charge and net-strangeness number fluctuations
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)
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
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
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
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)
Energy Technology Data Exchange (ETDEWEB)
Boes, Roderick H.
2011-07-01
This book shows that matter and consciousness are intertwined and mutually produce. Quantum vacuum fluctuations ensure that the latent energy of each event is present as zero-point energy simultaneously at all points of the cosmos.
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
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.
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
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.
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)
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.
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...
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.
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)
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)
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.
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.)
Dissipation and fluctuations in nucleus-nucleus collisions
International Nuclear Information System (INIS)
Feldmeier, H.; Spangenberger, H.; Beck, F.
1984-01-01
A model of dissipation and fluctuations in low energy heavy ion reactions which is based on known macroscopic properties of nuclei, and contains otherwise no adjustable parameters, is presented. The general formulation can serve as a starting point for a more refined treatment of the coupling between macroscopic and microscopic variables. The calculated Wilczynski diagram for the reaction 136 Xe + 209 Bi at E/sub lab/ = 1422 MeV in comparison to experimental results is given. Only a qualitative comparison is possible since the present calculation does not allow for deformations in the exit channel, and consequently cannot lead to energy losses below the Coulomb barrier. The size of the fluctuations, however, is represented in a quite satisfactory way, even in the region of small energy losses
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.
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)
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.