Landfill Gas Energy Benefits Calculator
This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.
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
Getov, Ivan; Petukh, Marharyta; Alexov, Emil
2016-04-07
Folding free energy is an important biophysical characteristic of proteins that reflects the overall stability of the 3D structure of macromolecules. Changes in the amino acid sequence, naturally occurring or made in vitro, may affect the stability of the corresponding protein and thus could be associated with disease. Several approaches that predict the changes of the folding free energy caused by mutations have been proposed, but there is no method that is clearly superior to the others. The optimal goal is not only to accurately predict the folding free energy changes, but also to characterize the structural changes induced by mutations and the physical nature of the predicted folding free energy changes. Here we report a new method to predict the Single Amino Acid Folding free Energy Changes (SAAFEC) based on a knowledge-modified Molecular Mechanics Poisson-Boltzmann (MM/PBSA) approach. The method is comprised of two main components: a MM/PBSA component and a set of knowledge based terms delivered from a statistical study of the biophysical characteristics of proteins. The predictor utilizes a multiple linear regression model with weighted coefficients of various terms optimized against a set of experimental data. The aforementioned approach yields a correlation coefficient of 0.65 when benchmarked against 983 cases from 42 proteins in the ProTherm database. the webserver can be accessed via http://compbio.clemson.edu/SAAFEC/.
Theory of Single Point Incremental Forming
DEFF Research Database (Denmark)
Martins, P.A.F.; Bay, Niels; Skjødt, Martin
2008-01-01
This paper presents a closed-form theoretical analysis modelling the fundamentals of single point incremental forming and explaining the experimental and numerical results available in the literature for the past couple of years. The model is based on membrane analysis with bi-directional in-plan......-plane contact friction and is focused on the extreme modes of deformation that are likely to be found in single point incremental forming processes. The overall investigation is supported by experimental work performed by the authors and data retrieved from the literature.......This paper presents a closed-form theoretical analysis modelling the fundamentals of single point incremental forming and explaining the experimental and numerical results available in the literature for the past couple of years. The model is based on membrane analysis with bi-directional in...
Finding a single point of truth
Energy Technology Data Exchange (ETDEWEB)
Sokolov, S.; Thijssen, H. [Autodesk Inc, Toronto, ON (Canada); Laslo, D.; Martin, J. [Autodesk Inc., San Rafael, CA (United States)
2010-07-01
Electric utilities collect large volumes of data at every level of their business, including SCADA, Smart Metering and Smart Grid initiatives, LIDAR and other 3D imagery surveys. Different types of database systems are used to store the information, rendering data flow within the utility business process extremely complicated. The industry trend has been to endure redundancy of data input and maintenance of multiple copies of the same data across different solution data sets. Efforts have been made to improve the situation with point to point interfaces, but with the tools and solutions available today, a single point of truth can be achieved. Consolidated and validated data can be published into a data warehouse at the right point in the process, making the information available to all other enterprise systems and solutions. This paper explained how the single point of truth spatial data warehouse and process automation services can be configured to streamline the flow of data within the utility business process using the initiate-plan-execute-close (IPEC) utility workflow model. The paper first discussed geospatial challenges faced by utilities and then presented the approach and technology aspects. It was concluded that adoption of systems and solutions that can function with and be controlled by the IPEC workflow can provide significant improvement for utility operations, particularly if those systems are coupled with the spatial data warehouse that reflects a single point of truth. 6 refs., 3 figs.
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
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.
Program computes single-point failures in critical system designs
Brown, W. R.
1967-01-01
Computer program analyzes the designs of critical systems that will either prove the design is free of single-point failures or detect each member of the population of single-point failures inherent in a system design. This program should find application in the checkout of redundant circuits and digital systems.
Creating Helical Tool Paths for Single Point Incremental Forming
DEFF Research Database (Denmark)
Skjødt, Martin; Hancock, Michael H.; Bay, Niels
2007-01-01
Single point incremental forming (SPIF) is a relatively new sheet forming process. A sheet is clamped in a rig and formed incrementally using a rotating single point tool in the form of a rod with a spherical end. The process is often performed on a CNC milling machine and the tool movement...
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.
Intermittent single point machining of brittle materials
Energy Technology Data Exchange (ETDEWEB)
Marsh, E
1999-12-07
wear and excellent surface finish. With longer track lengths, the tool forces (and presumably tool wear) begin a roughly linear increase as surface finish steadily worsens. No catastrophic tool failures were observed, only slow changes as the track length increases. Interestingly, the specific cutting energy did not remain constant with depth of cut, suggesting that there are significant friction forces in the cutting of silicon. This finding supports published results emphasizing the importance of a large clearance angle on the tool and hints that fairly aggressive cuts may be the most efficient way to remove material. That is, tool life may turn out to scale with track length, not volume indicating that machining parameters for silicon should be chosen to minimize track length by taking heavier cuts.
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
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
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
Directory of Open Access Journals (Sweden)
Lei Jia
Full Text Available Thermostability issue of protein point mutations is a common occurrence in protein engineering. An application which predicts the thermostability of mutants can be helpful for guiding decision making process in protein design via mutagenesis. An in silico point mutation scanning method is frequently used to find "hot spots" in proteins for focused mutagenesis. ProTherm (http://gibk26.bio.kyutech.ac.jp/jouhou/Protherm/protherm.html is a public database that consists of thousands of protein mutants' experimentally measured thermostability. Two data sets based on two differently measured thermostability properties of protein single point mutations, namely the unfolding free energy change (ddG and melting temperature change (dTm were obtained from this database. Folding free energy change calculation from Rosetta, structural information of the point mutations as well as amino acid physical properties were obtained for building thermostability prediction models with informatics modeling tools. Five supervised machine learning methods (support vector machine, random forests, artificial neural network, naïve Bayes classifier, K nearest neighbor and partial least squares regression are used for building the prediction models. Binary and ternary classifications as well as regression models were built and evaluated. Data set redundancy and balancing, the reverse mutations technique, feature selection, and comparison to other published methods were discussed. Rosetta calculated folding free energy change ranked as the most influential features in all prediction models. Other descriptors also made significant contributions to increasing the accuracy of the prediction models.
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)
Single-point incremental forming and formability-failure diagrams
DEFF Research Database (Denmark)
Silva, M.B.; Skjødt, Martin; Atkins, A.G.
2008-01-01
In a recent work [1], the authors constructed a closed-form analytical model that is capable of dealing with the fundamentals of single point incremental forming and explaining the experimental and numerical results published in the literature over the past couple of years. The model is based...... of deformation that are commonly found in general single point incremental forming processes; and (ii) to investigate the formability limits of SPIF in terms of ductile damage mechanics and the question of whether necking does, or does not, precede fracture. Experimentation by the authors together with data...
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
Revisiting the fundamentals of single point incremental forming by
DEFF Research Database (Denmark)
Silva, Beatriz; Skjødt, Martin; Martins, Paulo A.F.
2008-01-01
Knowledge of the physics behind the fracture of material at the transition between the inclined wall and the corner radius of the sheet is of great importance for understanding the fundamentals of single point incremental forming (SPIF). How the material fractures, what is the state of strain...
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.
A numerical analysis on forming limits during spiral and concentric single point incremental forming
Gipiela, M. L.; Amauri, V.; Nikhare, C.; Marcondes, P. V. P.
2017-01-01
Sheet metal forming is one of the major manufacturing industries, which are building numerous parts for aerospace, automotive and medical industry. Due to the high demand in vehicle industry and environmental regulations on less fuel consumption on other hand, researchers are innovating new methods to build these parts with energy efficient sheet metal forming process instead of conventionally used punch and die to form the parts to achieve the lightweight parts. One of the most recognized manufacturing process in this category is Single Point Incremental Forming (SPIF). SPIF is the die-less sheet metal forming process in which the single point tool incrementally forces any single point of sheet metal at any process time to plastic deformation zone. In the present work, finite element method (FEM) is applied to analyze the forming limits of high strength low alloy steel formed by single point incremental forming (SPIF) by spiral and concentric tool path. SPIF numerical simulations were model with 24 and 29 mm cup depth, and the results were compare with Nakajima results obtained by experiments and FEM. It was found that the cup formed with Nakajima tool failed at 24 mm while cups formed by SPIF surpassed the limit for both depths with both profiles. It was also notice that the strain achieved in concentric profile are lower than that in spiral profile.
Laser-induced single point nanowelding of silver nanowires
International Nuclear Information System (INIS)
Dai, Shuowei; Li, Qiang; Liu, Guoping; Yang, Hangbo; Yang, Yuanqing; Zhao, Ding; Wang, Wei; Qiu, Min
2016-01-01
Nanowelding of nanomaterials opens up an emerging set of applications in transparent conductors, thin-film solar cells, nanocatalysis, cancer therapy, and nanoscale patterning. Single point nanowelding (SPNW) is highly demanded for building complex nanostructures. In this letter, the precise control of SPNW of silver nanowires is explored in depth, where the nanowelding is laser-induced through the plasmonic resonance enhanced photothermal effect. It is shown that the illumination position is a critical factor for the nanowelding process. As an example of performance enhancement, output at wire end can be increased by 65% after welding for a plasmonic nanocoupler. Thus, single point nanowelding technique shows great potentials for high-performance electronic and photonic devices based on nanowires, such as nanoelectronic circuits and plasmonic nanodevices.
Laser-induced single point nanowelding of silver nanowires
Energy Technology Data Exchange (ETDEWEB)
Dai, Shuowei; Li, Qiang, E-mail: qiangli@zju.edu.cn; Liu, Guoping; Yang, Hangbo; Yang, Yuanqing; Zhao, Ding; Wang, Wei; Qiu, Min, E-mail: minqiu@zju.edu.cn [State Key Laboratory of Modern Optical Instrumentation, College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027 (China)
2016-03-21
Nanowelding of nanomaterials opens up an emerging set of applications in transparent conductors, thin-film solar cells, nanocatalysis, cancer therapy, and nanoscale patterning. Single point nanowelding (SPNW) is highly demanded for building complex nanostructures. In this letter, the precise control of SPNW of silver nanowires is explored in depth, where the nanowelding is laser-induced through the plasmonic resonance enhanced photothermal effect. It is shown that the illumination position is a critical factor for the nanowelding process. As an example of performance enhancement, output at wire end can be increased by 65% after welding for a plasmonic nanocoupler. Thus, single point nanowelding technique shows great potentials for high-performance electronic and photonic devices based on nanowires, such as nanoelectronic circuits and plasmonic nanodevices.
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...
Analysis on Single Point Vulnerabilities of Plant Control System
International Nuclear Information System (INIS)
Chi, Moon Goo; Lee, Eun Chan; Bae, Yeon Kyoung
2011-01-01
The Plant Control System (PCS) is a system that controls pumps, valves, dampers, etc. in nuclear power plants with an OPR-1000 design. When there is a failure or spurious actuation of the critical components in the PCS, it can result in unexpected plant trips or transients. From this viewpoint, single point vulnerabilities are evaluated in detail using failure mode effect analyses (FMEA) and fault tree analyses (FTA). This evaluation demonstrates that the PCS has many vulnerable components and the analysis results are provided for OPR-1000 plants for reliability improvements that can reduce their vulnerabilities
Analysis on Single Point Vulnerabilities of Plant Control System
Energy Technology Data Exchange (ETDEWEB)
Chi, Moon Goo; Lee, Eun Chan; Bae, Yeon Kyoung [Korea Hydro and Nuclear Power Co., Daejeon (Korea, Republic of)
2011-08-15
The Plant Control System (PCS) is a system that controls pumps, valves, dampers, etc. in nuclear power plants with an OPR-1000 design. When there is a failure or spurious actuation of the critical components in the PCS, it can result in unexpected plant trips or transients. From this viewpoint, single point vulnerabilities are evaluated in detail using failure mode effect analyses (FMEA) and fault tree analyses (FTA). This evaluation demonstrates that the PCS has many vulnerable components and the analysis results are provided for OPR-1000 plants for reliability improvements that can reduce their vulnerabilities.
Failure mechanisms in single-point incremental forming of metals
DEFF Research Database (Denmark)
Silva, Maria B.; Nielsen, Peter Søe; Bay, Niels
2011-01-01
The last years saw the development of two different views on how failure develops in single-point incremental forming (SPIF). Today, researchers are split between those claiming that fracture is always preceded by necking and those considering that fracture occurs with suppression of necking. Each...... on formability limits and development of fracture. The unified view conciliates the aforementioned different explanations on the role of necking in fracture and is consistent with the experimental observations that have been reported in the past years. The work is performed on aluminium AA1050-H111 sheets...
Single Point Incremental Forming using a Dummy Sheet
DEFF Research Database (Denmark)
Skjødt, Martin; Silva, Beatriz; Bay, Niels
2007-01-01
A new version of single point incremental forming (SPIF) is presented. This version includes a dummy sheet on top of the work piece, thus forming two sheets instead of one. The dummy sheet, which is in contact with the rotating tool pin, is discarded after forming. The new set-up influences....... The possible influence of friction between the two sheets is furthermore investigated. The results show that the use of a dummy sheet reduces wear of the work piece to almost zero, but also causes a decrease in formability. Bulging of the planar sides of the pyramid is reduced and surface roughness...
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.
Securing Single Points of Compromise (SPoC)
Energy Technology Data Exchange (ETDEWEB)
Belangia, David Warren [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2015-06-25
Securing the Single Points of Compromise that provide central services to the institution’s environment is paramount to success when trying to protect the business. (Fisk, 2014) Time Based Security mandates protection (erecting and ensuring effective controls) that last longer than the time to detect and react to a compromise. When enterprise protections fail, providing additional layered controls for these central services provides more time to detect and react. While guidance is readily available for securing the individual critical asset, protecting these assets as a group is not often discussed. Using best business practices to protect these resources as individual assets while leveraging holistic defenses for the group increases the opportunity to maximize protection time, allowing detection and reaction time for the SPoCs that is commensurate with the inherent risk of these centralized services.
Single point incremental forming: Formability of PC sheets
Formisano, A.; Boccarusso, L.; Carrino, L.; Lambiase, F.; Minutolo, F. Memola Capece
2018-05-01
Recent research on Single Point Incremental Forming of polymers has slightly covered the possibility of expanding the materials capability window of this flexible forming process beyond metals, by demonstrating the workability of thermoplastic polymers at room temperature. Given the different behaviour of polymers compared to metals, different aspects need to be deepened to better understand the behaviour of these materials when incrementally formed. Thus, the aim of the work is to investigate the formability of incrementally formed polycarbonate thin sheets. To this end, an experimental investigation at room temperature was conducted involving formability tests; varying wall angle cone and pyramid frusta were manufactured by processing polycarbonate sheets with different thicknesses and using tools with different diameters, in order to draw conclusions on the formability of polymer sheets through the evaluation of the forming angles and the observation of the failure mechanisms.
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
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
Single Point Vulnerability Analysis of Automatic Seismic Trip System
Energy Technology Data Exchange (ETDEWEB)
Oh, Seo Bin; Chung, Soon Il; Lee, Yong Suk [FNC Technology Co., Yongin (Korea, Republic of); Choi, Byung Pil [KHNP CRI, Daejeon (Korea, Republic of)
2016-10-15
Single Point Vulnerability (SPV) analysis is a process used to identify individual equipment whose failure alone will result in a reactor trip, turbine generator failure, or power reduction of more than 50%. Automatic Seismic Trip System (ASTS) is a newly installed system to ensure the safety of plant when earthquake occurs. Since this system directly shuts down the reactor, the failure or malfunction of its system component can cause a reactor trip more frequently than other systems. Therefore, an SPV analysis of ASTS is necessary to maintain its essential performance. To analyze SPV for ASTS, failure mode and effect analysis (FMEA) and fault tree analysis (FTA) was performed. In this study, FMEA and FTA methods were performed to select SPV equipment of ASTS. D/O, D/I, A/I card, seismic sensor, and trip relay had an effect on the reactor trip but their single failure will not cause reactor trip. In conclusion, ASTS is excluded as SPV. These results can be utilized as the basis data for ways to enhance facility reliability such as design modification and improvement of preventive maintenance procedure.
Single Point Vulnerability Analysis of Automatic Seismic Trip System
International Nuclear Information System (INIS)
Oh, Seo Bin; Chung, Soon Il; Lee, Yong Suk; Choi, Byung Pil
2016-01-01
Single Point Vulnerability (SPV) analysis is a process used to identify individual equipment whose failure alone will result in a reactor trip, turbine generator failure, or power reduction of more than 50%. Automatic Seismic Trip System (ASTS) is a newly installed system to ensure the safety of plant when earthquake occurs. Since this system directly shuts down the reactor, the failure or malfunction of its system component can cause a reactor trip more frequently than other systems. Therefore, an SPV analysis of ASTS is necessary to maintain its essential performance. To analyze SPV for ASTS, failure mode and effect analysis (FMEA) and fault tree analysis (FTA) was performed. In this study, FMEA and FTA methods were performed to select SPV equipment of ASTS. D/O, D/I, A/I card, seismic sensor, and trip relay had an effect on the reactor trip but their single failure will not cause reactor trip. In conclusion, ASTS is excluded as SPV. These results can be utilized as the basis data for ways to enhance facility reliability such as design modification and improvement of preventive maintenance procedure
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.
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
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
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
Lawton, R. M.
1976-01-01
An analysis of magnetic fields in the Orbiter Payload Bay resulting from the present grounding configuration (structure return) was presented and the amount of improvement that would result from installing wire returns for the three dc power buses was determined. Ac and dc magnetic fields at five points in a cross-section of the bay are calculated for both grounding configurations. Y and Z components of the field at each point are derived in terms of a constant coefficient and the current amplitude of each bus. The dc loads assumed are 100 Amperes for each bus. The ac noise current used is a spectrum 6 db higher than the Orbiter equipment limit for narrowband conducted emissions. It was concluded that installing return wiring to provide a single point ground for the dc Buses in the Payload Bay would reduce the ac and dc magnetic field intensity by approximately 30 db.
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)
Olivares-Quiroz, L
2016-07-01
A coarse-grained statistical mechanics-based model for ideal heteropolymer proteinogenic chains of non-interacting residues is presented in terms of the size K of the chain and the set of helical propensities [Formula: see text] associated with each residue j along the chain. For this model, we provide an algorithm to compute the degeneracy tensor [Formula: see text] associated with energy level [Formula: see text] where [Formula: see text] is the number of residues with a native contact in a given conformation. From these results, we calculate the equilibrium partition function [Formula: see text] and characteristic temperature [Formula: see text] at which a transition from a low to a high entropy states is observed. The formalism is applied to analyze the effect on characteristic temperatures [Formula: see text] of single-point mutations and deletions of specific amino acids [Formula: see text] along the chain. Two probe systems are considered. First, we address the case of a random heteropolymer of size K and given helical propensities [Formula: see text] on a conformational phase space. Second, we focus our attention to a particular set of neuropentapeptides, [Met-5] and [Leu-5] enkephalins whose thermodynamic stability is a key feature on their coupling to [Formula: see text] and [Formula: see text] receptors and the triggering of biochemical responses.
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)
Influence of Ephemeris Error on GPS Single Point Positioning Accuracy
Lihua, Ma; Wang, Meng
2013-09-01
The Global Positioning System (GPS) user makes use of the navigation message transmitted from GPS satellites to achieve its location. Because the receiver uses the satellite's location in position calculations, an ephemeris error, a difference between the expected and actual orbital position of a GPS satellite, reduces user accuracy. The influence extent is decided by the precision of broadcast ephemeris from the control station upload. Simulation analysis with the Yuma almanac show that maximum positioning error exists in the case where the ephemeris error is along the line-of-sight (LOS) direction. Meanwhile, the error is dependent on the relationship between the observer and spatial constellation at some time period.
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...
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
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)
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
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
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.)
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....
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.
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
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.
International Nuclear Information System (INIS)
Spinner, Neil S.; Love, Corey T.; Rose-Pehrsson, Susan L.; Tuttle, Steven G.
2015-01-01
Highlights: • Single-point impedance diagnostic technique demonstrated for lithium-ion batteries • Correlation between imaginary impedance and internal temperature determined • Instantaneous monitoring of commercial lithium-ion battery internal temperature • Expanded temperature range from −10°C up to 95°C • Non-invasive method useful for practical temperature monitoring of commercial cells - Abstract: Instantaneous internal temperature monitoring of a commercial 18650 LiCoO 2 lithium-ion battery was performed using a single-point EIS measurement. A correlation between the imaginary impedance, –Z imag , and internal temperature at 300 Hz was developed that was independent of the battery’s state of charge. An Arrhenius-type dependence was applied, and the activation energy for SEI ionic conductivity was found to be 0.13 eV. Two separate temperature-time experiments were conducted with different sequences of temperature, and single-point impedance tests at 300 Hz were performed to validate the correlation. Limitations were observed with the upper temperature range (68°C < T < 95°C), and consequently a secondary, empirical fit was applied for this upper range to improve accuracy. Average differences between actual and fit temperatures decreased around 3-7°C for the upper range with the secondary correlation. The impedance response at this frequency corresponded to the anode/SEI layer, and the SEI is reported to be thermally stable up to around 100°C, at which point decomposition may occur leading to battery deactivation and/or total failure. It is therefore of great importance to be able to track internal battery temperatures up to this critical point of 100°C, and this work demonstrates an expansion of the single-point EIS diagnostic to these elevated temperatures
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)
Romeo, G.; Barnes, R. J.; Ukhorskiy, A. Y.; Sotirelis, T.; Stephens, G.
2017-12-01
The Science Gateway gives single-point access to over 4.5 years of comprehensive wave and particle measurements from the Van Allen Probes NASA twin-spacecraft mission. The Gateway provides a set of visualization and data analysis tools including: HTML5-based interactive visualization of high-level data products from all instrument teams in the form of: line plots, orbital content plots, dynamical energy spectra, L-shell context plots (including two-spacecraft plotting), FFT spectra of wave data, solar wind and geomagnetic indices data, etc.; download custom multi-instrument CDF data files of selected data products; publication quality plots of digital data; combined orbit predicts for mission planning and coordination including: Van Allen Probes, MMS, THEMIS, Arase (ERG), Cluster, GOES, Geotail, FIREBIRD; magnetic footpoint calculator for coordination with LEO and ground-based assets; real-time computation and processing of empirical magnetic field models - computation of magnetic ephemeris, computation of adiabatic invariants. Van Allen Probes is the first spacecraft mission to provide a nowcast of the radiation environment in the heart of the radiation belts, where the radiation levels are the highest and most dangerous for spacecraft operations. For this purpose, all instruments continuously broadcast a subset of their science data in real time. Van Allen Probes partners with four foreign institutions who operate ground stations that receive the broadcast: Korea (KASI), the Czech republic (CAS), Argentina (CONAE), and Brazil (INPE). The SpWx broadcast is then collected at APL and delivered to the community via the Science Gateway.
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
Mechanism of DNA–binding loss upon single-point mutation in p53
Indian Academy of Sciences (India)
PRAKASH KUMAR
loss in protein−DNA binding affinity and specificity upon single point ..... we computed the root–mean–square–deviations (RMSDs) of each residue's ...... Petsko G and Ringe D 1984 Fluctuations in protein structure from. X-ray diffraction; Annu.
Single Point Adjustments: A New Definition with Examples. Acquisition Review Quarterly, Fall 2001
National Research Council Canada - National Science Library
Bachman, David
2002-01-01
.... A single point adjustment (SPA) is made when a contract's existing cost and/or schedule variances are set to zero and all the remaining work is replanned with the goal of completing the project on schedule and on budget...
Johnston, James D; Magnusson, Brianna M; Eggett, Dennis; Collingwood, Scott C; Bernhardt, Scott A
2015-01-01
Residential temperature and humidity are associated with multiple health effects. Studies commonly use single-point measures to estimate indoor temperature and humidity exposures, but there is little evidence to support this sampling strategy. This study evaluated the relationship between single-point and continuous monitoring of air temperature, apparent temperature, relative humidity, and absolute humidity over four exposure intervals (5-min, 30-min, 24-hr, and 12-days) in 9 northern Utah homes, from March-June 2012. Three homes were sampled twice, for a total of 12 observation periods. Continuous data-logged sampling was conducted in homes for 2-3 wks, and simultaneous single-point measures (n = 114) were collected using handheld thermo-hygrometers. Time-centered single-point measures were moderately correlated with short-term (30-min) data logger mean air temperature (r = 0.76, β = 0.74), apparent temperature (r = 0.79, β = 0.79), relative humidity (r = 0.70, β = 0.63), and absolute humidity (r = 0.80, β = 0.80). Data logger 12-day means were also moderately correlated with single-point air temperature (r = 0.64, β = 0.43) and apparent temperature (r = 0.64, β = 0.44), but were weakly correlated with single-point relative humidity (r = 0.53, β = 0.35) and absolute humidity (r = 0.52, β = 0.39). Of the single-point RH measures, 59 (51.8%) deviated more than ±5%, 21 (18.4%) deviated more than ±10%, and 6 (5.3%) deviated more than ±15% from data logger 12-day means. Where continuous indoor monitoring is not feasible, single-point sampling strategies should include multiple measures collected at prescribed time points based on local conditions.
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
Space nuclear reactor concepts for avoidance of a single point failure
International Nuclear Information System (INIS)
El-Genk, M. S.
2007-01-01
This paper presents three space nuclear reactor concepts for future exploration missions requiring electrical power of 10's to 100's kW, for 7-10 years. These concepts avoid a single point failure in reactor cooling; and they could be used with a host of energy conversion technologies. The first is lithium or sodium heat pipes cooled reactor. The heat pipes operate at a fraction of their prevailing capillary or sonic limit. Thus, when a number of heat pipes fail, those in the adjacent modules remove their heat load, maintaining reactor core adequately cooled. The second is a reactor with a circulating liquid metal coolant. The reactor core is divided into six identical sectors, each with a separate energy conversion loop. The sectors in the reactor core are neurotically coupled, but hydraulically decoupled. Thus, when a sector experiences a loss of coolant, the fission power generated in it will be removed by the circulating coolant in the adjacent sectors. In this case, however, the reactor fission power would have to decrease to avoid exceeding the design temperature limits in the sector with a failed loop. These two reactor concepts are used with energy conversion technologies, such as advanced Thermoelectric (TE), Free Piston Stirling Engines (FPSE), and Alkali Metal Thermal-to- Electric Conversion (AMTEC). Gas cooled reactors are a better choice to use with Closed Brayton Cycle engines, such as the third reactor concept to be presented in the paper. It has a sectored core that is cooled with a binary mixture of He-Xe (40 gm/mole). Each of the three sectors in the reactor has its own CBC and neutronically, but not hydraulically, coupled to the other sectors
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)
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
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
Substructuring in the implicit simulation of single point incremental sheet forming
Hadoush, A.; van den Boogaard, Antonius H.
2009-01-01
This paper presents a direct substructuring method to reduce the computing time of implicit simulations of single point incremental forming (SPIF). Substructuring is used to divide the finite element (FE) mesh into several non-overlapping parts. Based on the hypothesis that plastic deformation is
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
Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman
2008-04-24
We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results
Estimating envelope thermal characteristics from single point in time thermal images
Alshatshati, Salahaldin Faraj
Energy efficiency programs implemented nationally in the U.S. by utilities have rendered savings which have cost on average 0.03/kWh. This cost is still well below generation costs. However, as the lowest cost energy efficiency measures are adopted, this the cost effectiveness of further investment declines. Thus there is a need to more effectively find the most opportunities for savings regionally and nationally, so that the greatest cost effectiveness in implementing energy efficiency can be achieved. Integral to this process. are at scale energy audits. However, on-site building energy audits process are expensive, in the range of US1.29/m2-$5.37/m2 and there are an insufficient number of professionals to perform the audits. Energy audits that can be conducted at-scale and at low cost are needed. Research is presented that addresses at community-wide scales characterization of building envelope thermal characteristics via drive-by and fly-over GPS linked thermal imaging. A central question drives this research: Can single point-in-time thermal images be used to infer U-values and thermal capacitances of walls and roofs? Previous efforts to use thermal images to estimate U-values have been limited to rare steady exterior weather conditions. The approaches posed here are based upon the development two models first is a dynamic model of a building envelope component with unknown U-value and thermal capacitance. The weather conditions prior to the thermal image are used as inputs to the model. The model is solved to determine the exterior surface temperature, ultimately predicted the temperature at the thermal measurement time. The model U-value and thermal capacitance are tuned in order to force the error between the predicted surface temperature and the measured surface temperature from thermal imaging to be near zero. This model is developed simply to show that such a model cannot be relied upon to accurately estimate the U-value. The second is a data
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
Single point incremental forming of tailored blanks produced by friction stir welding
DEFF Research Database (Denmark)
Silva, M.B.; Skjødt, Martin; Vilaca, P.
2009-01-01
fromthe rotating single point-forming tool. Formability of the tailor welded blanks (TWB) is evaluated by means of benchmark tests carried out on truncated conical and pyramidal shapes and results are compared with similar tests performed on conventional reference blanks of the same material. Results show......This paper is focused on the single point incremental forming (SPIF) of tailored welded blanks produced by friction stirwelding (FSW). Special emphasis is placed on the know-how for producing the tailored blanks and on the utilization of innovative forming strategies to protect thewelding joint...... that the combination of SPIF with tailored welded blanks produced by FSW seems promising in the manufacture of complex sheet metal parts with high depths....
New organophilic kaolin clays based on single-point grafted 3-aminopropyl dimethylethoxysilane.
Zaharia, A; Perrin, F-X; Teodorescu, M; Radu, A-L; Iordache, T-V; Florea, A-M; Donescu, D; Sarbu, A
2015-10-14
In this study, the organophilization procedure of kaolin rocks with a monofunctional ethoxysilane- 3 aminopropyl dimethyl ethoxysilane (APMS) is depicted for the first time. The two-step organophilization procedure, including dimethyl sulfoxide intercalation and APMS grafting onto the inner hydroxyl surface of kaolinite (the mineral) layers was tested for three sources of kaolin rocks (KR, KC and KD) with various morphologies and kaolinite compositions. The load of APMS in the kaolinite interlayer space was higher than that of 3-aminopropyl triethoxysilane (APTS) due to the single-point grafting nature of the organophilization reaction. A higher long-distance order of kaolinite layers with low staking was obtained for the APMS, due to a more controllable organiphilization reaction. Last but not least, the solid state (29)Si-NMR tests confirmed the single-point grafting mechanism of APMS, corroborating monodentate fixation on the kaolinite hydroxyl facets, with no contribution to the bidentate or tridentate fixation as observed for APTS.
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.
Controllable resonant tunnelling through single-point potentials: A point triode
International Nuclear Information System (INIS)
Zolotaryuk, A.V.; Zolotaryuk, Yaroslav
2015-01-01
A zero-thickness limit of three-layer heterostructures under two bias voltages applied externally, where one of which is supposed to be a gate parameter, is studied. As a result, an effect of controllable resonant tunnelling of electrons through single-point potentials is shown to exist. Therefore the limiting structure may be termed a “point triode” and considered in the theory of point interactions as a new object. The simple limiting analytical expressions adequately describe the resonant behaviour in the transistor with realistic parameter values and thus one can conclude that the zero-range limit of multi-layer structures may be used in fabricating nanodevices. The difference between the resonant tunnelling across single-point potentials and the Fabry–Pérot interference effect is also emphasized. - Highlights: • The zero-thickness limit of three-layer heterostructures is described in terms of point interactions. • The effect of resonant tunnelling through these single-point potentials is established. • The resonant tunnelling is shown to be controlled by a gate voltage
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
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
Landry, Guillaume; Reniers, Brigitte; Pignol, Jean-Philippe; Beaulieu, Luc; Verhaegen, Frank
2011-03-01
The goal of this work is to compare D(m,m) (radiation transported in medium; dose scored in medium) and D(w,m) (radiation transported in medium; dose scored in water) obtained from Monte Carlo (MC) simulations for a subset of human tissues of interest in low energy photon brachytherapy. Using low dose rate seeds and an electronic brachytherapy source (EBS), the authors quantify the large cavity theory conversion factors required. The authors also assess whether ap plying large cavity theory utilizing the sources' initial photon spectra and average photon energy induces errors related to spatial spectral variations. First, ideal spherical geometries were investigated, followed by clinical brachytherapy LDR seed implants for breast and prostate cancer patients. Two types of dose calculations are performed with the GEANT4 MC code. (1) For several human tissues, dose profiles are obtained in spherical geometries centered on four types of low energy brachytherapy sources: 125I, 103Pd, and 131Cs seeds, as well as an EBS operating at 50 kV. Ratios of D(w,m) over D(m,m) are evaluated in the 0-6 cm range. In addition to mean tissue composition, compositions corresponding to one standard deviation from the mean are also studied. (2) Four clinical breast (using 103Pd) and prostate (using 125I) brachytherapy seed implants are considered. MC dose calculations are performed based on postimplant CT scans using prostate and breast tissue compositions. PTV D90 values are compared for D(w,m) and D(m,m). (1) Differences (D(w,m)/D(m,m)-1) of -3% to 70% are observed for the investigated tissues. For a given tissue, D(w,m)/D(m,m) is similar for all sources within 4% and does not vary more than 2% with distance due to very moderate spectral shifts. Variations of tissue composition about the assumed mean composition influence the conversion factors up to 38%. (2) The ratio of D90(w,m) over D90(m,m) for clinical implants matches D(w,m)/D(m,m) at 1 cm from the single point sources, Given
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
International Nuclear Information System (INIS)
González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin
2014-01-01
Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system
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).
Energy Technology Data Exchange (ETDEWEB)
Mugendiran, V.; Gnanavelbabu, A. [Anna University, Chennai, Tamilnadu (India)
2017-06-15
In this study, a surface based strain measurement was used to determine the formability of the sheet metal. A strain measurement may employ manual calculation of plastic strains based on the reference circle and the deformed circle. The manual calculation method has a greater margin of error in the practical applications. In this paper, an attempt has been made to compare the formability by implementing three different theoretical approaches: Namely conventional method, least square method and digital based strain measurements. As the sheet metal was formed by a single point incremental process the etched circles get deformed into elliptical shapes approximately, image acquisition has been done before and after forming. The plastic strains of the deformed circle grids are calculated based on the non- deformed reference. The coordinates of the deformed circles are measured by various image processing steps. Finally the strains obtained from the deformed circle are used to plot the forming limit diagram. To evaluate the accuracy of the system, the conventional, least square and digital based method of prediction of the forming limit diagram was compared. Conventional method and least square method have marginal error when compared with digital based processing method. Measurement of strain based on image processing agrees well and can be used to improve the accuracy and to reduce the measurement error in prediction of forming limit diagram.
International Nuclear Information System (INIS)
Mugendiran, V.; Gnanavelbabu, A.
2017-01-01
In this study, a surface based strain measurement was used to determine the formability of the sheet metal. A strain measurement may employ manual calculation of plastic strains based on the reference circle and the deformed circle. The manual calculation method has a greater margin of error in the practical applications. In this paper, an attempt has been made to compare the formability by implementing three different theoretical approaches: Namely conventional method, least square method and digital based strain measurements. As the sheet metal was formed by a single point incremental process the etched circles get deformed into elliptical shapes approximately, image acquisition has been done before and after forming. The plastic strains of the deformed circle grids are calculated based on the non- deformed reference. The coordinates of the deformed circles are measured by various image processing steps. Finally the strains obtained from the deformed circle are used to plot the forming limit diagram. To evaluate the accuracy of the system, the conventional, least square and digital based method of prediction of the forming limit diagram was compared. Conventional method and least square method have marginal error when compared with digital based processing method. Measurement of strain based on image processing agrees well and can be used to improve the accuracy and to reduce the measurement error in prediction of forming limit diagram.
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....
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
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.
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
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)
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
Cai, Yindi; Chen, Yuan-Liu; Xu, Malu; Shimizu, Yuki; Ito, So; Matsukuma, Hiraku; Gao, Wei
2018-05-01
Precision replication of the diamond tool cutting edge is required for non-destructive tool metrology. This paper presents an ultra-precision tool nanoindentation instrument designed and constructed for replication of the cutting edge of a single point diamond tool onto a selected soft metal workpiece by precisely indenting the tool cutting edge into the workpiece surface. The instrument has the ability to control the indentation depth with a nanometric resolution, enabling the replication of tool cutting edges with high precision. The motion of the diamond tool along the indentation direction is controlled by the piezoelectric actuator of a fast tool servo (FTS). An integrated capacitive sensor of the FTS is employed to detect the displacement of the diamond tool. The soft metal workpiece is attached to an aluminum cantilever whose deflection is monitored by another capacitive sensor, referred to as an outside capacitive sensor. The indentation force and depth can be accurately evaluated from the diamond tool displacement, the cantilever deflection and the cantilever spring constant. Experiments were carried out by replicating the cutting edge of a single point diamond tool with a nose radius of 2.0 mm on a copper workpiece surface. The profile of the replicated tool cutting edge was measured using an atomic force microscope (AFM). The effectiveness of the instrument in precision replication of diamond tool cutting edges is well-verified by the experimental results.
FUNDAMENTAL ASPECTS OF EPISODIC ACCRETION CHEMISTRY EXPLORED WITH SINGLE-POINT MODELS
International Nuclear Information System (INIS)
Visser, Ruud; Bergin, Edwin A.
2012-01-01
We explore a set of single-point chemical models to study the fundamental chemical aspects of episodic accretion in low-mass embedded protostars. Our goal is twofold: (1) to understand how the repeated heating and cooling of the envelope affects the abundances of CO and related species; and (2) to identify chemical tracers that can be used as a novel probe of the timescales and other physical aspects of episodic accretion. We develop a set of single-point models that serve as a general prescription for how the chemical composition of a protostellar envelope is altered by episodic accretion. The main effect of each accretion burst is to drive CO ice off the grains in part of the envelope. The duration of the subsequent quiescent stage (before the next burst hits) is similar to or shorter than the freeze-out timescale of CO, allowing the chemical effects of a burst to linger long after the burst has ended. We predict that the resulting excess of gas-phase CO can be observed with single-dish or interferometer facilities as evidence of an accretion burst in the past 10 3 -10 4 yr.
The validity of multiphase DNS initialized on the basis of single--point statistics
Subramaniam, Shankar
1999-11-01
A study of the point--process statistical representation of a spray reveals that single--point statistical information contained in the droplet distribution function (ddf) is related to a sequence of single surrogate--droplet pdf's, which are in general different from the physical single--droplet pdf's. The results of this study have important consequences for the initialization and evolution of direct numerical simulations (DNS) of multiphase flows, which are usually initialized on the basis of single--point statistics such as the average number density in physical space. If multiphase DNS are initialized in this way, this implies that even the initial representation contains certain implicit assumptions concerning the complete ensemble of realizations, which are invalid for general multiphase flows. Also the evolution of a DNS initialized in this manner is shown to be valid only if an as yet unproven commutation hypothesis holds true. Therefore, it is questionable to what extent DNS that are initialized in this manner constitute a direct simulation of the physical droplets.
Xie, Hongbo; Mao, Chensheng; Ren, Yongjie; Zhu, Jigui; Wang, Chao; Yang, Lei
2017-10-01
In high precision and large-scale coordinate measurement, one commonly used approach to determine the coordinate of a target point is utilizing the spatial trigonometric relationships between multiple laser transmitter stations and the target point. A light receiving device at the target point is the key element in large-scale coordinate measurement systems. To ensure high-resolution and highly sensitive spatial coordinate measurement, a high-performance and miniaturized omnidirectional single-point photodetector (OSPD) is greatly desired. We report one design of OSPD using an aspheric lens, which achieves an enhanced reception angle of -5 deg to 45 deg in vertical and 360 deg in horizontal. As the heart of our OSPD, the aspheric lens is designed in a geometric model and optimized by LightTools Software, which enables the reflection of a wide-angle incident light beam into the single-point photodiode. The performance of home-made OSPD is characterized with working distances from 1 to 13 m and further analyzed utilizing developed a geometric model. The experimental and analytic results verify that our device is highly suitable for large-scale coordinate metrology. The developed device also holds great potential in various applications such as omnidirectional vision sensor, indoor global positioning system, and optical wireless communication systems.
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...
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
Calculations of energy levels and lifetimes of low-lying states of barium and radium
International Nuclear Information System (INIS)
Dzuba, V. A.; Ginges, J. S. M.
2006-01-01
We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations
International Nuclear Information System (INIS)
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)
Analysis of residual stress state in sheet metal parts processed by single point incremental forming
Maaß, F.; Gies, S.; Dobecki, M.; Brömmelhoff, K.; Tekkaya, A. E.; Reimers, W.
2018-05-01
The mechanical properties of formed metal components are highly affected by the prevailing residual stress state. A selective induction of residual compressive stresses in the component, can improve the product properties such as the fatigue strength. By means of single point incremental forming (SPIF), the residual stress state can be influenced by adjusting the process parameters during the manufacturing process. To achieve a fundamental understanding of the residual stress formation caused by the SPIF process, a valid numerical process model is essential. Within the scope of this paper the significance of kinematic hardening effects on the determined residual stress state is presented based on numerical simulations. The effect of the unclamping step after the manufacturing process is also analyzed. An average deviation of the residual stress amplitudes in the clamped and unclamped condition of 18 % reveals, that the unclamping step needs to be considered to reach a high numerical prediction quality.
Optimization of Single Point Incremental Forming of Al5052-O Sheet
Energy Technology Data Exchange (ETDEWEB)
Kim, Chan Il; Xiao, Xiao; Do, Van Cuong; Kim, Young Suk [Kyungpook Nat’l Univ., Daegu (Korea, Republic of)
2017-03-15
Single point incremental forming (SPIF) is a sheet-forming technique. It is a die-less sheet metal manufacturing process for rapid prototyping and small batch production. The Critical parameters in the forming process include tool diameter, step depth, feed rate, spindle speed, etc. In this study, these parameters and the die shape corresponding to the Varying Wall Angle Conical Frustum(VWACF) model were used for forming 0.8mm in thick Al5052-O sheets. The Taguchi method of Experiments of Design (DOE) and Grey relational optimization were used to determine the optimum parameters in SPIF. A response study was performed on formability, spring back, and thickness reduction. The research shows that the optimum combination of these parameters that yield best performance of SPIF is as follows: tool diameter, 6mm; spin speed, 60rpm; step depth, 0.3mm; and feed rate, 500mm/min.
Strategies and limits in multi-stage single-point incremental forming
DEFF Research Database (Denmark)
Skjødt, Martin; Silva, M.B.; Martins, P. A. F.
2010-01-01
paths. The results also reveal that the sequence of multi-stage forming has a large effect on the location of strain points in the principal strain space. Strain paths are linear in the first stage and highly non-linear in the subsequent forming stages. The overall results show that the experimentally......Multi-stage single-point incremental forming (SPIF) is a state-of-the-art manufacturing process that allows small-quantity production of complex sheet metal parts with vertical walls. This paper is focused on the application of multi-stage SPIF with the objective of producing cylindrical cups......-limit curves and fracture forming-limit curves (FFLCs), numerical simulation, and experimentation, namely the evaluation of strain paths and fracture strains in actual multi-stage parts. Assessment of numerical simulation with experimentation shows good agreement between computed and measured strain and strain...
Directory of Open Access Journals (Sweden)
Saidi Badreddine
2016-01-01
Full Text Available The single point incremental forming process is well-known to be perfectly suited for prototyping and small series. One of its fields of applicability is the medicine area for the forming of titanium prostheses or titanium medical implants. However this process is not yet very industrialized, mainly due its geometrical inaccuracy, its not homogeneous thickness distribution& Moreover considerable forces can occur. They must be controlled in order to preserve the tooling. In this paper, a numerical approach is proposed in order to minimize the maximum force achieved during the incremental forming of titanium sheets and to maximize the minimal thickness. A surface response methodology is used to find the optimal values of two input parameters of the process, the punch diameter and the vertical step size of the tool path.
Ryvolová, Markéta; Preisler, Jan; Foret, Frantisek; Hauser, Peter C; Krásenský, Pavel; Paull, Brett; Macka, Mirek
2010-01-01
This work for the first time combines three on-capillary detection methods, namely, capacitively coupled contactless conductometric (C(4)D), photometric (PD), and fluorimetric (FD), in a single (identical) point of detection cell, allowing concurrent measurements at a single point of detection for use in capillary electrophoresis, capillary electrochromatography, and capillary/nanoliquid chromatography. The novel design is based on a standard 6.3 mm i.d. fiber-optic SMA adapter with a drilled opening for the separation capillary to go through, to which two concentrically positioned C(4)D detection electrodes with a detection gap of 7 mm were added on each side acting simultaneously as capillary guides. The optical fibers in the SMA adapter were used for the photometric signal (absorbance), and another optical fiber at a 45 degrees angle to the capillary was applied to collect the emitted light for FD. Light emitting diodes (255 and 470 nm) were used as light sources for the PD and FD detection modes. LOD values were determined under flow-injection conditions to exclude any stacking effects: For the 470 nm LED limits of detection (LODs) for FD and PD were for fluorescein (1 x 10(-8) mol/L) and tartrazine (6 x 10(-6) mol/L), respectively, and the LOD for the C(4)D was for magnesium chloride (5 x 10(-7) mol/L). The advantage of the three different detection signals in a single point is demonstrated in capillary electrophoresis using model mixtures and samples including a mixture of fluorescent and nonfluorescent dyes and common ions, underivatized amino acids, and a fluorescently labeled digest of bovine serum albumin.
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.
Li, Xi-Bing; Wang, Ze-Wei; Dong, Long-Jun
2016-01-01
Microseismic monitoring systems using local location techniques tend to be timely, automatic and stable. One basic requirement of these systems is the automatic picking of arrival times. However, arrival times generated by automated techniques always contain large picking errors (LPEs), which may make the location solution unreliable and cause the integrated system to be unstable. To overcome the LPE issue, we propose the virtual field optimization method (VFOM) for locating single-point sources. In contrast to existing approaches, the VFOM optimizes a continuous and virtually established objective function to search the space for the common intersection of the hyperboloids, which is determined by sensor pairs other than the least residual between the model-calculated and measured arrivals. The results of numerical examples and in-site blasts show that the VFOM can obtain more precise and stable solutions than traditional methods when the input data contain LPEs. Furthermore, we discuss the impact of LPEs on objective functions to determine the LPE-tolerant mechanism, velocity sensitivity and stopping criteria of the VFOM. The proposed method is also capable of locating acoustic sources using passive techniques such as passive sonar detection and acoustic emission.
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.
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.
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
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)
Hysteresis compensation for piezoelectric actuators in single-point diamond turning
Wang, Haifeng; Hu, Dejin; Wan, Daping; Liu, Hongbin
2006-02-01
In recent years, interests have been growing for fast tool servo (FTS) systems to increase the capability of existing single-point diamond turning machines. Although piezoelectric actuator is the most universal base of FTS system due to its high stiffness, accuracy and bandwidth, nonlinearity in piezoceramics limits both the static and dynamic performance of piezoelectric-actuated control systems evidently. To compensate the nonlinear hysteresis behavior of piezoelectric actuators, a hybrid model coupled with Preisach model and feedforward neural network (FNN) has been described. Since the training of FNN does not require a special calibration sequence, it is possible for on-line identification and real-time implementation with general operating data of a specific piezoelectric actuator. To describe the rate dependent behavior of piezoelectric actuators, a hybrid dynamic model was developed to predict the response of piezoelectric actuators in a wider range of input frequency. Experimental results show that a maximal error of less than 3% was accomplished by this dynamic model.
A rapid and robust gradient measurement technique using dynamic single-point imaging.
Jang, Hyungseok; McMillan, Alan B
2017-09-01
We propose a new gradient measurement technique based on dynamic single-point imaging (SPI), which allows simple, rapid, and robust measurement of k-space trajectory. To enable gradient measurement, we utilize the variable field-of-view (FOV) property of dynamic SPI, which is dependent on gradient shape. First, one-dimensional (1D) dynamic SPI data are acquired from a targeted gradient axis, and then relative FOV scaling factors between 1D images or k-spaces at varying encoding times are found. These relative scaling factors are the relative k-space position that can be used for image reconstruction. The gradient measurement technique also can be used to estimate the gradient impulse response function for reproducible gradient estimation as a linear time invariant system. The proposed measurement technique was used to improve reconstructed image quality in 3D ultrashort echo, 2D spiral, and multi-echo bipolar gradient-echo imaging. In multi-echo bipolar gradient-echo imaging, measurement of the k-space trajectory allowed the use of a ramp-sampled trajectory for improved acquisition speed (approximately 30%) and more accurate quantitative fat and water separation in a phantom. The proposed dynamic SPI-based method allows fast k-space trajectory measurement with a simple implementation and no additional hardware for improved image quality. Magn Reson Med 78:950-962, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.
International Nuclear Information System (INIS)
Isidore, B. B. Lemopi; Hussain, G.; Khan, Wasim A.; Shamachi, S. Pourhassan
2016-01-01
Pillows formed at the center of sheets in Single point incremental forming (SPIF) are fabrication defects which adversely affect the geometrical accuracy and formability of manufactured parts. This study is focused on using FEA as a tool to predict and control pillowing in SPIF by varying tool size and shape. 3D Finite element analysis (FEA) and experiments are carried out using annealed Aluminum 1050. From FEA, it is found out that the stress/strain state in the immediate vicinity of the forming tool in the transverse direction plays a determinant role on sheet pillowing. Furthermore, pillow height increases as compression in the sheet-plane increases. The nature of in-plane stresses in the transverse direction varies from compressive to tensile as the tool-end geometry is changed from spherical to flat. Additionally, the magnitude of corresponding in-plane stresses decreases as the tool radius increases. According to measurements from the FEA model, flat end tools and large radii both retard pillow formation. However, the influence of changing tool end shape from hemispherical to flat is observed to be more important than the effect of varying tool radius, because the deformation zone remains in tension in the transverse direction while forming with flat end tools. These findings are verified by conducting a set of experiments. A fair agreement between the FEM and empirical results show that FEM can be employed as a tool to predict and control the pillow defect in SPIF.
Improving access in gastroenterology: The single point of entry model for referrals
Novak, Kerri L; Van Zanten, Sander Veldhuyzen; Pendharkar, Sachin R
2013-01-01
In 2005, a group of academic gastroenterologists in Calgary (Alberta) adopted a centralized referral intake system known as central triage. This system provided a single point of entry model (SEM) for referrals rather than the traditional system of individual practitioners managing their own referrals and queues. The goal of central triage was to improve wait times and referral management. In 2008, a similar system was developed in Edmonton at the University of Alberta Hospital (Edmonton, Alberta). SEMs have subsequently been adopted by numerous subspecialties throughout Alberta. There are many benefits of SEMs including improved access and reduced wait times. Understanding and measuring complex patient flow systems is key to improving access, and centralized intake systems provide an opportunity to better understand total demand and system bottlenecks. This knowledge is particularly important for specialties such as gastroenterology (GI), in which demand exceeds supply. While it is anticipated that SEMs will reduce wait times for GI care in Canada, the lack of sufficient resources to meet the demand for GI care necessitates additional strategies. PMID:24040629
Directory of Open Access Journals (Sweden)
Pankaj Kailasrao Bhoyar
Full Text Available Abstract Introduction The implantable devices are having enormous market. These products are basically made by traditional manufacturing process, but for the custom-made implants Incremental Sheet Forming is a paramount alternative. Single Point Incremental Forming (SPIF is a manufacturing process to form intricate, asymmetrical components. It forms the component using stretching and bending by maintaining materials crystal structure. SPIF process can be performed using conventional Computer Numerical Control (CNC milling machine. Review This review paper elaborates the various manufacturing processes carried on various biocompatible metallic and nonmetallic customised implantable devices. Conclusion Ti-6Al-4V alloy is broadly used for biomedical implants, but in this alloy, Vanadium is toxic so this alloy is not compatible for implants. The attention of researchers is towards the non toxic and suitable biocompatible materials. For this reason, a novel approach was developed in order to enhance the mechanical properties of this material. . The development of incremental forming technique can improve the formability of existing alloys and may meet the current strict requirements for performance of dies and punches.
Energy Technology Data Exchange (ETDEWEB)
Isidore, B. B. Lemopi [Eastern Mediterranean University, Gazimagusa (Turkmenistan); Hussain, G.; Khan, Wasim A. [GIK Institute of Engineering, Swabi (Pakistan); Shamachi, S. Pourhassan [University of Minho, Guimaraes (Portugal)
2016-05-15
Pillows formed at the center of sheets in Single point incremental forming (SPIF) are fabrication defects which adversely affect the geometrical accuracy and formability of manufactured parts. This study is focused on using FEA as a tool to predict and control pillowing in SPIF by varying tool size and shape. 3D Finite element analysis (FEA) and experiments are carried out using annealed Aluminum 1050. From FEA, it is found out that the stress/strain state in the immediate vicinity of the forming tool in the transverse direction plays a determinant role on sheet pillowing. Furthermore, pillow height increases as compression in the sheet-plane increases. The nature of in-plane stresses in the transverse direction varies from compressive to tensile as the tool-end geometry is changed from spherical to flat. Additionally, the magnitude of corresponding in-plane stresses decreases as the tool radius increases. According to measurements from the FEA model, flat end tools and large radii both retard pillow formation. However, the influence of changing tool end shape from hemispherical to flat is observed to be more important than the effect of varying tool radius, because the deformation zone remains in tension in the transverse direction while forming with flat end tools. These findings are verified by conducting a set of experiments. A fair agreement between the FEM and empirical results show that FEM can be employed as a tool to predict and control the pillow defect in SPIF.
Criteria for evaluating protection from single points of failure for partially expanded fault trees
International Nuclear Information System (INIS)
Aswani, D.; Badreddine, B.; Malone, M.; Gauthier, G.; Proietty, J.
2008-01-01
Fault tree analysis (FTA) is a technique that describes the combinations of events in a system which result in an undesirable outcome. FTA is used as a tool to quantitatively assess a system's probability for an undesirable outcome. Time constraints from concept to production in modern engineering often limit the opportunity for a thorough statistical analysis of a system. Furthermore, when undesirable outcomes are considered such as hazard to human(s), it becomes difficult to identify strict statistical targets for what is acceptable. Consequently, when hazard to human(s) is concerned a common design target is to protect the system from single points of failure (SPOF) which means that no failure mode caused by a single event, concern, or error has a critical consequence on the system. Such a design target is common with 'by-wire' systems. FTA can be used to verify if a system is protected from SPOF. In this paper, sufficient criteria for evaluating protection from SPOF for partially expanded fault trees are proposed along with proof. The proposed criteria consider potential interactions between the lowest drawn events of a partial fault tree expansion which otherwise easily leads to an overly optimistic analysis of protection from SPOF. The analysis is limited to fault trees that are coherent and static
An application of eddy current damping effect on single point diamond turning of titanium alloys
Yip, W. S.; To, S.
2017-11-01
Titanium alloys Ti6Al4V (TC4) have been popularly applied in many industries. They have superior material properties including an excellent strength-to-weight ratio and corrosion resistance. However, they are regarded as difficult to cut materials; serious tool wear, a high level of cutting vibration and low surface integrity are always involved in machining processes especially in ultra-precision machining (UPM). In this paper, a novel hybrid machining technology using an eddy current damping effect is firstly introduced in UPM to suppress machining vibration and improve the machining performance of titanium alloys. A magnetic field was superimposed on samples during single point diamond turning (SPDT) by exposing the samples in between two permanent magnets. When the titanium alloys were rotated within a magnetic field in the SPDT, an eddy current was generated through a stationary magnetic field inside the titanium alloys. An eddy current generated its own magnetic field with the opposite direction of the external magnetic field leading a repulsive force, compensating for the machining vibration induced by the turning process. The experimental results showed a remarkable improvement in cutting force variation, a significant reduction in adhesive tool wear and an extreme long chip formation in comparison to normal SPDT of titanium alloys, suggesting the enhancement of the machinability of titanium alloys using an eddy current damping effect. An eddy current damping effect was firstly introduced in the area of UPM to deliver the results of outstanding machining performance.
An application of eddy current damping effect on single point diamond turning of titanium alloys
International Nuclear Information System (INIS)
Yip, W S; To, S
2017-01-01
Titanium alloys Ti6Al4V (TC4) have been popularly applied in many industries. They have superior material properties including an excellent strength-to-weight ratio and corrosion resistance. However, they are regarded as difficult to cut materials; serious tool wear, a high level of cutting vibration and low surface integrity are always involved in machining processes especially in ultra-precision machining (UPM). In this paper, a novel hybrid machining technology using an eddy current damping effect is firstly introduced in UPM to suppress machining vibration and improve the machining performance of titanium alloys. A magnetic field was superimposed on samples during single point diamond turning (SPDT) by exposing the samples in between two permanent magnets. When the titanium alloys were rotated within a magnetic field in the SPDT, an eddy current was generated through a stationary magnetic field inside the titanium alloys. An eddy current generated its own magnetic field with the opposite direction of the external magnetic field leading a repulsive force, compensating for the machining vibration induced by the turning process. The experimental results showed a remarkable improvement in cutting force variation, a significant reduction in adhesive tool wear and an extreme long chip formation in comparison to normal SPDT of titanium alloys, suggesting the enhancement of the machinability of titanium alloys using an eddy current damping effect. An eddy current damping effect was firstly introduced in the area of UPM to deliver the results of outstanding machining performance. (paper)
Improving Access in Gastroenterology: The Single Point of Entry Model for Referrals
Directory of Open Access Journals (Sweden)
Kerri L Novak
2013-01-01
Full Text Available In 2005, a group of academic gastroenterologists in Calgary (Alberta adopted a centralized referral intake system known as central triage. This system provided a single point of entry model (SEM for referrals rather than the traditional system of individual practitioners managing their own referrals and queues. The goal of central triage was to improve wait times and referral management. In 2008, a similar system was developed in Edmonton at the University of Alberta Hospital (Edmonton, Alberta. SEMs have subsequently been adopted by numerous subspecialties throughout Alberta. There are many benefits of SEMs including improved access and reduced wait times. Understanding and measuring complex patient flow systems is key to improving access, and centralized intake systems provide an opportunity to better understand total demand and system bottlenecks. This knowledge is particularly important for specialties such as gastroenterology (GI, in which demand exceeds supply. While it is anticipated that SEMs will reduce wait times for GI care in Canada, the lack of sufficient resources to meet the demand for GI care necessitates additional strategies.
Improving access in gastroenterology: the single point of entry model for referrals.
Novak, Kerri; Veldhuyzen Van Zanten, Sander; Pendharkar, Sachin R
2013-11-01
In 2005, a group of academic gastroenterologists in Calgary (Alberta) adopted a centralized referral intake system known as central triage. This system provided a single point of entry model (SEM) for referrals rather than the traditional system of individual practitioners managing their own referrals and queues. The goal of central triage was to improve wait times and referral management. In 2008, a similar system was developed in Edmonton at the University of Alberta Hospital (Edmonton, Alberta). SEMs have subsequently been adopted by numerous subspecialties throughout Alberta. There are many benefits of SEMs including improved access and reduced wait times. Understanding and measuring complex patient flow systems is key to improving access, and centralized intake systems provide an opportunity to better understand total demand and system bottlenecks. This knowledge is particularly important for specialties such as gastroenterology (GI), in which demand exceeds supply. While it is anticipated that SEMs will reduce wait times for GI care in Canada, the lack of sufficient resources to meet the demand for GI care necessitates additional strategies.
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.
Lu Cun Heng
1999-01-01
It is described that the calculating formula and surveying result is found on the basis of the stacking principle of gamma ray and the feature of hexagonal surface source when the limited surface source replaces the unlimited surface source to calibrate the aerial survey instrument on the ground, and that it is found in the light of the exchanged principle of the gamma ray when the single point source replaces the unlimited surface source to calibrate aerial surveying instrument in the air. Meanwhile through the theoretical analysis, the receiving rate of the crystal bottom and side surfaces is calculated when aerial surveying instrument receives gamma ray. The mathematical expression of the gamma ray decaying following height according to the Jinge function regularity is got. According to this regularity, the absorbing coefficient that air absorbs the gamma ray and the detective efficiency coefficient of the crystal is calculated based on the ground and air measuring value of the bottom surface receiving cou...
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
Control of anisotropic shape deviation in single point incremental forming of paperboard
Stein, Philipp; Franke, Wilken; Hoppe, Florian; Hesse, Daniel; Mill, Katharina; Groche, Peter
2017-10-01
The increasing social demand for sustainable material use leads to new process strategies as well as to the use of new materials in nearly all industries. In light of this demand, paperboard shows potential to substitute polymer-based components while also exhibiting improved ecological properties. However, in contrast to polymer-based products, the forming limits of paperboard are relatively low. Therefore, three dimensional forming of paperboard is subject of current research. One area of research focuses on the control of the fiber orientation dependent anisotropic material behavior of industrial paperboard in forming processes. For an examined industrial paperboard, an average elongation at break of 1.2% in the so called machine direction (fiber preferential direction, MD) has been determined at standard climate conditions. In contrast, in cross-direction (orthogonal to the machine direction, CD) a value of 2.6% was observed. With increased moisture content of the specimens the difference between the mechanical properties in MD and CD even increases. As a result of the various fiber-orientation dependent mechanical properties, forming with symmetric tools leads to asymmetrically shaped final parts. Within this article, an approach to reduce the asymmetric shape of three-dimensional formed paperboard by using single point incremental forming technology is presented. For a free spatial processing strategy the 3D Servo Press Technology, which enables circular as well as free processing strategies, is used. Based on reference tests with a circular processing strategy, it is shown that by using an adapted, elliptical tool path, an almost symmetric shaped part can be formed.
Shprits, Y.; Zhelavskaya, I. S.; Kellerman, A. C.; Spasojevic, M.; Kondrashov, D. A.; Ghil, M.; Aseev, N.; Castillo Tibocha, A. M.; Cervantes Villa, J. S.; Kletzing, C.; Kurth, W. S.
2017-12-01
Increasing volume of satellite measurements requires deployment of new tools that can utilize such vast amount of data. Satellite measurements are usually limited to a single location in space, which complicates the data analysis geared towards reproducing the global state of the space environment. In this study we show how measurements can be combined by means of data assimilation and how machine learning can help analyze large amounts of data and can help develop global models that are trained on single point measurement. Data Assimilation: Manual analysis of the satellite measurements is a challenging task, while automated analysis is complicated by the fact that measurements are given at various locations in space, have different instrumental errors, and often vary by orders of magnitude. We show results of the long term reanalysis of radiation belt measurements along with fully operational real-time predictions using data assimilative VERB code. Machine Learning: We present application of the machine learning tools for the analysis of NASA Van Allen Probes upper-hybrid frequency measurements. Using the obtained data set we train a new global predictive neural network. The results for the Van Allen Probes based neural network are compared with historical IMAGE satellite observations. We also show examples of predictions of geomagnetic indices using neural networks. Combination of machine learning and data assimilation: We discuss how data assimilation tools and machine learning tools can be combine so that physics-based insight into the dynamics of the particular system can be combined with empirical knowledge of it's non-linear behavior.
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)
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.
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)
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)
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
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.
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
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
Single Point Incremental Forming to increase material knowledge and production flexibility
International Nuclear Information System (INIS)
Habraken, A.M.
2016-01-01
Nowadays, manufactured pieces can be divided into two groups: mass production and production of low volume number of parts. Within the second group (prototyping or small batch production), an emerging solution relies on Incremental Sheet Forming or ISF. ISF refers to processes where the plastic deformation occurs by repeated contact with a relatively small tool. More specifically, many publications over the past decade investigate Single Point Incremental Forming (SPIF) where the final shape is determined only by the tool movement. This manufacturing process is characterized by the forming of sheets by means of a CNC controlled generic tool stylus, with the sheets clamped by means of a non-workpiece-specific clamping system and in absence of a partial or a full die. The advantage is no tooling requirements and often enhanced formability, however it poses a challenge in term of process control and accuracy assurance. Note that the most commonly used materials in incremental forming are aluminum and steel alloys however other alloys are also used especially for medical industry applications, such as cobalt and chromium alloys, stainless steel and titanium alloys. Some scientists have applied incremental forming on PVC plates and other on sandwich panels composed of propylene with mild steel and aluminum metallic foams with aluminum sheet metal. Micro incremental forming of thin foils has also been developed. Starting from the scattering of the results of Finite Element (FE) simulations, when one tries to predict the tool force (see SPIF benchmark of 2014 Numisheet conference), we will see how SPIF and even micro SPIF (process applied on thin metallic sheet with a few grains within the thickness) allow investigating the material behavior. This lecture will focus on the identification of constitutive laws, on the SPIF forming mechanisms and formability as well as the failure mechanism. Different hypotheses have been proposed to explain SPIF formability, they will be
Single Point Incremental Forming to increase material knowledge and production flexibility
Habraken, A. M.
2016-08-01
Nowadays, manufactured pieces can be divided into two groups: mass production and production of low volume number of parts. Within the second group (prototyping or small batch production), an emerging solution relies on Incremental Sheet Forming or ISF. ISF refers to processes where the plastic deformation occurs by repeated contact with a relatively small tool. More specifically, many publications over the past decade investigate Single Point Incremental Forming (SPIF) where the final shape is determined only by the tool movement. This manufacturing process is characterized by the forming of sheets by means of a CNC controlled generic tool stylus, with the sheets clamped by means of a non-workpiece-specific clamping system and in absence of a partial or a full die. The advantage is no tooling requirements and often enhanced formability, however it poses a challenge in term of process control and accuracy assurance. Note that the most commonly used materials in incremental forming are aluminum and steel alloys however other alloys are also used especially for medical industry applications, such as cobalt and chromium alloys, stainless steel and titanium alloys. Some scientists have applied incremental forming on PVC plates and other on sandwich panels composed of propylene with mild steel and aluminum metallic foams with aluminum sheet metal. Micro incremental forming of thin foils has also been developed. Starting from the scattering of the results of Finite Element (FE) simulations, when one tries to predict the tool force (see SPIF benchmark of 2014 Numisheet conference), we will see how SPIF and even micro SPIF (process applied on thin metallic sheet with a few grains within the thickness) allow investigating the material behavior. This lecture will focus on the identification of constitutive laws, on the SPIF forming mechanisms and formability as well as the failure mechanism. Different hypotheses have been proposed to explain SPIF formability, they will be
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
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
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.
Multi Stage Strategies for Single Point Incremental Forming of a Cup
DEFF Research Database (Denmark)
Skjødt, Martin; Bay, Niels; Endelt, Benny
2008-01-01
A five stage forming strategy for forming of a circular cylindrical cup with a height/radius ratio of one is presented. Geometrical relations are discussed and theoretical strains are calculated. The influence of forming direction (upwards or downwards) is investigated for the second stage...... comparing explicit FE analysis with experiments. Good agreement is found between calculated and measured thickness distribution, overall geometry and strains. Using the proposed multi stage strategy it is shown possible to produce a cup with a height close to the radius and side parallel to the symmetry...
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
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.
Jurčišinová, E.; Jurčišin, M.
2018-04-01
Anomalies of the specific heat capacity are investigated in the framework of the exactly solvable antiferromagnetic spin- 1 / 2 Ising model in the external magnetic field on the geometrically frustrated tetrahedron recursive lattice. It is shown that the Schottky-type anomaly in the behavior of the specific heat capacity is related to the existence of unique highly macroscopically degenerated single-point ground states which are formed on the borders between neighboring plateau-like ground states. It is also shown that the very existence of these single-point ground states with large residual entropies predicts the appearance of another anomaly in the behavior of the specific heat capacity for low temperatures, namely, the field-induced double-peak structure, which exists, and should be observed experimentally, along with the Schottky-type anomaly in various frustrated magnetic system.
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.
Wei, Yingying; An, Qinglong; Cai, Xiaojiang; Chen, Ming; Ming, Weiwei
2015-01-01
The purpose of this article is to investigate the influences of carbon fibers on the fracture mechanism of carbon fibers both in macroscopic view and microscopic view by using single-point flying cutting method. Cutting tools with three different materials were used in this research, namely, PCD (polycrystalline diamond) tool, CVD (chemical vapor deposition) diamond thin film coated carbide tool and uncoated carbide tool. The influence of fiber orientation on the cutting force and fracture to...
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
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
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.
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.
Chip science: Basic study of the single-point cutting process
International Nuclear Information System (INIS)
Donaldson, R.R.; Riddle, R.A.; Syn, C.K.; Taylor, J.S.
1986-01-01
Wear that diamond tools sustain during the cutting of electroless nickel (eNi) has been measured. Wear was detected at previously unattained levels, down to 100 A, and it was found that the tool wear resulted in a burnishing action after a relatively short cutting distance. To provide a more direct connection between computer-based modeling and experimental measurements, macroscopic cutting tests on a well-characterized aluminum material were also performed. The results showed good agreement between calculated and measured cutting forces
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
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.
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.
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
Springback effects during single point incremental forming: Optimization of the tool path
Giraud-Moreau, Laurence; Belchior, Jérémy; Lafon, Pascal; Lotoing, Lionel; Cherouat, Abel; Courtielle, Eric; Guines, Dominique; Maurine, Patrick
2018-05-01
Incremental sheet forming is an emerging process to manufacture sheet metal parts. This process is more flexible than conventional one and well suited for small batch production or prototyping. During the process, the sheet metal blank is clamped by a blank-holder and a small-size smooth-end hemispherical tool moves along a user-specified path to deform the sheet incrementally. Classical three-axis CNC milling machines, dedicated structure or serial robots can be used to perform the forming operation. Whatever the considered machine, large deviations between the theoretical shape and the real shape can be observed after the part unclamping. These deviations are due to both the lack of stiffness of the machine and residual stresses in the part at the end of the forming stage. In this paper, an optimization strategy of the tool path is proposed in order to minimize the elastic springback induced by residual stresses after unclamping. A finite element model of the SPIF process allowing the shape prediction of the formed part with a good accuracy is defined. This model, based on appropriated assumptions, leads to calculation times which remain compatible with an optimization procedure. The proposed optimization method is based on an iterative correction of the tool path. The efficiency of the method is shown by an improvement of the final shape.
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)
International Nuclear Information System (INIS)
Lu Cunheng
1999-01-01
It is described that the calculating formula and surveying result is found on the basis of the stacking principle of gamma ray and the feature of hexagonal surface source when the limited surface source replaces the unlimited surface source to calibrate the aerial survey instrument on the ground, and that it is found in the light of the exchanged principle of the gamma ray when the single point source replaces the unlimited surface source to calibrate aerial surveying instrument in the air. Meanwhile through the theoretical analysis, the receiving rate of the crystal bottom and side surfaces is calculated when aerial surveying instrument receives gamma ray. The mathematical expression of the gamma ray decaying following height according to the Jinge function regularity is got. According to this regularity, the absorbing coefficient that air absorbs the gamma ray and the detective efficiency coefficient of the crystal is calculated based on the ground and air measuring value of the bottom surface receiving count rate (derived from total receiving count rate of the bottom and side surface). Finally, according to the measuring value, it is proved that imitating the change of total receiving gamma ray exposure rate of the bottom and side surfaces with this regularity in a certain high area is feasible
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
Energy Technology Data Exchange (ETDEWEB)
Guo, Yi; Li, Zhong; Van Vranken, Sandra J. [Wadsworth Center, New York State Department of Health, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States); Li, Hongmin, E-mail: lih@wadsworth.org [Wadsworth Center, New York State Department of Health, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States); Department of Biomedical Sciences, School of Public Health, University at Albany, State University of New York, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States)
2006-03-01
The mutagenesis, crystallization and preliminary crystallographic analysis of M. arthritidis-derived mitogen is described. Mycoplasma arthritidis-derived mitogen (MAM) functions as a conventional superantigen (SAg). Although recombinant MAM has been crystallized by the hanging-drop vapour-diffusion method, the crystals diffracted poorly to only 5.0 Å resolution, with large unit-cell parameters a = 163.8, b = 93.0, c = 210.9 Å, β = 93.7° in the monoclinic space group P2{sub 1}. Unit-cell content analysis revealed that as many as 24 molecules could be present in the asymmetric unit. Systematic alanine mutagenesis was applied in order to search for mutants that give crystals of better quality. Two mutants, L50A and K201A, were crystallized under the same conditions as wild-type MAM (MAM{sub wt}). Crystals of the L50A mutant are isomorphous with those of MAM{sub wt}, while a new crystal form was obtained for the K201 mutant, belonging to the cubic space group P4{sub 1}32 with unit-cell parameters a = b = c = 181.9 Å. Diffraction data were collected to 3.6 and 2.8 Å resolution from crystals of the MAM L50A and K201A mutants, respectively. Molecular-replacement calculations suggest the presence of two molecules in the asymmetric unit for the MAM K201A mutant crystal, resulting in a V{sub M} of 5.0 Å Da{sup −1} and a solvent content of 75%. An interpretable electron-density map for the MAM K201A mutant crystal was produced using the molecular-replacement method.
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.)
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.
Calculations of nucleus-nucleus microscopic optical potentials at intermediate energies
International Nuclear Information System (INIS)
Hanna, K.M.; Kuhtina, I.N.; Lukyanov, K.V.; Lukyanov, V.K.; Zemlyanaya, E.V.; Slowinski, B.
2006-01-01
Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real V H and imaginary W H parts of the potential which reproduces the high-energy amplitude of scattering in the microscopic Glauber-Sitenko theory. Another template VDF is calculated within the standard double-folding model with the exchange term included. For either of the three tested potentials, the contribution of real and imaginary patterns is adjusted by introducing two fitted factors. Correspondingly, using numerical code ECIS, the elastic differential cross-sections were fitted to the experimental data on scattering of the 16,17 O heavy-ions at about hundred Mev/nucleon on various target-nuclei. The relativization effect is also included. The tables of the obtained factors which renormalize the strengths of the real and (or) imaginary parts of the calculated microscopic potentials are given
International Nuclear Information System (INIS)
Santoro, R.T.; Barnes, J.M.
1983-08-01
Neutron and gamma-ray spectra resulting from the interactions of approx. 14-MeV neutrons in laminated slabs of stainless steel type-304 and borated polyethylene have been calculated using the Monte Carlo code MCNP. The calculated spectra are compared with measured data as a function of slab thickness and material composition and as a function of detector location behind the slabs. Comparisons of the differential energy spectra are made for neutrons with energies above 850 keV and for gamma rays with energies above 750 keV. The measured neutron spectra and those calculated using Monte Carlo methods agree within 5% to 50% depending on the slab thickness and composition and neutron energy. The agreement between the measured and calculated gamma-ray energy spectra is also within this range. The MCNP data are also in favorable agreement with attenuated data calculated previously by discrete ordinates transport methods and the Monte Carlo code SAM-CE
Wagner, Michael M; Levander, John D; Brown, Shawn; Hogan, William R; Millett, Nicholas; Hanna, Josh
2013-01-01
This paper describes the Apollo Web Services and Apollo-SV, its related ontology. The Apollo Web Services give an end-user application a single point of access to multiple epidemic simulators. An end user can specify an analytic problem-which we define as a configuration and a query of results-exactly once and submit it to multiple epidemic simulators. The end user represents the analytic problem using a standard syntax and vocabulary, not the native languages of the simulators. We have demonstrated the feasibility of this design by implementing a set of Apollo services that provide access to two epidemic simulators and two visualizer services.
International Nuclear Information System (INIS)
Setti, Francesco; Bini, Ruggero; Lunardelli, Massimo; Bosetti, Paolo; Bruschi, Stefania; De Cecco, Mariolino
2012-01-01
Many contemporary works show the interest of the scientific community in measuring the shape of artefacts made by single point incremental forming. In this paper, we will present an algorithm able to detect feature points with a random pattern, check the compatibility of associations exploiting multi-stereo constraints and reject outliers and perform a 3D reconstruction by dense random patterns. The algorithm is suitable for a real-time application, in fact it needs just three images and a synchronous relatively fast processing. The proposed method has been tested on a simple geometry and results have been compared with a coordinate measurement machine acquisition. (paper)
Beyea, S D; Balcom, B J; Bremner, T W; Prado, P J; Cross, A R; Armstrong, R L; Grattan-Bellew, P E
1998-11-01
The removal of water from pores in hardened cement paste smaller than 50 nm results in cracking of the cement matrix due to the tensile stresses induced by drying shrinkage. Cracks in the matrix fundamentally alter the permeability of the material, and therefore directly affect the drying behaviour. Using Single-Point Imaging (SPI), we obtain one-dimensional moisture profiles of hydrated White Portland cement cylinders as a function of drying time. The drying behaviour of White Portland cement, is distinctly different from the drying behaviour of related concrete materials containing aggregates.
International Nuclear Information System (INIS)
Yang Hailiang; Qiu Aici; Zhang Jiasheng; Huang Jianjun; Sun Jianfeng
2002-01-01
The incident angles have a heavy effect on the intense pulsed electron beam energy deposition profile, energy deposition fraction and beam current transmission fraction in material. The author presents electron beam energy deposition profile and energy deposition fraction versus electron energy (0.5-2.0 MeV), at various incident angles for three aluminum targets of various thickness via theoretical calculation. The intense pulsed electron beam current transmission fractions versus electron energy (0.4-1.4 MeV) at various incident angles for three thickness of carbon targets were also theoretically calculated. The calculation results indicate that the deposition energy in unit mass of material surface layer increase with the rise of electron beam incident angle, and electron beam with low incident angle (closer to normal incident angle) penetrates deeper into the target material. The electron beams deposit more energy in unit mass of material surface layer at 60 degree-70 degree incident angle
International Nuclear Information System (INIS)
Mani, B. K.; Angom, D.; Latha, K. V. P.
2009-01-01
We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.
Calculation of nuclear data for incident energies to 200 MeV with the FKK-GNASH code system
International Nuclear Information System (INIS)
Chadwick, M.B.; Young, P.G.
1993-02-01
We describe how the FKK-GNASH code system has been extended to calculate nucleon-induced reactions up to 200 MeV, and used to predict (p,xn) and (p,xp) cross sections on 208 Pb at incident energies of 25, 45, 80 and 160 MeV, for an intermediate energy code intercomparison. Details of the reaction mechanisms calculated by FKK-GNASH are given, and the calculational procedure is described
Calculation for fission decay from heavy ion reactions at intermediate energies
International Nuclear Information System (INIS)
Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B.; Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C.; Fraenkel, Z.
1992-01-01
A detailed deexcitation calculation is presented for target residues resulting from intermediate-energy heavy ion reactions. The model involves an intranuclear cascade, subsequent fast nucleon emission, and final decay by statistical evaporation including fission. Results are compared to data from bombardments with Fe and Nb projectiles on targets of Ta, Au, and Th at 100 MeV/nucleon. The majority of observable features are reproduced with this simple approach, making obvious the need for involving new physical phenomena associated with multifragmentation or other collective dissipation mechanisms
Hartree-Fock calculation of nuclear binding energy of sodium isotopes
International Nuclear Information System (INIS)
Campi, X.; Flocard, H.
1975-01-01
Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr
Energy Technology Data Exchange (ETDEWEB)
Silva, Davi J.M.; Nunes, Carlos E.A.; Alves Filho, Hermes; Barros, Ricardo C., E-mail: davijmsilva@yahoo.com.br, E-mail: ceanunes@yahoo.com.br, E-mail: rcbarros@pq.cnpq.br [Secretaria Municipal de Educacao de Itaborai, RJ (Brazil); Universidade Estacio de Sa (UNESA), Rio de Janeiro, RJ (Brazil); Universidade do Estado do Rio de Janeiro (UERJ), Novra Friburgo, RJ (Brazil). Instituto Politecnico. Departamento de Modelagem Computacional
2017-11-01
Discussed here is the accuracy of approximate albedo boundary conditions for energy multigroup discrete ordinates (S{sub N}) eigenvalue problems in two-dimensional rectangular geometry for criticality calculations in neutron fission reacting systems, such as nuclear reactors. The multigroup (S{sub N}) albedo matrix substitutes approximately the non-multiplying media around the core, e.g., baffle and reflector, as we neglect the transverse leakage terms within these non-multiplying regions. Numerical results to a typical model problem are given to illustrate the accuracy versus the computer running time. (author)
Calculation of nonstationary gas-dynamic flows with periodic local supply of energy
International Nuclear Information System (INIS)
Mikhailova, N.V.; Myshetskaya, E.E.; Rakhimov, A.T.; Favorskii, A.P.
The paper considers the motion of a flow of gas with local supply of energy periodic in time. Solution of the problem in one-dimensional formulation in the approximation of an ideal nonviscous non-heat-conducting gas is carried out by numerical methods. The possibility of emergence of the flow into a periodic regime is established and the rate of this process is calculated. The character of the periodic structure is investigated in dependence on the frequency of the superimposition of perturbations and the Mach number in unperturbed flow of the gas
Calculation of thermodynamic functions of aluminum plasma for high-energy-density systems
International Nuclear Information System (INIS)
Shumaev, V. V.
2016-01-01
The results of calculating the degree of ionization, the pressure, and the specific internal energy of aluminum plasma in a wide temperature range are presented. The TERMAG computational code based on the Thomas–Fermi model was used at temperatures T > 105 K, and the ionization equilibrium model (Saha model) was applied at lower temperatures. Quantitatively similar results were obtained in the temperature range where both models are applicable. This suggests that the obtained data may be joined to produce a wide-range equation of state.
Calculation of the energy-dependent efficiency of gridded 3He fast-neutron ionization chambers
International Nuclear Information System (INIS)
Prussin, S.G.
1982-01-01
Research and development activities under this contract proceeded along several lines, including development of a gas jet facility for the transport and isolation of fission product activities with half lives in the range T/sub 1/2/ less than or equal to 2 sec, studies on the factors affecting the energy and timing resolution of gridded 3 He ionization detectors for delayed neutron spectroscopy and the development of simple models for calculation of the beta-decay characteristics of short-lived fission products near A = 90. Brief outlines of the activities in the areas are given
Ab initio theoretical calculations of the electronic excitation energies of small water clusters.
Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro
2011-12-14
A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.
Exchange interaction in the heavy rare-earth metals calculated from energy bands
International Nuclear Information System (INIS)
Lindgard, P.A.; Liu, S.H.
1973-01-01
The exchange interaction in the ordered phases was calculated and found to be significantly influenced by the magnetic perturbation of the conduction electron states. The exchange interaction is intrinsically temperature dependent and is anisotropic. The effect explains how it is possible to have a spiral phase of Tb, although spin wave measurements show no maximum in J/sub q/ for q not equal to 0. The energy difference between the ferromagnetic and spiral phases is of correct order of magnitude to be counterbalanced by the magnetoelastic energy. The wave vector dependent matrix element is found to be similar for Gd, Tb, Dy, and Er with a narrow central conduction electron contribution and a flat region. (U.S.)
Krylov subspace method for evaluating the self-energy matrices in electron transport calculations
DEFF Research Database (Denmark)
Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.
2008-01-01
We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...... calculations. Numerical tests within a density functional theory framework are provided to validate the accuracy and robustness of the proposed method, which in most cases is an order of magnitude faster than conventional methods.......We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...
De Beer, Stephanie B A; Glättli, Alice; Hutzler, Johannes; Vermeulen, Nico P E; Oostenbrink, Chris
2011-07-30
4-Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one-step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. Copyright © 2011 Wiley Periodicals, Inc.
Shi, Guangsha
Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the
Modine, N. A.; Wright, A. F.; Lee, S. R.
The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Methods for calculating energy and current requirements for industrial electron beam processing
International Nuclear Information System (INIS)
Cleland, M.R.; Farrell, J.P.
1976-01-01
The practical problems of determining electron beam parameters for industrial irradiation processes are discussed. To assist the radiation engineer in this task, the physical aspects of electron beam absorption are briefly described. Formulas are derived for calculating the surface dose in the treated material using the electron energy, beam current and the area thruput rate of the conveyor. For thick absorbers electron transport results are used to obtain the depth-dose distributions. From these the average dose in the material, anti D, and the beam power utilization efficiency, F/sub p/, can be found by integration over the distributions. These concepts can be used to relate the electron beam power to the mass thruput rate. Qualitatively, the thickness of the material determines the beam energy, the area thruput rate and surface dose determine the beam current while the mass thruput rate and average depth-dose determine the beam power requirements. Graphs are presented showing these relationships as a function of electron energy from 0.2 to 4.0 MeV for polystyrene. With this information, the determination of electron energy and current requirements is a relatively simple procedure
Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.
Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A
2015-10-26
Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations
Energy Technology Data Exchange (ETDEWEB)
Liu, Xiaoshi; Wu, Yong [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Li, Zhongyao, E-mail: lizyusst@gmail.com [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Gao, Yong [School of Science, Shanghai Second Polytechnic University, Shanghai 201209 (China)
2017-04-01
Highlights: • The gap of isolated ribbon is inversely proportional to the width of ribbon. • The gap of doped ribbon cannot be modeled by effective width approximation. • The fitted energy gap can match the experimental observations. • The doping results in a spin-polarized metallic-like band structure. - Abstract: The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons.
Calculation of absolute protein-ligand binding free energy using distributed replica sampling.
Rodinger, Tomas; Howell, P Lynne; Pomès, Régis
2008-10-21
Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.
Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region
International Nuclear Information System (INIS)
Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira
2004-01-01
We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear
Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan
2017-06-01
We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130
DEFF Research Database (Denmark)
Hasheminamin, Maryam; Agelidis, Vassilios; Ahmadi, Abdollah
2018-01-01
Voltage rise (VR) due to reverse power flow is an important obstacle for high integration of Photovoltaic (PV) into residential networks. This paper introduces and elaborates a novel methodology of an index-based single-point-reactive power-control (SPRPC) methodology to mitigate voltage rise by ...... system with high r/x ratio. Efficacy, effectiveness and cost study of SPRPC is compared to droop control to evaluate its advantages.......Voltage rise (VR) due to reverse power flow is an important obstacle for high integration of Photovoltaic (PV) into residential networks. This paper introduces and elaborates a novel methodology of an index-based single-point-reactive power-control (SPRPC) methodology to mitigate voltage rise...... by absorbing adequate reactive power from one selected point. The proposed index utilizes short circuit analysis to select the best point to apply this Volt/Var control method. SPRPC is supported technically and financially by distribution network operator that makes it cost effective, simple and efficient...
International Nuclear Information System (INIS)
Persliden, J.; Carlsson, G.A.
1984-01-01
In diagnostic examinations of the trunk and head, the energy imparted to the patient is related to the radiation risk. In this work, the energy imparted to laterally infinite, 10-300 mm thick water slabs by 5-300 keV photons is calculated using a Monte Carlo photon transport model. The energy imparted is also derived for energy spectra of primary photons relevant to diagnostic radiology. In addition to values of energy imparted, values of backscattered and transmitted energies, quantities primarily obtained in the transport calculations, are reported. Assumptions about coherent scattering are shown to be important for values of backscattered and transmitted energies but unimportant with respect to values of energy imparted. Comparisons are made with other Monte Carlo results from the literature. Discrepancies of 10-20% in some calculated quantities can be traced back to the use of different tabulations of interaction cross-sections by various authors. (author)
International Nuclear Information System (INIS)
Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III
1984-01-01
The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended
Calculation of double energy angle differential neutron albedos for radiation shielding applications
International Nuclear Information System (INIS)
Litaize, O.; Diop, C.M.; Nimal, J.C.
2000-01-01
Void radiation shielding problems can be dealt with albedo concept which is an alternative to the complex bringing into operation of the 'exact' transport method calculations (SN, Monte Carlo). Up to here, differential albedos are used for single reflections from walls in the NARCISSE-3 propagation albedo code developed at CEA and used for project calculations. For taking into account the neutron multiple reflections on lacunar medium walls, double energy-angle differential albedos are needed. TRIPOLI-4 neutral particle transport Monte Carlo code in three dimensional geometries, has been chosen to implement a double differential albedo calculus routine and therefore to generate albedo data for different kinds of medium. The surfacic estimator, which could be used, is not enough efficient because all neutrons do not contribute to the result. A new estimator is carried out. At each collision site, during the neutron history simulation, it allows to compute the probability of the neutron to go through the medium and to come through the reflection surface in the direction and at the energy considered. This estimator is about hundred times more efficient than the surfacic estimator. (author)
Fradi, Aniss
The ability to allocate the active power (MW) loading on transmission lines and transformers, is the basis of the "flow based" transmission allocation system developed by the North American Electric Reliability Council. In such a system, the active power flows must be allocated to each line or transformer in proportion to the active power being transmitted by each transaction imposed on the system. Currently, this is accomplished through the use of the linear Power Transfer Distribution Factors (PTDFs). Unfortunately, no linear allocation models exist for other energy transmission quantities, such as MW and MVAR losses, MVAR and MVA flows, etc. Early allocation schemes were developed to allocate MW losses due to transactions to branches in a transmission system, however they exhibited diminished accuracy, since most of them are based on linear power flow modeling of the transmission system. This thesis presents a new methodology to calculate Energy Transaction Allocation factors (ETA factors, or eta factors), using the well-known process of integration of a first derivative function, as well as consistent and well-established mathematical and AC power flow models. The factors give a highly accurate allocation of any non-linear system quantity to transactions placed on the transmission system. The thesis also extends the new ETA factors calculation procedure to restructure a new economic dispatch scheme where multiple sets of generators are economically dispatched to meet their corresponding load and their share of the losses.
Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data
Energy Technology Data Exchange (ETDEWEB)
Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.
1984-08-01
The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.
Dose calculation algorithm for the Department of Energy Laboratory Accreditation Program
International Nuclear Information System (INIS)
Moscovitch, M.; Tawil, R.A.; Thompson, D.; Rhea, T.A.
1991-01-01
The dose calculation algorithm for a symmetric four-element LiF:Mg,Ti based thermoluminescent dosimeter is presented. The algorithm is based on the parameterization of the response of the dosimeter when exposed to both pure and mixed fields of various types and compositions. The experimental results were then used to develop the algorithm as a series of empirical response functions. Experiments to determine the response of the dosimeter and to test the dose calculation algorithm were performed according to the standard established by the Department of Energy Laboratory Accreditation Program (DOELAP). The test radiation fields include: 137 Cs gamma rays, 90 Sr/ 90 Y and 204 Tl beta particles, low energy photons of 20-120 keV and moderated 252 Cf neutron fields. The accuracy of the system has been demonstrated in an official DOELAP blind test conducted at Sandia National Laboratory. The test results were well within DOELAP tolerance limits. The results of this test are presented and discussed
Heart rate calculation from ensemble brain wave using wavelet and Teager-Kaiser energy operator.
Srinivasan, Jayaraman; Adithya, V
2015-01-01
Electroencephalogram (EEG) signal artifacts are caused by various factors, such as, Electro-oculogram (EOG), Electromyogram (EMG), Electrocardiogram (ECG), movement artifact and line interference. The relatively high electrical energy cardiac activity causes EEG artifacts. In EEG signal processing the general approach is to remove the ECG signal. In this paper, we introduce an automated method to extract the ECG signal from EEG using wavelet and Teager-Kaiser energy operator for R-peak enhancement and detection. From the detected R-peaks the heart rate (HR) is calculated for clinical diagnosis. To check the efficiency of our method, we compare the HR calculated from ECG signal recorded in synchronous with EEG. The proposed method yields a mean error of 1.4% for the heart rate and 1.7% for mean R-R interval. The result illustrates that, proposed method can be used for ECG extraction from single channel EEG and used in clinical diagnosis like estimation for stress analysis, fatigue, and sleep stages classification studies as a multi-model system. In addition, this method eliminates the dependence of additional synchronous ECG in extraction of ECG from EEG signal process.
Multi-Group Covariance Data Generation from Continuous-Energy Monte Carlo Transport Calculations
International Nuclear Information System (INIS)
Lee, Dong Hyuk; Shim, Hyung Jin
2015-01-01
The sensitivity and uncertainty (S/U) methodology in deterministic tools has been utilized for quantifying uncertainties of nuclear design parameters induced by those of nuclear data. The S/U analyses which are based on multi-group cross sections can be conducted by an simple error propagation formula with the sensitivities of nuclear design parameters to multi-group cross sections and the covariance of multi-group cross section. The multi-group covariance data required for S/U analysis have been produced by nuclear data processing codes such as ERRORJ or PUFF from the covariance data in evaluated nuclear data files. However in the existing nuclear data processing codes, an asymptotic neutron flux energy spectrum, not the exact one, has been applied to the multi-group covariance generation since the flux spectrum is unknown before the neutron transport calculation. It can cause an inconsistency between the sensitivity profiles and the covariance data of multi-group cross section especially in resolved resonance energy region, because the sensitivities we usually use are resonance self-shielded while the multi-group cross sections produced from an asymptotic flux spectrum are infinitely-diluted. In order to calculate the multi-group covariance estimation in the ongoing MC simulation, mathematical derivations for converting the double integration equation into a single one by utilizing sampling method have been introduced along with the procedure of multi-group covariance tally
Energy Technology Data Exchange (ETDEWEB)
Konopacki, S.; Akbari, H.
2000-03-01
In 1997, the US Environmental Protection Agency (EPA) established the ''Heat Island Reduction Initiative'', to quantify the potential benefits of Heat Island Reduction (HIR) strategies (i.e., shade trees, reflective roofs, reflective pavements and urban vegetation) to reduce cooling energy use in buildings, lower the ambient air temperature and improve urban air quality in cities, and reduce CO2 emissions from power plants. Under this initiative, the Urban Heat Island Pilot Project (UHIPP) was created with the objective to investigate the potential of HIR strategies in residential and commercial buildings in three initial UHIPP cities: Baton Rouge, Sacramento and Salt Lake City. This paper summarizes our efforts to calculate the annual energy savings, peak power avoidance and annual C02 reduction of HIR strategies in the three initial cities. In this analysis, we focused on three building types that offer most savings potential: single-family residence, office and retail store. Each building type was characterized in detail by old or new construction and with a gas furnace or an electric heat pump. We defined prototypical building characteristics for each building type and simulated the impact of HIR strategies on building cooling and heating energy use and peak power demand using the DOE-2.IE model. Our simulations included the impact of (1) strategically-placed shade trees near buildings [direct effect], (2) use of high-albedo roofing material on building [direct effect], (3) combined strategies I and 2 [direct effect], (4) urban reforestation with high-albedo pavements and building surfaces [indirect effect] and (5) combined strategies 1, 2 and 4 [direct and indirect effects]. We then estimated the total roof area of air-conditioned buildings in each city using readily obtainable data to calculate the metropolitan-wide impact of HIR strategies. The results show, that in Baton Rouge, potential annual energy savings of $15M could be realized by
DCHAIN-SP 2001: High energy particle induced radioactivity calculation code
Energy Technology Data Exchange (ETDEWEB)
Kai, Tetsuya; Maekawa, Fujio; Kasugai, Yoshimi; Takada, Hiroshi; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kosako, Kazuaki [Sumitomo Atomic Energy Industries, Ltd., Tokyo (Japan)
2001-03-01
For the purpose of contribution to safety design calculations for induced radioactivities in the JAERI/KEK high-intensity proton accelerator project facilities, the DCHAIN-SP which calculates the high energy particle induced radioactivity has been updated to DCHAIN-SP 2001. The following three items were improved: (1) Fission yield data are included to apply the code to experimental facility design for nuclear transmutation of long-lived radioactive waste where fissionable materials are treated. (2) Activation cross section data below 20 MeV are revised. In particular, attentions are paid to cross section data of materials which have close relation to the facilities, i.e., mercury, lead and bismuth, and to tritium production cross sections which are important in terms of safety of the facilities. (3) User-interface for input/output data is sophisticated to perform calculations more efficiently than that in the previous version. Information needed for use of the code is attached in Appendices; the DCHAIN-SP 2001 manual, the procedures of installation and execution of DCHAIN-SP, and sample problems. (author)
The Development and Calculation of an Energy-saving Plant for Obtaining Water from Atmospheric Air
Uglanov, D. A.; Zheleznyak, K. E.; Chertykovsev, P. A.
2018-01-01
The article shows the calculation of characteristics of energy-efficient water generator from atmospheric air. This installation or the atmospheric water generator is the unique mechanism which produces safe drinking water by extraction it from air. The existing atmospheric generators allow to receive safe drinking water by means of process of condensation at air humidity at least equal to 35% and are capable to give to 25 liters of water in per day, and work from electricity. Authors offer to use instead of the condenser in the scheme of installation for increase volume of produced water by generator in per day, the following refrigerating machines: the vapor compression refrigerating machines (VCRM), the thermoelectric refrigerating machines (TRM) and the Stirling-cycle refrigerating machines (SRM). The paper describes calculation methods for each of refrigerating systems. Calculation of technical-and-economic indexes for the atmospheric water generator was carried out and the optimum system with the maximum volume of received water in per day was picked up. The atmospheric water generator which is considered in article will work from autonomous solar power station.
A Gaussian quadrature method for total energy analysis in electronic state calculations
Fukushima, Kimichika
This article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss-Legendre and Gauss-Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked-up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one-center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one-center integrals, sample calculations are carried out for Li2.
Energy Technology Data Exchange (ETDEWEB)
Landry, Guillaume; Reniers, Brigitte; Murrer, Lars; Lutgens, Ludy; Bloemen-Van Gurp, Esther; Pignol, Jean-Philippe; Keller, Brian; Beaulieu, Luc; Verhaegen, Frank [Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands); Department of Radiation Oncology, Sunnybrook Health Sciences Centre, University of Toronto, Toronto, Ontario M4N 3M5 (Canada); Departement de Radio-Oncologie et Centre de Recherche en Cancerologie, de l' Universite Laval, CHUQ, Pavillon L' Hotel-Dieu de Quebec, Quebec G1R 2J6 (Canada) and Departement de Physique, de Genie Physique et d' Optique, Universite Laval, Quebec G1K 7P4 (Canada); Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands) and Medical Physics Unit, McGill University, Montreal General Hospital, Montreal, Quebec H3G 1A4 (Canada)
2010-10-15
Purpose: The objective of this work is to assess the sensitivity of Monte Carlo (MC) dose calculations to uncertainties in human tissue composition for a range of low photon energy brachytherapy sources: {sup 125}I, {sup 103}Pd, {sup 131}Cs, and an electronic brachytherapy source (EBS). The low energy photons emitted by these sources make the dosimetry sensitive to variations in tissue atomic number due to the dominance of the photoelectric effect. This work reports dose to a small mass of water in medium D{sub w,m} as opposed to dose to a small mass of medium in medium D{sub m,m}. Methods: Mean adipose, mammary gland, and breast tissues (as uniform mixture of the aforementioned tissues) are investigated as well as compositions corresponding to one standard deviation from the mean. Prostate mean compositions from three different literature sources are also investigated. Three sets of MC simulations are performed with the GEANT4 code: (1) Dose calculations for idealized TG-43-like spherical geometries using point sources. Radial dose profiles obtained in different media are compared to assess the influence of compositional uncertainties. (2) Dose calculations for four clinical prostate LDR brachytherapy permanent seed implants using {sup 125}I seeds (Model 2301, Best Medical, Springfield, VA). The effect of varying the prostate composition in the planning target volume (PTV) is investigated by comparing PTV D{sub 90} values. (3) Dose calculations for four clinical breast LDR brachytherapy permanent seed implants using {sup 103}Pd seeds (Model 2335, Best Medical). The effects of varying the adipose/gland ratio in the PTV and of varying the elemental composition of adipose and gland within one standard deviation of the assumed mean composition are investigated by comparing PTV D{sub 90} values. For (2) and (3), the influence of using the mass density from CT scans instead of unit mass density is also assessed. Results: Results from simulation (1) show that variations
International Nuclear Information System (INIS)
Peterson, K.A.; Dunning, T.H. Jr.
1995-01-01
The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree
Energy Technology Data Exchange (ETDEWEB)
Park, Ho Jin; Cho, Jin Young [KAERI, Daejeon (Korea, Republic of); Kim, Kang Seog [Oak Ridge National Laboratory, Oak Ridge (United States); Hong, Ser Gi [Kyung Hee University, Yongin (Korea, Republic of)
2016-05-15
In this study, multi-group cross section libraries for the DeCART code were generated using a new procedure. The new procedure includes generating the RI tables based on the MC calculations, correcting the effective fission product yield calculations, and considering most of the fission products as resonant nuclides. KAERI (Korea Atomic Energy Research Institute) has developed the transport lattice code KARMA (Kernel Analyzer by Ray-tracing Method for fuel Assembly) and DeCART (Deterministic Core Analysis based on Ray Tracing) for a multi-group neutron transport analysis of light water reactors (LWRs). These codes adopt the method of characteristics (MOC) to solve the multi-group transport equation and resonance fixed source problem, the subgroup and the direct iteration method with resonance integral tables for resonance treatment. With the development of the DeCART and KARMA code, KAERI has established its own library generation system for a multi-group transport calculation. In the KAERI library generation system, the multi-group average cross section and resonance integral (RI) table are generated and edited using PENDF (point-wise ENDF) and GENDF (group-wise ENDF) produced by the NJOY code. The new method does not need additional processing because the MC method can handle any geometry information and material composition. In this study, the new method is applied to the dominant resonance nuclide such as U{sup 235} and U{sup 238} and the conventional method is applied to the minor resonance nuclides. To examine the newly generated multi-group cross section libraries, various benchmark calculations such as pin-cell, FA, and core depletion problem are performed and the results are compared with the reference solutions. Overall, the results by the new method agree well with the reference solution. The new procedure based on the MC method were verified and provided the multi-group library that can be used in the SMR nuclear design analysis.
A practical method to calculate the R1 index of waste-to-energy facilities.
Viganò, Federico
2018-03-01
According to Directive 98/2008/EC, the operation carried out by an incinerator of Municipal Solid Waste (MSW) is classified either as energy recovery (R1) or as disposal (D10) depending on the result achieved by the application of the R1 formula. In 2011 the DG Environment of the European Commission (EC) issued some non-binding guidelines on the interpretation of such a formula that clarified many aspects related to its application. A point not fully clarified by the EC guidelines is the determination of the energy contained in the treated waste (E W ). For this term of the formula, reference is made to the indirect method for the calculation of boiler thermal efficiency, as defined by the norm EN 12952-15. However, the application of such a norm to an entire year of operation of a Waste-to-Energy (WtE) boiler is not immediate. Therefore, a practical method for the calculation of the E W term has been developed in the framework of a collaboration between the MatER Study Centre and the Lombardy Region (Italy). The method is based on: (i) the identification of the most reliable data available from the Distributed Control System (DCS) of the plant; (ii) the definition of a control volume around the boiler(s) also based on the availability of data; (iii) the closure of the mass balance for such a control volume; (iv) the energy balance of the same control volume that gives, thus, the E W term of the R1 formula. The method has been applied in 2015-2016 to nine plants, generating a number of interesting data reported and discussed in this work, such as R1 index values, Lower Heating Values (LHV) of the treated wastes, main sources of energy losses in WtE boilers, etc. For one case study, discussed in detail in this work, the law of propagation of uncertainties has been applied according to the ISO/IEC Guide 98-3, leading to the assessment of the accuracy of the method, which resulted in ±2.4% with a confidence level of circa 95%. Copyright © 2017 Elsevier Ltd. All
Shi, Renhai
Organic polyalcohol and amine globular molecular crystal materials as phase change materials (PCMs) such as Pentaglycerine (PG-(CH3)C(CH 2OH)3), Tris(hydroxymethyl)aminomethane (TRIS-(NH2)C(CH 2OH)3), 2-amino-2methyl-1,3-propanediol (AMPL-(NH2)(CH3)C(CH2OH)2), and neopentylglycol (NPG-(CH3)2C(CH2OH) 2) can be considered to be potential candidates for thermal energy storage (TES) applications such as waste heat recovery, solar energy utilization, energy saving in buildings, and electronic device management during heating or cooling process in which the latent heat and sensible heat can be reversibly stored or released through solid state phase transitions over a range of temperatures. In order to understand the polymorphism of phase transition of these organic materials and provide more choice of materials design for TES, binary systems have been studied to lower the temperature of solid-state phase transition for the specific application. To our best knowledge, the study of ternary systems in these organic materials is limited. Based on this motivation, four ternary systems of PG-TRIS-AMPL, PG-TRIS-NPG, PG-AMPL-NPG, and TRIS-AMPL-NPG are proposed in this dissertation. Firstly, thermodynamic assessment with CALPHAD method is used to construct the Gibbs energy functions into thermodynamic database for these four materials based on available experimental results from X-Ray Diffraction (XRD) and Differential Scanning Calorimetry (DSC). The phase stability and thermodynamic characteristics of these four materials calculated from present thermodynamic database with CALPHAD method can match well the present experimental results from XRD and DSC. Secondly, related six binary phase diagrams of PG-TRIS, PG-AMPL, PG-NPG, TRIS-AMPL, TRIS-NPG, and AMPL-NPG are optimized with CALPHAD method in Thermo-Calc software based on available experimental results, in which the substitutional model is used and excess Gibbs energy is expressed with Redlich-Kister formalism. The
International Nuclear Information System (INIS)
Alsmiller, R.G. Jr.; Alsmiller, F.S.; Gabriel, T.A.; Hermann, O.W.; Bishop, B.L.
1988-01-01
The proposed Superconducting Super Collider (SSC) will have two circulating proton beams, each with an energy of 20 TeV. In order to perform detector and shield design calculations at these higher energies that are as accurate as possible, it is necessary to incorporate in the calculations the best available information on differential particle production from hadron-nucleus collisions. In this paper, the manner in which this has been done in the High-Energy Transport Code HETC will be described and calculated results obtained with the modified code will be compared with experimental data. 10 refs., 1 fig
CI+MBPT calculations of Ar I energies, g factors, and transition line strengths
Savukov, I. M.
2018-03-01
Excited states of noble gas atoms present certain challenges to atomic theory for several reasons: first, relativistic effects are important and LS coupling is not optimal; second, energy intervals can be quite small, leading to strong mixing of states; third, many-body perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the all-order coupled-cluster approach and particle-hole configuration-interaction many-body perturbation theory (CI-MBPT) with modified denominators. However, while these approaches were promising, the accuracy was still limited. In this paper, we calculate Ar I energies, g factors, and transition amplitudes using ab initio CI-MBPT with eight valence electrons to avoid the problem of slow convergence of MBPT due to strong interaction between 3p and 3s states. We also included in CI many dominant states obtained by double excitations of the ground state configuration. Thus perturbation corrections were needed only for 1s, 2s, 2p core electrons non-included in valence-valence CI, which are quite small. We found that energy, g factors, and electric dipole matrix elements are in reasonable agreement with experiments. It is noteworthy that the theory agreed well with accurately measured g factors. Experimental oscillator strengths have large uncertainty, so in some cases we made a comparison with average values.
Specific Effects of Ionizing Energy on the Displacement Damage Calculation in Insulators
International Nuclear Information System (INIS)
Vila, R.; Mota, F.; Ortiz, C. J.
2012-01-01
The level of damage expected in functional materials for future fusion reactors is generally much lower than structural materials, but the degradation of their physical properties is also generally observed at very low dose levels compared to the latter. Normally the properties of interest (DC Electrical resistivity, HF dielectric absorption, optical transmission etc.) degrade long before mechanical integrity is an issue. This weakness is in part related to the more important effects of ionizing energy on both, covalent and ionic, insulators or semiconductors. As irradiation in fission and fusion reactors (even spallation sources) also involves the participation of gamma radiation, it has to be taken into account for total damage calculation. In the case of ions, the energy partition provides the amount of electronic (ionizing) energy lost in the material. In general and regarding radiation, insulating materials can be divided in two groups depending on whether they experience radiolysis, (i.e. purely ionizing radiation can produce noticeable amounts of atomic displacements) or not. First group includes for example alkali halides and fluorides. But, although radiolysis is negligible in the second group (radiation-hard materials), collateral effects of ionizing radiation have been observed (when combined with displacement damage). Therefore it is important to make some comments about the concept and use of dpa (displacements per atom) in this large family of materials
International Nuclear Information System (INIS)
Chang, J.-K.; Nam, Y.-M.; Kim, J.-L.; Chang, S.-Y.; Kim, B.-H.
2001-01-01
The energy dependence of a CaSO 4 :Dy TL phosphor for 21 monoenergetic photons of energy ranging from 0.01 to 3 MeV was calculated by using MCNP4A code. The calculation results show good agreement with those of other authors within ± 5% relative error. Calculations and experiments are also performed to determine the energy dependence of CaSO 4 : Dy phosphor with Dy concentrations from 0.01 to 1.5 mol %, and with the compositions of TL-Teflon from 10 to 90 wt %. The calculated energy responses show good agreement with the experiment results within ± 20% relative error except for a concentration lower than 0.1 mol % Dy and the low energy regions of M30 (Eave.=20 keV) and M60 (Eave.=34 keV). For the TL-Teflon mixture, the energy dependence shows an decreasing trend with the increase of Teflon concentration in MCNP calculation but shows no dependence for TL-Teflon mixture proportions in experiment. These differences are due to the non-homogeneous distribution of Dy concentration and the effect of large grain size in the phosphors. The energy dependence of the 30 wt/o CaSO 4 (0.1 mol%;Dy) and 70 wt/o Teflon that is placed behind the filters of plastic, aluminum, copper, tin and lead with a thickness from 0.1 to 2 mm were calculated, respectively
The simulation calculation of acoustics energy transfer through the material structure
Directory of Open Access Journals (Sweden)
Zvolenský Peter
2016-01-01
Full Text Available The paper deals with the modification of the rail passenger coach floor design aimed at improvement of sound reduction index. Refurbishing was performed by using a new acoustic material with a filamentary microstructure. The materials proposed in research were compared by simulation calculation of acoustic energy transfer trough porous microstructure of filamentary material, and the effect of material porosity on sound reduction index and sound absorption coefficient were observed. This proposed filamentary material can be used in the railway bed structure, too. High degree of noise absorbing, resistance to climate conditions, low specific mass, enable to choose a system of low anti-noise barriers having similar properties as standard high anti-noise walls..
Calculation of the TeV prompt muon component in very high energy cosmic ray showers
International Nuclear Information System (INIS)
Battistoni, G.; Bloise, C.; Forti, C.; Tanzini, A.
1995-07-01
HEMAS-DPM is a Monte Carlo for the simulation of very high energy cosmic ray showers, which includes the DPMJET-II code based on the two component Dual Parton Model. DPMJET-II provides also charm production in agreement with data and, for p exceeding 5 GeV/c, with perturbative QCD results in hadron-nucleus and nucleus-nucleus interactions. In this respect, a new scheme has been considered for the inclusive production of D mesons at large p in hadronic collisions in the frame work of perturbative fragmentation functions, allowing an analysis at the NLO (next to leading order) level which goes beyond the fixed O(α s 3 ) perturbative theory of open charm production. HEMAS-DPM has been applied to the calculation of the prompt muon component for E μ ≥1 TeV in air showers considering the two extreme cases of primary protons and Fe nuclei
Automatic calculation of massive two-loop self-energies with XLOOPS
International Nuclear Information System (INIS)
Franzkowski, J.
1997-01-01
Within the program package XLOOPS it is possible to calculate self-energies up to the two-loop level for arbitrary massive particles. The program package -written in MAPLE (Char et al., Maple V Language Reference Manual (Springer, 1991); Char et al., Maple V Library Reference Manual (Springer, 1991)) - is designed to deal with the full tensor structure of the occurring integrals. This means that applications are not restricted to those cases where the reduction to scalars via equivalence theorem is allowed. The algorithms handle two-loop integrals analytically if this is possible. For those topologies where no analytic result for the general mass case is available, the diagrams are reduced to integral representations which encounter at most at two-fold integration. These integral representations are numerically stable and can be performed easily using VEGAS (Lepage, J. Comp. Phys. 27 (1978) 192; Lepage, Cornell Univ. Preprint CLNS-80/447 (1980)). (orig.)
International Nuclear Information System (INIS)
Spangler, S.E.; Sisolak, J.E.; Henderson, D.L.
1993-01-01
Two calculationally efficient methods have been developed to compute the induced radioactivity due to pulsed/intermittent irradiation histories as encountered in both magnetic and inertial fusion energy devices. The numerical algorithms are based on the linear chain method (Bateman Equations) and employ series reduction and matrix algebra. The first method models the case in which the irradiated materials are present throughout a series of irradiation pulses. The second method treats the case where a fixed amount of radioactive and transmuted material is created during each pulse. Analytical solutions are given for each method for a three nuclide linear chain. Numerical results and comparisons are presented for a select number of linear chains. (orig.)
International Nuclear Information System (INIS)
Van Wees, F.G.H.
1992-01-01
During the last few years the Business Unit ESC-Energy Studies of the Netherlands Energy Research Foundation (ECN) developed calculation programs to determine the economic efficiency of energy technologies, which programs support several studies for the Dutch Ministry of Economic Affairs. All these programs form the so-called BRET programs. One of these programs is ERWIN (Economische Rentabiliteit WINdenergiesystemen or in English: Economic Efficiency of Wind Energy Systems) of which an updated manual (ERWIN2) is presented in this report. An outline is given of the possibilities and limitations to carry out calculations with the model
Zwanziger, Ch.; Reinhold, J.
1980-02-01
The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.
International Nuclear Information System (INIS)
Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang
2014-01-01
The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling
Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang
2014-10-14
The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.
Calculating p-values and their significances with the Energy Test for large datasets
Barter, W.; Burr, C.; Parkes, C.
2018-04-01
The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.
Evoli, Stefania
2016-11-10
Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.
Martínez, G M; Rennó, N; Fischer, E; Borlina, C S; Hallet, B; de la Torre Juárez, M; Vasavada, A R; Ramos, M; Hamilton, V; Gomez-Elvira, J; Haberle, R M
2014-08-01
The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia ( I ) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼10 4 m 2 to ∼10 7 m 2 . Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼10 2 m 2 . We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I = 452 J m -2 K -1 s -1/2 (SI units used throughout this article) is found at YKB followed by PL with I = 306 and RCK with I = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars.
Voltage effect in PTCR ceramics: Calculation by the method of tilted energy band
International Nuclear Information System (INIS)
Fang Chao; Zhou Dongxiang; Gong Shuping
2010-01-01
A numerical model for the calculation of the electrical characteristics of donor-doped BaTiO 3 semiconducting ceramics is suggested. This paper established a differential equation about electron level on the base of Poisson equation, and solved the equation with Runge-Kutta method. Under extra electric field, electrical characteristics have been calculated by the method of tilted energy band. We have quantitatively computed the positive temperature coefficient of resistivity (PTCR) behavior of donor-doped BaTiO 3 semiconducting ceramics and its voltage effect, and further obtained non-linear current-voltage characteristics with different grain sizes at different temperature. The results pointed out that the resistance jumping is reduced with increasing electric field applied; current and voltage relation follows Ohm's law below Curie temperature, and exhibits strong non-linear above Curie temperature; the non-linear coefficient shows a maximum value at temperature the resistivity reaches maximum and with grain size closed to depletion region width. The results are compared with experimental data.
First-principles calculation of electronic energy level alignment at electrochemical interfaces
Energy Technology Data Exchange (ETDEWEB)
Azar, Yavar T.; Payami, Mahmoud, E-mail: mpayami@aeoi.org.ir
2017-08-01
Highlights: • Using DFT calculation, level shifts of TiO{sub 2} and ZnO at the interfaces with MeCN and DMF are determined. • Level shifts are obtained using potential difference between the surfaces of asymmetric slabs. • Solvent molecules give an up-shift to the levels that varies with coverage. • MD simulations show that at room temperatures the surface is not fully covered by the solvent molecules. - Abstract: Energy level alignment at solid–solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO{sub 2} and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.
International Nuclear Information System (INIS)
Costa, A M; Martins, M C; Santos, J P; Indelicato, P; Parente, F
2006-01-01
Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac-Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβ h 1 /Kβ h 3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations
International Nuclear Information System (INIS)
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-01-01
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N 4 ). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S ^2 〉 are also developed and tested
Shapley Value-Based Payment Calculation for Energy Exchange between Micro- and Utility Grids
Directory of Open Access Journals (Sweden)
Robin Pilling
2017-10-01
Full Text Available In recent years, microgrids have developed as important parts of power systems and have provided affordable, reliable, and sustainable supplies of electricity. Each microgrid is managed as a single controllable entity with respect to the existing power system but demands for joint operation and sharing the benefits between a microgrid and its hosting utility. This paper is focused on the joint operation of a microgrid and its hosting utility, which cooperatively minimize daily generation costs through energy exchange, and presents a payment calculation scheme for power transactions based on a fair allocation of reduced generation costs. To fairly compensate for energy exchange between the micro- and utility grids, we adopt the cooperative game theoretic solution concept of Shapley value. We design a case study for a fictitious interconnection model between the Mueller microgrid in Austin, Texas and the utility grid in Taiwan. Our case study shows that when compared to standalone generations, both the micro- and utility grids are better off when they collaborate in power exchange regardless of their individual contributions to the power exchange coalition.
Energy Technology Data Exchange (ETDEWEB)
Peng, Degao; Yang, Yang; Zhang, Peng [Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States); Yang, Weitao, E-mail: weitao.yang@duke.edu [Department of Chemistry and Department of Physics, Duke University, Durham, North Carolina 27708 (United States)
2014-12-07
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.
Classical calculation of the total ionization energy of helium-like atoms
International Nuclear Information System (INIS)
Karastoyanov, A.
1990-01-01
Quantum mechanics rejects the classical modelling of microworld. One of the reasons is that the Bohr's rules can not be applied for many-electron atoms and molecules. But the many-body problem in classical mechanics has no analytical solution even for 3 particles. Numerical solutions should be used. The quantum Bohr's rule expressing the moment of momentum conservation for two particles is invalid in more complicated cases. Yet Bohr reached some success for helium-like atoms. The Bohr's formula concerning helim-like atoms is deduced again in this paper and its practical reliability is analyzed with contemporary data. The binding energy of the system is obtained in the simple form E=(Z-1/4) 2 α 2 mc 2 , where Z is the atomic number, α - the fine structure constant, M - the electron mass and c - the light speed in vacuum. The calculated values are compared with experimental data on the total ionization energy of the helium-like atoms from 2 He 4 to 29 Cu 64 . The error decreases quickly with the increasing of atomic mass, reaching zero for Cu. This indicated that the main source of error is the nucleus motion. The role of other possible causes is analyzed and proves negligible. (author). 1 tab, 4 refs
Calculations for energies, transition rates, and lifetimes in Al-like Kr XXIV
Zhang, C. Y.; Si, R.; Liu, Y. W.; Yao, K.; Wang, K.; Guo, X. L.; Li, S.; Chen, C. Y.
2018-05-01
Using the second-order many-body perturbation theory (MBPT) method, a complete and accurate data set of excitation energies, lifetimes, wavelengths, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) line strengths, transition rates, and oscillator strengths for the lowest 880 levels arising from the 3l3 (0 ≤ l ≤ 2), 3l2 4l‧ (0 ≤ l ≤ 2, 0 ≤l‧ ≤ 3), 3s2 5 l (0 ≤ l ≤ 4), 3p2 5 l (0 ≤ l ≤ 1), and 3s3p5 l (0 ≤ l ≤ 4) configurations in Al-like Kr XXIV is provided. Comparisons are made with available experimental and theoretical results. Our calculated energies are expected to be accurate enough to facilitate identifications of observed lines involving the n = 4 , 5 levels. The complete data set is also useful for modeling and diagnosing fusion plasma.
Directory of Open Access Journals (Sweden)
Wim Buijs
2012-01-01
Full Text Available Quantum chemical calculations showed to be an excellent method to predict the electrochemical window of ionic liquids with reduction-resistant anions. A good correlation between the LUMO energy and the electrochemical window is observed. Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.
Calculation of neutron monitor reaction cross sections of {sup 90}Zr in energy region up to 100 MeV
Energy Technology Data Exchange (ETDEWEB)
Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
Many nuclear data for n + {sup 90}Zr reaction were calculated by using optical model evaporation model and exciton model. The program SPEC, including the first to the sixth particle emission processes, was used in our calculations. The calculated results show that the activation products {sup 89,88}Zr and {sup 88,87}Y are important neutron monitor reaction products for n + {sup 90}Zr reaction in energy range up to 100 MeV. (4 figs.).
International Nuclear Information System (INIS)
Zmijarevic, I.
1980-01-01
Space-energy distribution of resonance neutrons in reactor lattice cell was determined by solving the Boltzmann equation by spherical harmonics method applying P-3 approximation. Computer code SPLET used for these calculations is described. Resonance absorption and calculation of resonance integrals are described as well. Effective resonance integral values for U-238 resonance at 6.7 Ev are calculated for heavy water reactor cell with metal, oxide and carbide fuel elements
National Research Council Canada - National Science Library
Lakshminarayanan, G. R; Chen, Gary; Ames, Richard; Lee, Wai T; Wejsa, James L
2006-01-01
Laminac 4116 binder has been identified as a single point failure (SPF) material since it is being produced by only one company and there is a possibility that the company may discontinue production due to low product demand...
Energy Technology Data Exchange (ETDEWEB)
George, K.; Schweizer, T.
2008-01-01
This report details the methodology used by DOE to calculate levelized cost of wind energy and demonstrates the variation in COE estimates due to different financing assumptions independent of wind generation technology.
Experiment calculated ascertainment of factors affecting the energy release in IGR reactor core
International Nuclear Information System (INIS)
Kurpesheva, A.M.; Zhotabayev, Zh.R.
2006-01-01
Full text: At present energy supply resources problem is important. Nuclear reactors can, of course, solve this problem, but at the same time there is another issue, concerning safety exploitation of nuclear reactors. That is why, for the last seven years, such experiments as 'Investigation of the processes, conducting severe accidents with core melting' are being carried out at our IGR (impulse graphite reactor) reactor. Leaving out other difficulties of such experiments, it is necessary to notice, that such experiments require more accurate IGR core energy release calculations. The final aim of the present research is verification and correction of the existing method or creation of new method of IGR core energy release calculation. IGR reactor is unique and there is no the same reactor in the world. Therefore, application of the other research reactor methods here is quite useful. This work is based on evaluation of factors affecting core energy release (physical weight of experimental device, different configuration of reactor core, i.e. location of absorbers, initial temperature of core, etc), as well as interference of absorbers group. As it is known, energy release is a value of integral reactor power. During experiments with rays, Reactor power depends on currents of ion production chambers (IPC), located round the core. It is worth to notice that each ion production chamber (IPC) in the same start-up has its own ratio coefficient between IPC current and reactor present power. This task is complicated due to 'IPC current - reactor power' ratio coefficients, that change continuously, probably, because of new loading of experimental facility and different position of control rods. That is why, in order to try about reactor power, before every start-up, we have to re-determine the 'IPC current - reactor power' ratio coefficients for each ion production chamber (IPC). Therefore, the present work will investigate the behavior of ratio coefficient within the
DEFF Research Database (Denmark)
Mangiarotti, Alessio; Sona, Pietro; Ballestrero, Sergio
2012-01-01
Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are establi...
DEFF Research Database (Denmark)
Göksu, Ömer; Teodorescu, Remus; Bak-Jensen, Birgitte
2012-01-01
As more renewable energy sources, especially more wind turbines are installed in the power system, analysis of the power system with the renewable energy sources becomes more important. Short-circuit calculation is a well known fault analysis method which is widely used for early stage analysis...
Liu, Lili
2014-06-01
Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.
Liu, Lili; Wang, Rui; Wu, Xiaozhi; Gan, Liyong; Wei, Qunyi
2014-01-01
Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Bush, C.A.; Rao, B.N.N.
1986-01-01
The 1 H NMR spectra of AFGP's ranging in molecular weight from 2600 to 30,000 Daltons isolated from several different species of polar fish have been measured. The spectrum of AFGP 1-4 from Pagothenia borchgrevinki with an average of 30 repeating subunits has a single resonance for each proton of the glycotripeptide repeating unit, (ala-[gal-(β-1→3) galNAc-(α--O-]thr-ala)/sub n/. Its 1 H NMR spectrum including resonances of the amide protons has been completely assigned. Coupling constants and nuclear Overhauser enhancements (n.O.e.) between protons on distant residues imply conformational order. The 2600 dalton molecular weight glycopeptides (AFGP-8) have pro in place of ala at certain specific points in the sequence and AFGP-8R of Eleginus gracilis has arg in place of one thr. The resonances of pro and arg were assigned by decoupling. The resonances of the carboxy and amino terminals have distinct chemical shifts and were assigned in AFGP-8 of Boreogadus saida by titration. n.O.e. between α--protons and amide protons of the adjacent residue (sequential n.O.e.) were used in assignments of additional resonances and to assign the distinctive resonances of thr followed by pro. Conformational energy calculations on the repeating glycotripeptide subunit of AFGP show that the α--glucosidic linkage has a fixed conformation while the β--linkage is less rigid. A conformational model for AFGP 1-4, which is based on the calculations has the peptide in an extended left-handed helix with three residues per turn similar to polyproline II. The model is consistent with CD data, amide proton coupling constants, temperature dependence of amide proton chemical shifts
Electron propagator calculations on the ionization energies of CrH -, MnH - and FeH -
Lin, Jyh-Shing; Ortiz, J. V.
1990-08-01
Electron propagator calculations with unrestricted Hartree-Fock reference states yield the ionization energies of the title anions. Spin contamination in the anionic reference state is small, enabling the use of second-and third-order self-energies in the Dyson equation. Feynman-Dyson amplitudes for these ionizations are essentially identical to canonical spin-orbitals. For most of the final states, these consist of an antibonding combination of an sp metal hybrid, polarized away from the hydrogen, and hydroegen s functions. In one case, the Feynman-Dyson amplitude consists of nonbonding d functions. Calculated ionization energies are within 0.5 eV of experiment.
International Nuclear Information System (INIS)
Kazarnovskij, M.V.; Matushko, G.K.; Matushko, V.L.; Par'ev, Eh.Ya.; Serezhnikov, S.V.
1981-01-01
The problem on propagation of the internuclear cascade initiated by nucleons of 0.1-1 GeV energy in accelerator schielding is solved approximately in the analytical form. Analytical expressions for the function of spatial, angular and energy distribution of the flux density of nucleons with the energy above 20 MeV and some functionals from it are obtained. The results of the calculations obtained by the developed methods are compared with calculations obtained by the method of direct simulation. It is shown that at the atomic mass of shielding material [ru
Theoretical calculation of n + {sup 59}Co reaction in energy region up to 100 MeV
Energy Technology Data Exchange (ETDEWEB)
Qingbiao, Shen; Baosheng, Yu; Dunjiu, Cai [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
A set of neutron optical potential parameters for {sup 59}Co in energy region of 2{approx}100 MeV was obtained based on concerned experimental data. Various cross sections of n + {sup 59}Co reactions were calculated and predicted. The calculated results show that the activation products {sup 58,57}Co, {sup 59}Fe and {sup 56}Mn are main neutron monitor reaction products for n + {sup 59}Co reaction in energy range up to 100 MeV. {sup 54}Mn production reaction can be a promising neutron monitor reaction in the energy region from 30 to 100 MeV. (6 figs.).
International Nuclear Information System (INIS)
Gel'fand, E.K.; Man'ko, B.V.; Serov, A.Ya.; Sychev, B.S.
1979-01-01
A complex of programs for modelling various radiation situations at high energy proton accelerators is considered. The programs are divided into there main groups according to their purposes. The first group includes programs for preparing constants describing the processes of different particle interaction with a substanc The second group of programs calculates the complete function of particle distribution arising in shields under irradiation by high energy nucleons. Concrete radiation situations arising at high energy proton accelerators are calculated by means of the programs of the third group. A list of programs as well as their short characteristic are given
Energy Technology Data Exchange (ETDEWEB)
Goebel, W
1984-06-01
During the winter season the process energy consumption of biomass conversion plants is relatively high. Apart from the quantity and temperature of manures and insulation of the fermentation tank the process energy consumption depends on the efficiency of the heating system. Moreover, heat losses decide on the required quantities of process energy. Compared with the process energy consumption the electric power consumption of the engines supplying the biomass conversion plant is relatively low. Along with calculations tests and measurements in a biomass conversion plant during the winter season of 1981/1982 give access to the interrelation between process energy and electric power consumption.
International Nuclear Information System (INIS)
Tsovbun, V.I.
1977-01-01
Computer calculations have been performed to extend the data available on energy and angular distribution of the 10 MeV electron bremsrahlung into a higher angle region. The ETRAN-16D program developed by R.G.Berger for calculation of electron-photon cascades passing through matter using computers IBM-360 and UNIVAC-1108 was modified to operate with the CDC-6500 computer. A brief summary of the program is provided. An angular distribution of the bremsstrahlung dose absorbed in the air has been also calculated. The results extended into the 90-180 deg region can be used to calculate the biological shield of electron accelerators
International Nuclear Information System (INIS)
Yuan, X.H.; Zhao, G.P.; Yue, Ming; Ye, L.N.; Xia, J.; Zhang, X.C.; Chang, J.
2013-01-01
In this paper, the magnetic reversal process, hysteresis loops and energy products for exchange-coupled Nd 2 Fe 14 B/α-Fe bilayers are studied systematically by a three-dimensional (3D) model. The 3D calculations are numerically solved using the finite difference method, where the results are carefully compared with those calculated by one-dimensional (1D) model. It is found that the calculated hysteresis loops and energy products based on the two methods are consistent with each other. Both nucleation fields and coercivities decrease monotonically as the soft layer thickness L s increases. In addition, the calculated spatial distributions of magnetization orientations in the thickness direction at various applied fields based on both methods signify a three-step magnetic reversal process, which are nucleation, growth and displacement of the domain wall. The calculated magnetic orientations within the film plane, however, are totally different according to the two methods. The 3D calculation exhibits a process of vortex formation and annihilation. On the other hand, the 1D calculation gives a quasi-coherent one, where magnetization orientation is coherent in the film plane and varies in the thickness direction. This new reversal mechanism displayed in the film plane has a systematic influence on the nucleation fields, coercivity and energy products. - Highlights: • Consistent hysteresis loops and energy products for 3D and 1D calculation. • Domain wall formation, evolution and displacement perpendicular to the film plane. • Vortex formation, annihilation and better loop squareness in 3D calculation. • Larger nucleation fields, remanence and smaller coercivity in 3D calculation
The nucleon as a test case to calculate vector-isovector form factors at low energies
Leupold, Stefan
2018-01-01
Extending a recent suggestion for hyperon form factors to the nucleon case, dispersion theory is used to relate the low-energy vector-isovector form factors of the nucleon to the pion vector form factor. The additionally required input, i.e. the pion-nucleon scattering amplitudes are determined from relativistic next-to-leading-order (NLO) baryon chiral perturbation theory including the nucleons and optionally the Delta baryons. Two methods to include pion rescattering are compared: a) solving the Muskhelishvili-Omnès (MO) equation and b) using an N/D approach. It turns out that the results differ strongly from each other. Furthermore the results are compared to a fully dispersive calculation of the (subthreshold) pion-nucleon amplitudes based on Roy-Steiner (RS) equations. In full agreement with the findings from the hyperon sector it turns out that the inclusion of Delta baryons is not an option but a necessity to obtain reasonable results. The magnetic isovector form factor depends strongly on a low-energy constant of the NLO Lagrangian. If it is adjusted such that the corresponding magnetic radius is reproduced, then the results for the corresponding pion-nucleon scattering amplitude (based on the MO equation) agree very well with the RS results. Also in the electric sector the Delta degrees of freedom are needed to obtain the correct order of magnitude for the isovector charge and the corresponding electric radius. Yet quantitative agreement is not achieved. If the subtraction constant that appears in the solution of the MO equation is not taken from nucleon+Delta chiral perturbation theory but adjusted such that the electric radius is reproduced, then one obtains also in this sector a pion-nucleon scattering amplitude that agrees well with the RS results.
The nucleon as a test case to calculate vector-isovector form factors at low energies
Energy Technology Data Exchange (ETDEWEB)
Leupold, Stefan [Uppsala Universitet, Institutionen foer Fysik och Astronomi, Uppsala (Sweden)
2018-01-15
Extending a recent suggestion for hyperon form factors to the nucleon case, dispersion theory is used to relate the low-energy vector-isovector form factors of the nucleon to the pion vector form factor. The additionally required input, i.e. the pion-nucleon scattering amplitudes are determined from relativistic next-to-leading-order (NLO) baryon chiral perturbation theory including the nucleons and optionally the Delta baryons. Two methods to include pion rescattering are compared: a) solving the Muskhelishvili-Omnes (MO) equation and b) using an N/D approach. It turns out that the results differ strongly from each other. Furthermore the results are compared to a fully dispersive calculation of the (subthreshold) pion-nucleon amplitudes based on Roy-Steiner (RS) equations. In full agreement with the findings from the hyperon sector it turns out that the inclusion of Delta baryons is not an option but a necessity to obtain reasonable results. The magnetic isovector form factor depends strongly on a low-energy constant of the NLO Lagrangian. If it is adjusted such that the corresponding magnetic radius is reproduced, then the results for the corresponding pion-nucleon scattering amplitude (based on the MO equation) agree very well with the RS results. Also in the electric sector the Delta degrees of freedom are needed to obtain the correct order of magnitude for the isovector charge and the corresponding electric radius. Yet quantitative agreement is not achieved. If the subtraction constant that appears in the solution of the MO equation is not taken from nucleon+Delta chiral perturbation theory but adjusted such that the electric radius is reproduced, then one obtains also in this sector a pion-nucleon scattering amplitude that agrees well with the RS results. (orig.)
International Nuclear Information System (INIS)
Balzer, Matthias
2008-01-01
The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)
Alherz, Abdulaziz; Lim, Chern-Hooi; Hynes, James T; Musgrave, Charles B
2018-01-25
We propose a method to approximate the kinetic properties of hydride donor species by relating the nucleophilicity (N) of a hydride to the activation free energy ΔG ⧧ of its corresponding hydride transfer reaction. N is a kinetic parameter related to the hydride transfer rate constant that quantifies a nucleophilic hydridic species' tendency to donate. Our method estimates N using quantum chemical calculations to compute ΔG ⧧ for hydride transfers from hydride donors to CO 2 in solution. A linear correlation for each class of hydrides is then established between experimentally determined N values and the computationally predicted ΔG ⧧ ; this relationship can then be used to predict nucleophilicity for different hydride donors within each class. This approach is employed to determine N for four different classes of hydride donors: two organic (carbon-based and benzimidazole-based) and two inorganic (boron and silicon) hydride classes. We argue that silicon and boron hydrides are driven by the formation of the more stable Si-O or B-O bond. In contrast, the carbon-based hydrides considered herein are driven by the stability acquired upon rearomatization, a feature making these species of particular interest, because they both exhibit catalytic behavior and can be recycled.
A test plan for an on-line whole building energy calculator
Energy Technology Data Exchange (ETDEWEB)
Purdy, J.; Ferguson, A.; Mombourquette, S.; Haddad, K.; Lopez, P.; Wyndham-Wheeler, P.; Henry, S. [CANMET Energy Technology Centre, Natural Resources, Ottawa, Ont. (Canada)
2008-04-15
This paper presents the testing of a dynamic on-line whole-building energy calculator. The tool consists of a web-based interface for user inputs; an application to create the simulation input files from these user inputs; a simulation engine; and an application for passing the simulation engine output back to the interface and user. A detailed test protocol, composed of three parts, was developed as part of the software development process for quality assurance purposes. This paper will present the tasks specific to the development of the simulation engine, including, the definition of the required user inputs, the creation of default house archetypes, and the definition of the results to be presented to the user. It will also investigate the three parts of the test plan as well as the task automation tools developed to facilitate the testing. The use of these tools proved very useful given the large number of combinations of user inputs at the web interface and input files to the simulation engine. The findings show the importance of having a detailed and comprehensive test protocol during the software development phase. (author)
International Nuclear Information System (INIS)
Miyasaka, Yasuhiko
1979-01-01
The fuel used for the research reactors of Japan Atomic Energy Research Institute (JAERI) is presently highly enriched uranium of 93%. However, the U.S. government (the supplier of fuel) is claiming to utilize low or medium enriched uranium from the viewpoint of resistivity to nuclear proliferation, and the availability of highly enriched uranium is becoming hard owing to the required procedure. This report is described on the results of nuclear calculation which is the basis of fuel design in the countermeasures to the reduction of enrichment. The basic conception in the reduction of enrichment is three-fold: to lower the latent potential of nuclear proliferation as far as possible, to hold the present reactor performance as far as possible, and to limit the reduction in the range which is not accompanied by the modification of reactor core construction and cooling system. This time, the increase of the density and thickness of fuel plates and the effect of enrichment change to 45% on reactivity and neutron flux were investigated. The fuel of UAl sub(x) - Al system was assumed, which was produced by powder metallurgical method. The results of investigations on JRR-2 and JMTR reactors revealed that 45% enriched fuel does not affect the performances much. However, deterioration of the performances is not neglegible if further reduction is needed. In future, the influence of the burn-up effect of fuel on the life of reactor cores must be investigated. (Wakatsuki, Y.)
Quantum computing applied to calculations of molecular energies: CH2 benchmark.
Veis, Libor; Pittner, Jiří
2010-11-21
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum FCI algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH(2) molecule. This molecule was chosen as a benchmark, since its two lowest lying (1)A(1) states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.
Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle
2015-06-09
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
2016-01-01
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
Directory of Open Access Journals (Sweden)
Yingying Wei
2015-10-01
Full Text Available The purpose of this article is to investigate the influences of carbon fibers on the fracture mechanism of carbon fibers both in macroscopic view and microscopic view by using single-point flying cutting method. Cutting tools with three different materials were used in this research, namely, PCD (polycrystalline diamond tool, CVD (chemical vapor deposition diamond thin film coated carbide tool and uncoated carbide tool. The influence of fiber orientation on the cutting force and fracture topography were analyzed and conclusions were drawn that cutting forces are not affected by cutting speeds but significantly influenced by the fiber orientation. Cutting forces presented smaller values in the fiber orientation of 0/180° and 15/165° but the highest one in 30/150°. The fracture mechanism of carbon fibers was studied in different cutting conditions such as 0° orientation angle, 90° orientation angle, orientation angles along fiber direction, and orientation angles inverse to the fiber direction. In addition, a prediction model on the cutting defects of carbon fiber reinforced plastic was established based on acoustic emission (AE signals.
Directory of Open Access Journals (Sweden)
Luis Marcelo Lozano-Sánchez
2018-04-01
Full Text Available Sheets of polycaprolactone (PCL and ultra-high molecular weight polyethylene (UHMWPE were fabricated and shaped by the Single-Point Incremental Forming process (SPIF. The performance of these biocompatible polymers in SPIF was assessed through the variation of four main parameters: the diameter of the forming tool, the spindle speed, the feed rate, and the step size based on a Box–Behnken design of experiments of four variables and three levels. The design of experiments allowed us to identify the parameters that most affect the forming of PCL and UHMWPE. The study was completed by means of a deep characterization of the thermal and structural properties of both polymers. These properties were correlated to the performance of the polymers observed in SPIF, and it was found that the polymer chains are oriented as a consequence of the SPIF processing. Moreover, by X-ray diffraction it was proved that polymer chains behave differently on each surface of the fabricated parts, since the chains on the surface in contact with the forming tool are oriented horizontally, while on the opposite surface they are oriented in the vertical direction. The unit cell of UHMWPE is distorted, passing from an orthorhombic cell to a monoclinic due to the slippage between crystallites. This slippage between crystallites was observed in both PCL and UHMWPE, and was identified as an alpha star thermal transition located in the rubbery region between the glass transition and the melting point of each polymer.
Kim, Taehong; O'Neal, Dennis L; Ortiz, Carlos
2006-09-01
Air duct systems in nuclear facilities must be monitored with continuous sampling in case of an accidental release of airborne radionuclides. The purpose of this work is to identify the air sampling locations where the velocity and contaminant concentrations fall below the 20% coefficient of variation required by the American National Standards Institute/Health Physics Society N13.1-1999. Experiments of velocity and tracer gas concentration were conducted on a generic "T" mixing system which included combinations of three sub ducts, one main duct, and air velocities from 0.5 to 2 m s (100 to 400 fpm). The experimental results suggest that turbulent mixing provides the accepted velocity coefficients of variation after 6 hydraulic diameters downstream of the T-junction. About 95% of the cases achieved coefficients of variation below 10% by 6 hydraulic diameters. However, above a velocity ratio (velocity in the sub duct/velocity in the main duct) of 2, velocity profiles were uniform in a shorter distance downstream of the T-junction as the velocity ratio went up. For the tracer gas concentration, the distance needed for the coefficients of variation to drop 20% decreased with increasing velocity ratio due to the sub duct airflow momentum. The results may apply to other duct systems with similar geometries and, ultimately, be a basis for selecting a proper sampling location under the requirements of single point representative sampling.
Li, Xingchang; Zhang, Zhiyu; Hu, Haifei; Li, Yingjie; Xiong, Ling; Zhang, Xuejun; Yan, Jiwang
2018-04-01
On-machine measurements can improve the form accuracy of optical surfaces in single-point diamond turning applications; however, commercially available linear variable differential transformer sensors are inaccurate and can potentially scratch the surface. We present an on-machine measurement system based on capacitive displacement sensors for high-precision optical surfaces. In the proposed system, a position-trigger method of measurement was developed to ensure strict correspondence between the measurement points and the measurement data with no intervening time-delay. In addition, a double-sensor measurement was proposed to reduce the electric signal noise during spindle rotation. Using the proposed system, the repeatability of 80-nm peak-to-valley (PV) and 8-nm root-mean-square (RMS) was achieved through analyzing four successive measurement results. The accuracy of 109-nm PV and 14-nm RMS was obtained by comparing with the interferometer measurement result. An aluminum spherical mirror with a diameter of 300 mm was fabricated, and the resulting measured form error after one compensation cut was decreased to 254 nm in PV and 52 nm in RMS. These results confirm that the measurements of the surface form errors were successfully used to modify the cutting tool path during the compensation cut, thereby ensuring that the diamond turning process was more deterministic. In addition, the results show that the noise level was significantly reduced with the reference sensor even under a high rotational speed.
Wei, Yingying; An, Qinglong; Cai, Xiaojiang; Chen, Ming; Ming, Weiwei
2015-10-02
The purpose of this article is to investigate the influences of carbon fibers on the fracture mechanism of carbon fibers both in macroscopic view and microscopic view by using single-point flying cutting method. Cutting tools with three different materials were used in this research, namely, PCD (polycrystalline diamond) tool, CVD (chemical vapor deposition) diamond thin film coated carbide tool and uncoated carbide tool. The influence of fiber orientation on the cutting force and fracture topography were analyzed and conclusions were drawn that cutting forces are not affected by cutting speeds but significantly influenced by the fiber orientation. Cutting forces presented smaller values in the fiber orientation of 0/180° and 15/165° but the highest one in 30/150°. The fracture mechanism of carbon fibers was studied in different cutting conditions such as 0° orientation angle, 90° orientation angle, orientation angles along fiber direction, and orientation angles inverse to the fiber direction. In addition, a prediction model on the cutting defects of carbon fiber reinforced plastic was established based on acoustic emission (AE) signals.
Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN
Jones, R; Gutiérrez-Sosa, A; Bangert, U; Heggie, M I; Blumenau, A T; Frauenheim, T; Briddon, P R
2002-01-01
First-principles calculations of electron energy loss (EEL) spectra for bulk GaN and diamond are compared with experimental spectra acquired with a scanning tunnelling electron microscope offering ultra-high-energy resolution in low-loss energy spectroscopy. The theoretical bulk low-loss EEL spectra, in the E sub g to 10 eV range, are in good agreement with experimental data. Spatially resolved spectra from dislocated regions in both materials are distinct from bulk spectra. The main effects are, however, confined to energy losses lying above the band edge. The calculated spectra for low-energy dislocations in diamond are consistent with the experimental observations, but difficulties remain in understanding the spectra of threading dislocations in GaN.
Calculation of the energy spectrum of atmospheric gamma-rays between 1 and 1000 MeV
International Nuclear Information System (INIS)
Martin, I.M.; Dutra, S.L.G.; Palmeira, R.A.R.
The energy spectrum of atmospheric gamma-rays at 4 g/cm 2 has been calculated for cut-off rigidities of 4.5, 10 and 16 GV. The considered processes for the production of these gamma-rays were the π 0 decay plus the bremsstrahlung from primary, secondary like splash and re-entrant albedo electrons. The calculations indicated that the spectrum could be fitted to a power law in energy, with the exponential index varying from 1.1 in the energy range 1 - 10 MeV, to 1.4 in the energy range 10 - 200 MeV and 1.8 in the energy range 200 - 1000 MeV. These results are discussed [pt
International Nuclear Information System (INIS)
Tan Zhenyu; Xia Yueyuan; Liu Xiangdong; Zhao Mingwen; Zhang Liming
2009-01-01
A new calculation of the stopping powers (SP) and inelastic mean free paths (IMFP) for electrons in toluene at energies below 10 keV has been presented. The calculation is based on the dielectric model and on an empirical evaluation approach of optical energy loss function (OELF). The reliability for the evaluated OELFs of several hydrocarbons with available experimental optical data has been systematically checked. For toluene, using the empirical OELF, the evaluated mean ionization potential, is compared with that given by Bragg's rule, and the calculated SP at 10 keV is also compared with the Bethe-Bloch prediction. The present results for SP and IMFP provide an alternative basic data for the study on the energy deposition of low-energy electrons transport through toluene, and also show that the method used in this work may be a good one for evaluating the SP and IMFP for hydrocarbons
URR-PACK: Calculating Self-Shielding in the Unresolved Resonance Energy Range
International Nuclear Information System (INIS)
Cullen, Dermott E.; Trkov, Andrej
2016-07-01
This report describes HOW to calculate self-shielding in the unresolved resonance region (URR), in terms of the computer codes we provide to allow a user to do these calculations himself. Here we only describe HOW to calculate; a longer companion report describes in detail WHY it is necessary to include URR self-shielding.
Wei, Qichao; Zhao, Weilong; Yang, Yang; Cui, Beiliang; Xu, Zhijun; Yang, Xiaoning
2018-03-19
Considerable interest in characterizing protein/peptide-surface interactions has prompted extensive computational studies on calculations of adsorption free energy. However, in many cases, each individual study has focused on the application of free energy calculations to a specific system; therefore, it is difficult to combine the results into a general picture for choosing an appropriate strategy for the system of interest. Herein, three well-established computational algorithms are systemically compared and evaluated to compute the adsorption free energy of small molecules on two representative surfaces. The results clearly demonstrate that the characteristics of studied interfacial systems have crucial effects on the accuracy and efficiency of the adsorption free energy calculations. For the hydrophobic surface, steered molecular dynamics exhibits the highest efficiency, which appears to be a favorable method of choice for enhanced sampling simulations. However, for the charged surface, only the umbrella sampling method has the ability to accurately explore the adsorption free energy surface. The affinity of the water layer to the surface significantly affects the performance of free energy calculation methods, especially at the region close to the surface. Therefore, a general principle of how to discriminate between methodological and sampling issues based on the interfacial characteristics of the system under investigation is proposed. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
International Nuclear Information System (INIS)
Sin, M. W.; Kim, M. H.
2002-01-01
To calculate total dose effect on semi-conductor devices in satellite for a period of space mission effectively, two approximate calculation models for a comic radiation shielding were proposed. They are a sectoring method and a chord-length distribution method. When an approximate method was applied in this study, complex structure of satellite was described into multiple 1-dimensional slabs, structural materials were converted to reference material(aluminum), and the pre-calculated dose-depth conversion function was introduced to simplify the calculation process. Verification calculation was performed for orbit location and structure geometry of KITSAT-1 and compared with detailed 3-dimensional calculation results and experimental values. The calculation results from approximate method were estimated conservatively with acceptable error. However, results for satellite mission simulation were underestimated in total dose rate compared with experimental values
Energy Technology Data Exchange (ETDEWEB)
Sin, M. W.; Kim, M. H. [Kyunghee Univ., Yongin (Korea, Republic of)
2002-10-01
To calculate total dose effect on semi-conductor devices in satellite for a period of space mission effectively, two approximate calculation models for a comic radiation shielding were proposed. They are a sectoring method and a chord-length distribution method. When an approximate method was applied in this study, complex structure of satellite was described into multiple 1-dimensional slabs, structural materials were converted to reference material(aluminum), and the pre-calculated dose-depth conversion function was introduced to simplify the calculation process. Verification calculation was performed for orbit location and structure geometry of KITSAT-1 and compared with detailed 3-dimensional calculation results and experimental values. The calculation results from approximate method were estimated conservatively with acceptable error. However, results for satellite mission simulation were underestimated in total dose rate compared with experimental values.
Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S
2010-09-01
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.
Energy Technology Data Exchange (ETDEWEB)
Takeda, Y; Sugimoto, M; Sugiyama, K [Tohoku Univ., Sendai (Japan). Faculty of Engineering
1978-12-01
Calculated angular distributions and energy spectra from 14.8 MeV neutron induced (n,2n) reactions based on a simple evaporation model were obtained by means of the Monte Carlo method. It was ascertained that the effects on the spectra of the method of determining the nuclear temperature and the value of the level density parameter are much smaller than those of the reaction Q-value and the nuclear mass. As a check on the calculational procedure, results of similar calculations were compared with the experimental recoil escape efficiency for /sup 27/Al(n,..cap alpha..)/sup 24/Na reaction. Distortions of the energy spectra in thick target materials were also obtained. These results suggest that this model is fully applicable to the calculation of primary knock-on atoms distributions from various nuclear reactions.
The rhetoric of calculations. Economical arguments for development of new energy technologies
International Nuclear Information System (INIS)
Solli, Joeran
2004-01-01
The thesis discusses the theoretical economics and social factors for development of new energy technologies and has chapter on: New energy technologies in an economical and political change, technology development from innovation economy to economical sociology, opinion formation in the energy sector, establishing energy economical discussion, economy as pidgin, financial factors, forming social education and market power versus language strife
Patterson, C H
2012-09-07
Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.
Calculations on Electron Capture in Low Energy Ion-Molecule Collisions
Energy Technology Data Exchange (ETDEWEB)
Stancil, P.C. [Oak Ridge National Lab., TN (United States); Zygelman, B. [W.M. Keck Lab. for Computational Physics, Univ. of Nevada, Las Vegas, NV (United States); Kirby, K. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)
1997-12-31
Recent progress on the application of a quantal, molecular-orbital, close-coupling approach to the calculation of electron capture in collisions of multiply charged ions with molecules is discussed. Preliminary results for single electron capture by N{sup 2+} with H{sub 2} are presented. Electron capture by multiply charged ions colliding with H{sub 2} is an important process in laboratory and astrophysical plasmas. It provides a recombination mechanism for multiply charged ions in x-ray ionized astronomical environments which may have sparse electron and atomic hydrogen abundances. In the divertor region of a tokamak fusion device, charge exchange of impurity ions with H{sub 2} plays a role in the ionization balance and the production of radiative energy loss leading to cooling, X-ray and ultraviolet auroral emission from Jupiter is believed to be due to charge exchange of O and S ions with H{sub 2} in the Jovian atmosphere. Solar wind ions interacting with cometary molecules may have produced the x-rays observed from Comet Hyakutake. In order to model and understand the behavior of these environments, it is necessary to obtain total, electronic state-selective (ESS), and vibrational (or rotational) state-selective (VSS) capture cross sections for collision energies as low as 10 meV/amu to as high as 100 keV/amu in some instances. Fortunately, charge transfer with molecular targets has received considerable experimental attention. Numerous measurements have been made with flow tubes, ion traps, and ion beams. Flow tube and ion trap studies generally provide information on rate coefficients for temperatures between 800 K and 20,000 K. In this article, we report on the progress of our group in implementing a quantum-mechanical Molecular Orbital Close Coupling (MOCC) approach to the study of electron capture by multiply charged ions in collisions with molecules. We illustrate this with a preliminary investigation of Single Electron Capture (SEC) by N{sup 2+} with H
International Nuclear Information System (INIS)
Conti, C.F.S.; Watson, F.V.
1991-01-01
A computational code to solve a two energy group neutron diffusion problem has been developed base d on the Response Matrix Method. That method solves the global problem of PWR core, without using the cross sections homogenization process, thus it is equivalent to a pontwise core calculation. The present version of the code calculates the response matrices by the first order perturbative method and considers developments on arbitrary order Fourier series for the boundary fluxes and interior fluxes. (author)
International Nuclear Information System (INIS)
Bykov, V.P.; Gerasimov, A.V.
1992-08-01
A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab
Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.
Ding, Xinqiang; Vilseck, Jonah Z; Hayes, Ryan L; Brooks, Charles L
2017-06-13
λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present article, we describe an alternative formulation of λ-dynamics that utilizes the Gibbs sampler framework, which we call Gibbs sampler-based λ-dynamics (GSLD). GSLD, like traditional λ-dynamics, can be readily extended to calculate free energy differences between multiple ligands in one simulation. We also introduce a new free energy estimator, the Rao-Blackwell estimator (RBE), for use in conjunction with GSLD. Compared with the current empirical estimator, the advantage of RBE is that RBE is an unbiased estimator and its variance is usually smaller than the current empirical estimator. We also show that the multistate Bennett acceptance ratio equation or the unbinned weighted histogram analysis method equation can be derived using the RBE. We illustrate the use and performance of this new free energy computational framework by application to a simple harmonic system as well as relevant calculations of small molecule relative free energies of solvation and binding to a protein receptor. Our findings demonstrate consistent and improved performance compared with conventional alchemical free energy methods.
Schwenke, David W.; Truhlar, Donald G.
1988-04-01
We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.
Shi, Baoli; Wang, Yue; Jia, Lina
2011-02-11
Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.
Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.
2017-02-01
Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.
Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald
2016-02-01
A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.
Weather Correlations to Calculate Infiltration Rates for U. S. Commercial Building Energy Models.
Ng, Lisa C; Quiles, Nelson Ojeda; Dols, W Stuart; Emmerich, Steven J
2018-01-01
As building envelope performance improves, a greater percentage of building energy loss will occur through envelope leakage. Although the energy impacts of infiltration on building energy use can be significant, current energy simulation software have limited ability to accurately account for envelope infiltration and the impacts of improved airtightness. This paper extends previous work by the National Institute of Standards and Technology that developed a set of EnergyPlus inputs for modeling infiltration in several commercial reference buildings using Chicago weather. The current work includes cities in seven additional climate zones and uses the updated versions of the prototype commercial building types developed by the Pacific Northwest National Laboratory for the U. S. Department of Energy. Comparisons were made between the predicted infiltration rates using three representations of the commercial building types: PNNL EnergyPlus models, CONTAM models, and EnergyPlus models using the infiltration inputs developed in this paper. The newly developed infiltration inputs in EnergyPlus yielded average annual increases of 3 % and 8 % in the HVAC electrical and gas use, respectively, over the original infiltration inputs in the PNNL EnergyPlus models. When analyzing the benefits of building envelope airtightening, greater HVAC energy savings were predicted using the newly developed infiltration inputs in EnergyPlus compared with using the original infiltration inputs. These results indicate that the effects of infiltration on HVAC energy use can be significant and that infiltration can and should be better accounted for in whole-building energy models.
Chang, Wen-Chi; Chen, Yu-Chi; Chien, Chih-Jen; Wang, An-Bang; Lee, Chih-Kung
2011-04-01
A testing system contains an advanced vibrometer/interferometer device (AVID) and a high-speed electronic speckle pattern interferometer (ESPI) was developed. AVID is a laser Doppler vibrometer that can be used to detect single-point linear and angular velocity with DC to 20 MHz bandwidth and with nanometer resolution. In swept frequency mode, frequency response from mHz to MHz of the structure of interest can be measured. The ESPI experimental setup can be used to measure full-field out-of-plane displacement. A 5-1 phase shifting method and a correlation algorithm were used to analyze the phase difference between the reference signal and the speckle signal scattered from the sample surface. In order to show the efficiency and effectiveness of AVID and ESPI, we designed a micro-speaker composed of a plate with fixed boundaries and two piezo-actuators attached to the sides of the plate. The AVID was used to measure the vibration of one of the piezo-actuators and the ESPI was adopted to measure the two-dimensional out-of-plane displacement of the plate. A microphone was used to measure the acoustic response created by the micro-speaker. Driving signal includes random signal, sinusoidal signal, amplitude modulated high-frequency carrier signal, etc. Angular response induced by amplitude modulated high-frequency carrier signal was found to be significantly narrower than the frequency responses created by other types of driving signals. The validity of our newly developed NDE system are detailed by comparing the relationship between the vibration signal of the micro-speaker and the acoustic field generated.
Fleckenstein, Johannes; Lill, Christian; Lüdtke, Rainer; Gleditsch, Jochen; Rasp, Gerd; Irnich, Dominik
2009-09-01
One out of 4 patients visiting a general practitioner reports of a sore throat associated with pain on swallowing. This study was established to examine the immediate pain alleviating effect of a single point acupuncture treatment applied to the large intestine meridian of patients with sore throat. Sixty patients with acute tonsillitis and pharyngitis were enrolled in this randomized placebo-controlled trial. They either received acupuncture, or sham laser acupuncture, directed to the large intestine meridian section between acupuncture points LI 8 and LI 10. The main outcome measure was the change of pain intensity on swallowing a sip of water evaluated by a visual analog scale 15 minutes after treatment. A credibility assessment regarding the respective treatment was performed. The pain intensity for the acupuncture group before and immediately after therapy was 5.6+/-2.8 and 3.0+/-3.0, and for the sham group 5.6+/-2.5 and 3.8+/-2.5, respectively. Despite the articulation of a more pronounced improvement among the acupuncture group, there was no significant difference between groups (Delta=0.9, confidence interval: -0.2-2.0; P=0.12; analysis of covariance). Patients' satisfaction was high in both treatment groups. The study was prematurely terminated due to a subsequent lack of suitable patients. A single acupuncture treatment applied to a selected area of the large intestine meridian was no more effective in the alleviation of pain associated with clinical sore throat than sham laser acupuncture applied to the same area. Hence, clinically relevant improvement could be achieved. Pain alleviation might partly be due to the intense palpation of the large intestine meridian. The benefit of a comprehensive acupuncture treatment protocol in this condition should be subject to further trials.
International Nuclear Information System (INIS)
Horowitz, Marvin J.; Bertoldi, Paolo
2015-01-01
This study is an impact analysis of European Union (EU) energy efficiency policy that employs both top-down energy consumption data and bottom-up energy efficiency statistics or indicators. As such, it may be considered a contribution to the effort called for in the EU's 2006 Energy Services Directive (ESD) to develop a harmonized calculation model. Although this study does not estimate the realized savings from individual policy measures, it does provide estimates of realized energy savings for energy efficiency policy measures in aggregate. Using fixed effects panel models, the annual cumulative savings in 2011 of combined household and manufacturing sector electricity and natural gas usage attributed to EU energy efficiency policies since 2000 is estimated to be 1136 PJ; the savings attributed to energy efficiency policies since 2006 is estimated to be 807 PJ, or the equivalent of 5.6% of 2011 EU energy consumption. As well as its contribution to energy efficiency policy analysis, this study adds to the development of methods that can improve the quality of information provided by standardized energy efficiency and sustainable resource indexes. - Highlights: • Impact analysis of European Union energy efficiency policy. • Harmonization of top-down energy consumption and bottom-up energy efficiency indicators. • Fixed effects models for Member States for household and manufacturing sectors and combined electricity and natural gas usage. • EU energy efficiency policies since 2000 are estimated to have saved 1136 Petajoules. • Energy savings attributed to energy efficiency policies since 2006 are 5.6 percent of 2011 combined electricity and natural gas usage.